Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379052/Gau-12416.inp" -scrdir="/scratch/webmo-13362/379052/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12417. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --------------------- C14H14O3 (S)-Naproxen --------------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 C 9 B9 6 A8 7 D7 0 C 10 B10 9 A9 6 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 O 11 B13 10 A12 9 D11 0 C 14 B14 11 A13 10 D12 0 H 15 B15 14 A14 11 D13 0 H 15 B16 14 A15 11 D14 0 H 15 B17 14 A16 11 D15 0 H 10 B18 9 A17 6 D16 0 H 9 B19 6 A18 7 D17 0 H 4 B20 5 A19 6 D18 0 H 3 B21 2 A20 7 D19 0 C 1 B22 2 A21 3 D20 0 O 23 B23 1 A22 2 D21 0 H 24 B24 23 A23 1 D22 0 O 23 B25 1 A24 2 D23 0 C 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 H 27 B28 1 A27 2 D26 0 H 27 B29 1 A28 2 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.09 B13 1.5 B14 1.5 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.54 B23 1.5 B24 1.05 B25 1.275 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 119.99261 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 A17 120. A18 120. A19 120. A20 120. A21 109.47122 A22 120. A23 120. A24 120. A25 109.47122 A26 109.47122 A27 109.47122 A28 109.47122 A29 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 180. D6 -179.01099 D7 179.01099 D8 0. D9 0. D10 180. D11 180. D12 0. D13 180. D14 -60. D15 60. D16 180. D17 0. D18 -180. D19 -180. D20 0. D21 165.00551 D22 180. D23 -14.99449 D24 120. D25 19.9387 D26 139.9387 D27 -100.0613 D28 -120. 9 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(1,23) 1.54 estimate D2E/DX2 ! ! R3 R(1,27) 1.09 estimate D2E/DX2 ! ! R4 R(1,31) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,22) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,21) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.4245 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.4245 estimate D2E/DX2 ! ! R15 R(7,8) 1.09 estimate D2E/DX2 ! ! R16 R(9,10) 1.4245 estimate D2E/DX2 ! ! R17 R(9,20) 1.09 estimate D2E/DX2 ! ! R18 R(10,11) 1.4245 estimate D2E/DX2 ! ! R19 R(10,19) 1.09 estimate D2E/DX2 ! ! R20 R(11,12) 1.4245 estimate D2E/DX2 ! ! R21 R(11,14) 1.5 estimate D2E/DX2 ! ! R22 R(12,13) 1.09 estimate D2E/DX2 ! ! R23 R(14,15) 1.5 estimate D2E/DX2 ! ! R24 R(15,16) 1.09 estimate D2E/DX2 ! ! R25 R(15,17) 1.09 estimate D2E/DX2 ! ! R26 R(15,18) 1.09 estimate D2E/DX2 ! ! R27 R(23,24) 1.5 estimate D2E/DX2 ! ! R28 R(23,26) 1.275 estimate D2E/DX2 ! ! R29 R(24,25) 1.05 estimate D2E/DX2 ! ! R30 R(27,28) 1.09 estimate D2E/DX2 ! ! R31 R(27,29) 1.09 estimate D2E/DX2 ! ! R32 R(27,30) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,27) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.4712 estimate D2E/DX2 ! ! A4 A(23,1,27) 109.4712 estimate D2E/DX2 ! ! A5 A(23,1,31) 109.4712 estimate D2E/DX2 ! ! A6 A(27,1,31) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,22) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,22) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,21) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,21) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.9926 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.9926 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A25 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A26 A(6,9,20) 120.0 estimate D2E/DX2 ! ! A27 A(10,9,20) 119.9926 estimate D2E/DX2 ! ! A28 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A29 A(9,10,19) 120.0 estimate D2E/DX2 ! ! A30 A(11,10,19) 120.0 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A32 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A33 A(12,11,14) 120.0 estimate D2E/DX2 ! ! A34 A(5,12,11) 120.0 estimate D2E/DX2 ! ! A35 A(5,12,13) 120.0 estimate D2E/DX2 ! ! A36 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A37 A(11,14,15) 120.0 estimate D2E/DX2 ! ! A38 A(14,15,16) 109.4712 estimate D2E/DX2 ! ! A39 A(14,15,17) 109.4712 estimate D2E/DX2 ! ! A40 A(14,15,18) 109.4712 estimate D2E/DX2 ! ! A41 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A42 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A43 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A44 A(1,23,24) 120.0 estimate D2E/DX2 ! ! A45 A(1,23,26) 120.0 estimate D2E/DX2 ! ! A46 A(24,23,26) 120.0 estimate D2E/DX2 ! ! A47 A(23,24,25) 120.0 estimate D2E/DX2 ! ! A48 A(1,27,28) 109.4712 estimate D2E/DX2 ! ! A49 A(1,27,29) 109.4712 estimate D2E/DX2 ! ! A50 A(1,27,30) 109.4712 estimate D2E/DX2 ! ! A51 A(28,27,29) 109.4712 estimate D2E/DX2 ! ! A52 A(28,27,30) 109.4712 estimate D2E/DX2 ! ! A53 A(29,27,30) 109.4712 estimate D2E/DX2 ! ! D1 D(23,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(23,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(27,1,2,3) 120.0 estimate D2E/DX2 ! ! D4 D(27,1,2,7) -60.0 estimate D2E/DX2 ! ! D5 D(31,1,2,3) -120.0 estimate D2E/DX2 ! ! D6 D(31,1,2,7) 60.0 estimate D2E/DX2 ! ! D7 D(2,1,23,24) 165.0055 estimate D2E/DX2 ! ! D8 D(2,1,23,26) -14.9945 estimate D2E/DX2 ! ! D9 D(27,1,23,24) 45.0055 estimate D2E/DX2 ! ! D10 D(27,1,23,26) -134.9945 estimate D2E/DX2 ! ! D11 D(31,1,23,24) -74.9945 estimate D2E/DX2 ! ! D12 D(31,1,23,26) 105.0055 estimate D2E/DX2 ! ! D13 D(2,1,27,28) 19.9387 estimate D2E/DX2 ! ! D14 D(2,1,27,29) 139.9387 estimate D2E/DX2 ! ! D15 D(2,1,27,30) -100.0613 estimate D2E/DX2 ! ! D16 D(23,1,27,28) 139.9387 estimate D2E/DX2 ! ! D17 D(23,1,27,29) -100.0613 estimate D2E/DX2 ! ! D18 D(23,1,27,30) 19.9387 estimate D2E/DX2 ! ! D19 D(31,1,27,28) -100.0613 estimate D2E/DX2 ! ! D20 D(31,1,27,29) 19.9387 estimate D2E/DX2 ! ! D21 D(31,1,27,30) 139.9387 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D23 D(1,2,3,22) 0.0 estimate D2E/DX2 ! ! D24 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D25 D(7,2,3,22) 180.0 estimate D2E/DX2 ! ! D26 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D27 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D29 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D31 D(2,3,4,21) 180.0 estimate D2E/DX2 ! ! D32 D(22,3,4,5) 180.0 estimate D2E/DX2 ! ! D33 D(22,3,4,21) 0.0 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D35 D(3,4,5,12) 179.011 estimate D2E/DX2 ! ! D36 D(21,4,5,6) 180.0 estimate D2E/DX2 ! ! D37 D(21,4,5,12) -0.989 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 179.0109 estimate D2E/DX2 ! ! D40 D(12,5,6,7) -179.0109 estimate D2E/DX2 ! ! D41 D(12,5,6,9) 0.0 estimate D2E/DX2 ! ! D42 D(4,5,12,11) -179.011 estimate D2E/DX2 ! ! D43 D(4,5,12,13) 0.989 estimate D2E/DX2 ! ! D44 D(6,5,12,11) 0.0 estimate D2E/DX2 ! ! D45 D(6,5,12,13) -180.0 estimate D2E/DX2 ! ! D46 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D47 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D48 D(9,6,7,2) -179.011 estimate D2E/DX2 ! ! D49 D(9,6,7,8) 0.989 estimate D2E/DX2 ! ! D50 D(5,6,9,10) 0.0 estimate D2E/DX2 ! ! D51 D(5,6,9,20) -179.011 estimate D2E/DX2 ! ! D52 D(7,6,9,10) 179.011 estimate D2E/DX2 ! ! D53 D(7,6,9,20) 0.0 estimate D2E/DX2 ! ! D54 D(6,9,10,11) 0.0 estimate D2E/DX2 ! ! D55 D(6,9,10,19) 180.0 estimate D2E/DX2 ! ! D56 D(20,9,10,11) 179.0111 estimate D2E/DX2 ! ! D57 D(20,9,10,19) -0.9889 estimate D2E/DX2 ! ! D58 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D59 D(9,10,11,14) 180.0 estimate D2E/DX2 ! ! D60 D(19,10,11,12) -180.0 estimate D2E/DX2 ! ! D61 D(19,10,11,14) 0.0 estimate D2E/DX2 ! ! D62 D(10,11,12,5) 0.0 estimate D2E/DX2 ! ! D63 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D64 D(14,11,12,5) 180.0 estimate D2E/DX2 ! ! D65 D(14,11,12,13) 0.0 estimate D2E/DX2 ! ! D66 D(10,11,14,15) 0.0 estimate D2E/DX2 ! ! D67 D(12,11,14,15) -180.0 estimate D2E/DX2 ! ! D68 D(11,14,15,16) 180.0 estimate D2E/DX2 ! ! D69 D(11,14,15,17) -60.0 estimate D2E/DX2 ! ! D70 D(11,14,15,18) 60.0 estimate D2E/DX2 ! ! D71 D(1,23,24,25) 180.0 estimate D2E/DX2 ! ! D72 D(26,23,24,25) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 167 maximum allowed number of steps= 186. 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 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 6 0 -2.467214 -0.021295 4.388841 10 6 0 -2.467123 -0.042591 5.813182 11 6 0 -1.233469 -0.042591 6.525432 12 6 0 0.000092 -0.021295 5.813341 13 1 0 0.944060 -0.021295 6.358341 14 8 0 -1.233373 -0.065015 8.025264 15 6 0 -2.532314 -0.087439 8.775096 16 1 0 -2.333077 -0.101740 9.846637 17 1 0 -3.111562 0.801413 8.525070 18 1 0 -3.096200 -0.978284 8.498460 19 1 0 -3.411020 -0.058885 6.358060 20 1 0 -3.410971 -0.037588 3.843719 21 1 0 2.177621 0.000000 4.221750 22 1 0 2.177621 0.000000 1.707250 23 6 0 1.451926 0.000000 -0.513333 24 8 0 1.740764 -0.336095 -1.946377 25 1 0 2.730713 -0.336095 -2.296377 26 8 0 2.408495 0.285681 0.279753 27 6 0 -0.513831 -0.889981 -0.363333 28 1 0 -1.149615 -1.290296 0.426367 29 1 0 -1.126818 -0.628886 -1.225990 30 1 0 0.221109 -1.640744 -0.653711 31 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 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 C 5.034831 3.768752 4.273394 3.768813 2.467306 10 C 6.315187 4.934429 5.135931 4.273394 2.849000 11 C 6.641123 5.135931 4.934429 3.768752 2.467306 12 C 5.813380 4.273394 3.768752 2.467214 1.424500 13 H 6.428079 4.910001 4.116345 2.697267 2.184034 14 O 8.119747 6.601824 6.278386 5.000002 3.840293 15 C 9.133596 7.665956 7.532442 6.339029 5.065383 16 H 10.119776 8.628663 8.390866 7.127372 5.936279 17 H 9.110483 7.688646 7.672772 6.559677 5.237476 18 H 9.097655 7.678780 7.662885 6.553896 5.237476 19 H 7.215501 5.903577 6.199527 5.363383 3.939000 20 H 5.139097 4.116219 4.909860 4.647777 3.454485 21 H 4.750285 3.454536 2.184034 1.090000 2.184034 22 H 2.767081 2.184034 1.090000 2.184034 3.454536 23 C 1.540000 2.514809 2.774184 4.195765 5.112823 24 O 2.632793 3.911271 4.242474 5.655941 6.578770 25 H 3.583727 4.720968 4.800432 6.167041 7.229385 26 O 2.441460 2.733255 2.313571 3.605753 4.771621 27 C 1.090000 2.163046 3.269104 4.490884 4.862177 28 H 1.779963 2.055883 3.267825 4.231999 4.323070 29 H 1.779963 3.052198 4.250350 5.477607 5.761365 30 H 1.779963 2.748326 3.487391 4.740272 5.307529 31 H 1.090000 2.163046 3.269104 4.490884 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 C 1.424500 2.467214 2.697267 0.000000 10 C 2.467306 3.768752 4.116345 1.424500 0.000000 11 C 2.849000 4.273394 4.910001 2.467306 1.424500 12 C 2.467306 3.768813 4.647889 2.849000 2.467306 13 H 3.454536 4.647889 5.601606 3.939000 3.454536 14 O 4.349000 5.773380 6.388516 3.840293 2.532973 15 C 5.261872 6.651443 7.077281 4.387237 2.962972 16 H 6.267902 7.674230 8.141508 5.460037 4.036116 17 H 5.260704 6.596747 6.927999 4.266195 2.912384 18 H 5.260704 6.590999 6.922526 4.266195 2.912384 19 H 3.454536 4.647802 4.811941 2.184034 1.090000 20 H 2.184034 2.697202 2.467198 1.090000 2.183955 21 H 3.454536 3.939000 5.029000 4.647889 4.910001 22 H 3.939000 3.454536 4.355242 5.363383 6.199527 23 C 4.976860 3.854969 4.254950 6.276259 7.442147 24 O 6.370217 5.156412 5.368024 7.611909 8.831942 25 H 7.176866 6.043109 6.343006 8.474059 9.636834 26 O 4.988632 4.151819 4.811634 6.383681 7.382292 27 C 4.199105 2.855081 2.801353 5.210900 6.533204 28 H 3.498130 2.237359 2.088617 4.364359 5.684221 29 H 4.944064 3.536250 3.178613 5.804494 7.189582 30 H 4.853995 3.640465 3.744340 5.939447 7.183410 31 H 4.199105 2.855081 2.801353 5.218169 6.544798 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 H 2.184034 1.090000 0.000000 14 O 1.500000 2.532973 2.742582 0.000000 15 C 2.598076 3.897365 4.234413 1.500000 0.000000 16 H 3.499006 4.660218 4.786889 2.127933 1.090000 17 H 2.870214 4.208648 4.671149 2.127933 1.090000 18 H 2.870214 4.208648 4.671149 2.127933 1.090000 19 H 2.184034 3.454536 4.355242 2.742582 2.571965 20 H 3.454435 3.938912 5.028905 4.714659 5.009292 21 H 4.116345 2.697267 2.467214 5.109386 6.551648 22 H 5.903577 4.647802 4.811941 7.180279 8.493856 23 C 7.533749 6.491154 6.890449 8.951128 10.107262 24 O 8.983526 7.958784 8.348782 10.409255 11.544306 25 H 9.676011 8.562880 8.842814 11.060006 12.261272 26 O 7.237414 6.042783 6.260034 8.566162 9.834717 27 C 6.977896 6.258597 6.932601 8.459721 9.393042 28 H 6.225945 5.652581 6.417332 7.697504 8.547514 29 H 7.774294 7.154807 7.885415 9.269034 10.113867 30 H 7.497332 6.670399 7.232852 8.939969 9.944672 31 H 6.988752 6.264650 6.938067 8.473389 9.409597 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 H 3.651571 2.350685 2.350685 0.000000 20 H 6.099262 4.765355 4.759265 2.514431 0.000000 21 H 7.210833 6.865587 6.860064 5.983326 5.601489 22 H 9.306255 8.666048 8.653945 7.270929 5.983166 23 C 11.030213 10.156792 10.141741 8.418299 6.529402 24 O 12.479034 11.596990 11.528367 9.776573 7.755945 25 H 13.158635 12.350296 12.283885 10.615884 8.689659 26 O 10.684469 9.935907 9.972282 8.422072 6.831731 27 C 10.400696 9.413434 9.230808 7.366244 5.178734 28 H 9.568424 8.591476 8.309346 6.466475 4.285009 29 H 11.150606 10.053264 9.928014 7.941051 5.591863 30 H 10.915572 10.065826 9.757337 8.053544 5.999083 31 H 10.418093 9.260657 9.417560 7.380459 5.191637 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 C 4.790370 2.336156 0.000000 24 O 6.192704 3.694968 1.500000 0.000000 25 H 6.550179 4.055601 2.219797 1.050000 0.000000 26 O 3.959072 1.473996 1.275000 2.405852 2.669621 27 C 5.390637 3.510455 2.163046 2.809984 3.817134 28 H 5.209634 3.791572 3.052198 3.859365 4.835367 29 H 6.402553 4.463038 2.748326 2.971146 4.013976 30 H 5.503644 3.477659 2.055883 2.383787 3.270867 31 H 5.390637 3.510455 2.163046 3.015375 3.970766 26 27 28 29 30 26 O 0.000000 27 C 3.214923 0.000000 28 H 3.894271 1.090000 0.000000 29 H 3.949954 1.090000 1.779963 0.000000 30 H 3.060576 1.090000 1.779963 1.779963 0.000000 31 H 3.052659 1.779963 2.404466 1.851185 2.651231 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.068642 0.833967 -0.227182 2 6 0 -1.628562 0.294074 -0.147905 3 6 0 -1.399153 -1.104288 -0.002457 4 6 0 -0.067079 -1.603689 0.070874 5 6 0 1.035586 -0.704729 -0.001244 6 6 0 0.806176 0.693633 -0.146693 7 6 0 -0.525898 1.193034 -0.220023 8 1 0 -0.701437 2.263034 -0.331318 9 6 0 1.908297 1.594708 -0.197627 10 6 0 3.239827 1.097421 -0.103112 11 6 0 3.469237 -0.300941 0.042336 12 6 0 2.367116 -1.202016 0.093271 13 1 0 2.542656 -2.272016 0.204565 14 8 0 4.871340 -0.824585 0.141860 15 6 0 6.031874 0.124248 0.088227 16 1 0 6.963131 -0.435484 0.175183 17 1 0 6.018209 0.661755 -0.859929 18 1 0 5.957603 0.835956 0.910452 19 1 0 4.083149 1.786906 -0.142086 20 1 0 1.732292 2.666194 -0.292702 21 1 0 0.108461 -2.673689 0.182169 22 1 0 -2.242890 -1.792155 0.052727 23 6 0 -4.062550 -0.337965 -0.125577 24 8 0 -5.510561 -0.070669 0.160461 25 1 0 -6.188225 -0.869714 0.229737 26 8 0 -3.654618 -1.535434 -0.284588 27 6 0 -3.241686 1.529377 0.594135 28 1 0 -2.285013 1.884809 0.976946 29 1 0 -3.826972 2.376276 0.235943 30 1 0 -3.786117 1.022457 1.390832 31 1 0 -3.211396 1.350174 -1.176525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7671881 0.1896286 0.1730530 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1121.1232385744 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 3.15D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.229889177 A.U. after 16 cycles NFock= 16 Conv=0.10D-07 -V/T= 2.0082 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20086 -19.16155 -19.15964 -10.34704 -10.25253 Alpha occ. eigenvalues -- -10.23813 -10.20313 -10.19866 -10.19778 -10.19628 Alpha occ. eigenvalues -- -10.19570 -10.19483 -10.19452 -10.18912 -10.18184 Alpha occ. eigenvalues -- -10.16306 -10.15366 -1.06287 -0.99592 -0.99261 Alpha occ. eigenvalues -- -0.92570 -0.85782 -0.79854 -0.76283 -0.73196 Alpha occ. eigenvalues -- -0.71011 -0.68131 -0.66023 -0.62702 -0.60617 Alpha occ. eigenvalues -- -0.59446 -0.57933 -0.54726 -0.53281 -0.51641 Alpha occ. eigenvalues -- -0.49707 -0.48016 -0.47044 -0.45329 -0.44645 Alpha occ. eigenvalues -- -0.44502 -0.43852 -0.42383 -0.41367 -0.40741 Alpha occ. eigenvalues -- -0.39658 -0.38964 -0.38304 -0.37971 -0.35730 Alpha occ. eigenvalues -- -0.34618 -0.33481 -0.32357 -0.31781 -0.31167 Alpha occ. eigenvalues -- -0.29778 -0.28426 -0.26671 -0.24707 -0.22374 Alpha occ. eigenvalues -- -0.19331 Alpha virt. eigenvalues -- -0.04231 -0.03720 0.00333 0.01923 0.02686 Alpha virt. eigenvalues -- 0.07247 0.07417 0.09689 0.10257 0.10787 Alpha virt. eigenvalues -- 0.12186 0.12957 0.14097 0.14286 0.15755 Alpha virt. eigenvalues -- 0.16501 0.16907 0.18782 0.19028 0.20193 Alpha virt. eigenvalues -- 0.20474 0.21435 0.22951 0.25355 0.26808 Alpha virt. eigenvalues -- 0.28848 0.30487 0.31476 0.32023 0.32999 Alpha virt. eigenvalues -- 0.34891 0.35998 0.36979 0.39147 0.46130 Alpha virt. eigenvalues -- 0.47782 0.48909 0.49302 0.50645 0.51927 Alpha virt. eigenvalues -- 0.52260 0.52571 0.53696 0.54855 0.55399 Alpha virt. eigenvalues -- 0.57031 0.57359 0.58082 0.58542 0.59014 Alpha virt. eigenvalues -- 0.59246 0.60819 0.61281 0.61546 0.62949 Alpha virt. eigenvalues -- 0.63523 0.64984 0.65983 0.66253 0.67912 Alpha virt. eigenvalues -- 0.68754 0.70892 0.74456 0.74549 0.76269 Alpha virt. eigenvalues -- 0.77154 0.78295 0.78350 0.81192 0.81234 Alpha virt. eigenvalues -- 0.82788 0.83298 0.84579 0.85008 0.85633 Alpha virt. eigenvalues -- 0.86762 0.87280 0.87832 0.88201 0.90423 Alpha virt. eigenvalues -- 0.91404 0.92148 0.93247 0.93814 0.95293 Alpha virt. eigenvalues -- 0.95966 0.96423 0.99239 0.99687 1.01334 Alpha virt. eigenvalues -- 1.02280 1.03058 1.03609 1.04622 1.06024 Alpha virt. eigenvalues -- 1.08617 1.10920 1.12752 1.13694 1.16151 Alpha virt. eigenvalues -- 1.18439 1.19974 1.21795 1.23362 1.24012 Alpha virt. eigenvalues -- 1.25043 1.27444 1.28191 1.32954 1.33435 Alpha virt. eigenvalues -- 1.34708 1.38075 1.38411 1.39983 1.40926 Alpha virt. eigenvalues -- 1.42672 1.43786 1.46900 1.47703 1.48280 Alpha virt. eigenvalues -- 1.48792 1.49824 1.51033 1.54137 1.54692 Alpha virt. eigenvalues -- 1.56972 1.63033 1.66397 1.67949 1.68981 Alpha virt. eigenvalues -- 1.72303 1.74499 1.75332 1.76411 1.78799 Alpha virt. eigenvalues -- 1.78945 1.80297 1.80914 1.83807 1.86263 Alpha virt. eigenvalues -- 1.86613 1.87054 1.89289 1.89839 1.92688 Alpha virt. eigenvalues -- 1.93819 1.94366 1.95283 1.95855 1.97018 Alpha virt. eigenvalues -- 1.98125 1.99794 2.02071 2.03725 2.05926 Alpha virt. eigenvalues -- 2.06984 2.11718 2.12866 2.13521 2.15381 Alpha virt. eigenvalues -- 2.17242 2.18299 2.19824 2.20394 2.22407 Alpha virt. eigenvalues -- 2.24588 2.27035 2.27970 2.28569 2.30212 Alpha virt. eigenvalues -- 2.31130 2.32702 2.35251 2.35798 2.36637 Alpha virt. eigenvalues -- 2.39125 2.43087 2.43476 2.48012 2.48673 Alpha virt. eigenvalues -- 2.51763 2.55499 2.58430 2.61028 2.63282 Alpha virt. eigenvalues -- 2.65316 2.65818 2.70538 2.74924 2.75974 Alpha virt. eigenvalues -- 2.77756 2.80170 2.81810 2.84260 2.85511 Alpha virt. eigenvalues -- 2.88595 2.91647 2.97396 2.99275 3.02043 Alpha virt. eigenvalues -- 3.06927 3.09828 3.34105 3.42655 3.44751 Alpha virt. eigenvalues -- 3.79639 4.02989 4.06952 4.09167 4.11135 Alpha virt. eigenvalues -- 4.12786 4.15821 4.18253 4.27245 4.28755 Alpha virt. eigenvalues -- 4.29375 4.34512 4.40470 4.41718 4.56945 Alpha virt. eigenvalues -- 4.68973 4.82115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203437 0.378222 -0.053375 0.006869 0.000678 0.003042 2 C 0.378222 4.936538 0.515850 -0.021485 -0.026307 -0.003542 3 C -0.053375 0.515850 5.095032 0.444257 -0.013324 -0.037043 4 C 0.006869 -0.021485 0.444257 5.205539 0.442964 -0.026288 5 C 0.000678 -0.026307 -0.013324 0.442964 4.706386 0.486282 6 C 0.003042 -0.003542 -0.037043 -0.026288 0.486282 4.687248 7 C -0.042250 0.479701 -0.026949 -0.068127 -0.039976 0.430859 8 H -0.005531 -0.052075 0.004711 0.000347 0.004156 -0.032774 9 C -0.000186 0.006499 -0.000104 0.012796 -0.027013 0.446068 10 C 0.000002 -0.000248 0.000030 -0.000326 -0.035237 -0.009044 11 C 0.000000 0.000037 -0.000243 0.006041 0.003524 -0.030514 12 C -0.000002 -0.000424 0.007198 -0.079171 0.417900 -0.037018 13 H 0.000000 0.000008 0.000182 -0.007749 -0.043078 0.004313 14 O 0.000000 0.000000 0.000000 -0.000036 0.001604 0.000112 15 C 0.000000 0.000000 0.000000 0.000001 -0.000038 -0.000023 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 19 H 0.000000 0.000002 0.000000 0.000006 0.000698 0.002536 20 H -0.000002 0.000140 0.000015 -0.000172 0.004141 -0.036601 21 H -0.000192 0.003387 -0.037067 0.353481 -0.043388 0.003885 22 H -0.002113 -0.038364 0.362609 -0.031186 0.003324 0.000654 23 C 0.384294 -0.041980 0.000671 0.000415 -0.000047 -0.000058 24 O -0.059077 0.000868 -0.000077 0.000002 0.000000 0.000000 25 H 0.004810 -0.000065 0.000014 -0.000001 0.000000 0.000000 26 O -0.061033 -0.005092 -0.103840 0.003269 -0.000088 -0.000023 27 C 0.187829 -0.117403 0.004261 -0.000307 -0.000019 0.000583 28 H -0.093869 -0.032206 0.003081 -0.000440 -0.000019 0.000189 29 H -0.022474 0.015184 -0.000515 0.000010 0.000002 -0.000004 30 H -0.098707 -0.002377 0.001182 0.000043 -0.000009 -0.000017 31 H 0.400821 -0.034344 0.002460 -0.000023 -0.000007 -0.000157 7 8 9 10 11 12 1 C -0.042250 -0.005531 -0.000186 0.000002 0.000000 -0.000002 2 C 0.479701 -0.052075 0.006499 -0.000248 0.000037 -0.000424 3 C -0.026949 0.004711 -0.000104 0.000030 -0.000243 0.007198 4 C -0.068127 0.000347 0.012796 -0.000326 0.006041 -0.079171 5 C -0.039976 0.004156 -0.027013 -0.035237 0.003524 0.417900 6 C 0.430859 -0.032774 0.446068 -0.009044 -0.030514 -0.037018 7 C 5.260534 0.342119 -0.083424 0.007566 -0.000586 0.014705 8 H 0.342119 0.600582 -0.007596 0.000161 0.000008 -0.000149 9 C -0.083424 -0.007596 5.142186 0.457248 0.003028 -0.062194 10 C 0.007566 0.000161 0.457248 5.116565 0.427691 -0.048797 11 C -0.000586 0.000008 0.003028 0.427691 4.615685 0.493005 12 C 0.014705 -0.000149 -0.062194 -0.048797 0.493005 5.234489 13 H -0.000124 0.000002 -0.000102 0.006078 -0.037676 0.348571 14 O 0.000000 0.000000 0.003271 -0.042602 0.232687 -0.034591 15 C 0.000000 0.000000 0.000376 -0.005075 -0.025335 0.001801 16 H 0.000000 0.000000 0.000003 0.000204 0.002262 -0.000028 17 H 0.000000 0.000000 -0.000145 0.002158 -0.003929 0.000027 18 H 0.000000 0.000000 -0.000155 0.002143 -0.003893 0.000036 19 H -0.000159 -0.000010 -0.037435 0.352802 -0.042808 0.004168 20 H -0.008094 0.006464 0.352358 -0.039235 0.002728 0.000445 21 H 0.000795 0.000018 -0.000172 0.000011 0.000148 -0.006701 22 H 0.003910 -0.000150 0.000003 0.000000 0.000001 -0.000152 23 C 0.002688 0.000086 0.000001 0.000000 0.000000 0.000001 24 O -0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 0.000389 0.000005 0.000000 0.000000 0.000000 0.000001 27 C -0.018032 0.001613 0.000013 0.000000 0.000000 0.000001 28 H 0.007594 0.005916 0.000018 -0.000003 0.000000 -0.000001 29 H 0.000514 -0.000775 -0.000002 0.000000 0.000000 0.000000 30 H -0.000315 -0.000004 0.000000 0.000000 0.000000 0.000000 31 H -0.006104 0.001795 0.000005 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000182 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.007749 -0.000036 0.000001 0.000000 0.000000 0.000000 5 C -0.043078 0.001604 -0.000038 0.000001 0.000001 -0.000001 6 C 0.004313 0.000112 -0.000023 0.000000 0.000000 0.000001 7 C -0.000124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000102 0.003271 0.000376 0.000003 -0.000145 -0.000155 10 C 0.006078 -0.042602 -0.005075 0.000204 0.002158 0.002143 11 C -0.037676 0.232687 -0.025335 0.002262 -0.003929 -0.003893 12 C 0.348571 -0.034591 0.001801 -0.000028 0.000027 0.000036 13 H 0.580632 0.000148 -0.000149 -0.000011 0.000017 0.000017 14 O 0.000148 8.268949 0.228839 -0.024753 -0.032001 -0.032001 15 C -0.000149 0.228839 4.892456 0.382971 0.362557 0.362544 16 H -0.000011 -0.024753 0.382971 0.532576 -0.033445 -0.033458 17 H 0.000017 -0.032001 0.362557 -0.033445 0.592495 -0.046594 18 H 0.000017 -0.032001 0.362544 -0.033458 -0.046594 0.592657 19 H -0.000129 -0.008437 0.004905 -0.000143 0.002664 0.002613 20 H 0.000014 -0.000031 -0.000003 0.000000 0.000002 0.000001 21 H 0.005739 -0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000002 -0.000192 -0.002113 0.384294 -0.059077 2 C 0.000002 0.000140 0.003387 -0.038364 -0.041980 0.000868 3 C 0.000000 0.000015 -0.037067 0.362609 0.000671 -0.000077 4 C 0.000006 -0.000172 0.353481 -0.031186 0.000415 0.000002 5 C 0.000698 0.004141 -0.043388 0.003324 -0.000047 0.000000 6 C 0.002536 -0.036601 0.003885 0.000654 -0.000058 0.000000 7 C -0.000159 -0.008094 0.000795 0.003910 0.002688 -0.000029 8 H -0.000010 0.006464 0.000018 -0.000150 0.000086 0.000000 9 C -0.037435 0.352358 -0.000172 0.000003 0.000001 0.000000 10 C 0.352802 -0.039235 0.000011 0.000000 0.000000 0.000000 11 C -0.042808 0.002728 0.000148 0.000001 0.000000 0.000000 12 C 0.004168 0.000445 -0.006701 -0.000152 0.000001 0.000000 13 H -0.000129 0.000014 0.005739 -0.000008 0.000000 0.000000 14 O -0.008437 -0.000031 -0.000001 0.000000 0.000000 0.000000 15 C 0.004905 -0.000003 0.000000 0.000000 0.000000 0.000000 16 H -0.000143 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.002664 0.000002 0.000000 0.000000 0.000000 0.000000 18 H 0.002613 0.000001 0.000000 0.000000 0.000000 0.000000 19 H 0.591141 -0.004081 0.000000 0.000000 0.000000 0.000000 20 H -0.004081 0.588290 0.000002 0.000000 0.000000 0.000000 21 H 0.000000 0.000002 0.593563 -0.004660 0.000023 0.000000 22 H 0.000000 0.000000 -0.004660 0.499422 -0.010673 -0.000531 23 C 0.000000 0.000000 0.000023 -0.010673 4.555243 0.215769 24 O 0.000000 0.000000 0.000000 -0.000531 0.215769 8.313935 25 H 0.000000 0.000000 0.000000 0.000168 0.000389 0.206406 26 O 0.000000 0.000000 0.000149 -0.022161 0.458136 -0.060965 27 C 0.000000 -0.000001 0.000006 -0.000444 -0.074970 0.004521 28 H 0.000000 0.000014 0.000004 0.000286 0.008945 -0.000017 29 H 0.000000 0.000000 0.000000 -0.000020 -0.002991 0.001164 30 H 0.000000 0.000000 0.000000 -0.000551 -0.042142 0.010225 31 H 0.000000 0.000000 0.000003 -0.000236 -0.036186 0.001058 25 26 27 28 29 30 1 C 0.004810 -0.061033 0.187829 -0.093869 -0.022474 -0.098707 2 C -0.000065 -0.005092 -0.117403 -0.032206 0.015184 -0.002377 3 C 0.000014 -0.103840 0.004261 0.003081 -0.000515 0.001182 4 C -0.000001 0.003269 -0.000307 -0.000440 0.000010 0.000043 5 C 0.000000 -0.000088 -0.000019 -0.000019 0.000002 -0.000009 6 C 0.000000 -0.000023 0.000583 0.000189 -0.000004 -0.000017 7 C 0.000001 0.000389 -0.018032 0.007594 0.000514 -0.000315 8 H 0.000000 0.000005 0.001613 0.005916 -0.000775 -0.000004 9 C 0.000000 0.000000 0.000013 0.000018 -0.000002 0.000000 10 C 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000001 0.000001 -0.000001 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000001 0.000014 0.000000 0.000000 21 H 0.000000 0.000149 0.000006 0.000004 0.000000 0.000000 22 H 0.000168 -0.022161 -0.000444 0.000286 -0.000020 -0.000551 23 C 0.000389 0.458136 -0.074970 0.008945 -0.002991 -0.042142 24 O 0.206406 -0.060965 0.004521 -0.000017 0.001164 0.010225 25 H 0.368116 0.004581 -0.000858 0.000016 0.000014 -0.000917 26 O 0.004581 8.244809 0.004817 -0.000353 -0.000092 0.001281 27 C -0.000858 0.004817 5.384312 0.401095 0.349147 0.414601 28 H 0.000016 -0.000353 0.401095 0.563580 -0.029855 -0.016690 29 H 0.000014 -0.000092 0.349147 -0.029855 0.621814 -0.026208 30 H -0.000917 0.001281 0.414601 -0.016690 -0.026208 0.579215 31 H -0.000118 0.000636 -0.093836 0.005413 -0.046118 0.017126 31 1 C 0.400821 2 C -0.034344 3 C 0.002460 4 C -0.000023 5 C -0.000007 6 C -0.000157 7 C -0.006104 8 H 0.001795 9 C 0.000005 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000003 22 H -0.000236 23 C -0.036186 24 O 0.001058 25 H -0.000118 26 O 0.000636 27 C -0.093836 28 H 0.005413 29 H -0.046118 30 H 0.017126 31 H 0.609552 Mulliken charges: 1 1 C -0.131192 2 C 0.039477 3 C -0.169017 4 C -0.240733 5 C 0.156891 6 C 0.147336 7 C -0.257208 8 H 0.131076 9 C -0.205345 10 C -0.192091 11 C 0.358139 12 C -0.253120 13 H 0.143305 14 O -0.561158 15 C -0.205826 16 H 0.173823 17 H 0.156193 18 H 0.156089 19 H 0.131665 20 H 0.133604 21 H 0.130965 22 H 0.240870 23 C 0.582386 24 O -0.633252 25 H 0.417445 26 O -0.464426 27 C -0.446929 28 H 0.177302 29 H 0.141207 30 H 0.164264 31 H 0.178260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047068 2 C 0.039477 3 C 0.071853 4 C -0.109768 5 C 0.156891 6 C 0.147336 7 C -0.126132 9 C -0.071741 10 C -0.060426 11 C 0.358139 12 C -0.109816 14 O -0.561158 15 C 0.280279 23 C 0.582386 24 O -0.215807 26 O -0.464426 27 C 0.035844 Electronic spatial extent (au): = 5949.8801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8736 Y= 2.2318 Z= -0.0094 Tot= 2.3967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.7111 YY= -94.3503 ZZ= -102.0560 XY= 8.8193 XZ= -0.7633 YZ= -2.9436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.9947 YY= -4.6445 ZZ= -12.3502 XY= 8.8193 XZ= -0.7633 YZ= -2.9436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2702 YYY= -2.8989 ZZZ= 0.2987 XYY= -4.4941 XXY= 2.9300 XXZ= 3.3560 XZZ= -12.4084 YZZ= -2.5440 YYZ= -1.5664 XYZ= 9.3711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4962.5369 YYYY= -796.2330 ZZZZ= -151.1168 XXXY= 477.6710 XXXZ= -30.3170 YYYX= 2.9439 YYYZ= -15.2016 ZZZX= 5.5133 ZZZY= 0.9464 XXYY= -1245.5075 XXZZ= -1145.0743 YYZZ= -173.9235 XXYZ= -38.9479 YYXZ= 4.3882 ZZXY= 5.7517 N-N= 1.121123238574D+03 E-N=-4.029241914642D+03 KE= 7.610206182801D+02 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 0.378701379 0.634760173 0.261328373 2 6 0.012955858 0.027202386 0.038756638 3 6 -0.013666232 -0.006220578 0.075324300 4 6 -0.014887571 -0.000689514 -0.036846116 5 6 0.015018560 -0.000376487 0.016152376 6 6 -0.017809711 -0.001655242 -0.014132775 7 6 0.036830078 0.002545053 -0.012486456 8 1 0.000010317 0.000652242 0.002765333 9 6 0.008139516 -0.000819884 0.039665941 10 6 0.004250852 0.000795486 -0.028927504 11 6 0.002730793 -0.000082043 0.035340167 12 6 -0.031197600 0.000002543 0.025124063 13 1 -0.003517214 -0.000129625 -0.000832894 14 8 -0.009886205 0.000390496 -0.034876860 15 6 0.024323534 0.000712736 -0.036029552 16 1 0.010111453 0.000117333 -0.002072198 17 1 -0.002649287 0.003093733 0.000490875 18 1 -0.002573005 -0.003141321 0.000425818 19 1 0.003254342 -0.000143605 -0.003312530 20 1 0.002415255 0.000632209 0.001513992 21 1 -0.002650818 -0.000783874 -0.000711453 22 1 -0.019385556 -0.004997921 0.034564705 23 6 0.125634602 0.056607797 0.008902768 24 8 -0.000933289 0.006010048 0.033880819 25 1 -0.047243877 0.004806613 0.041766912 26 8 -0.036239135 -0.011845174 -0.135908444 27 6 -0.387501962 -0.651980891 -0.281895899 28 1 -0.016568725 -0.022458307 -0.019956607 29 1 -0.009415355 -0.030013713 -0.016075977 30 1 -0.021310771 -0.031563830 -0.003762811 31 1 0.013059772 0.028573162 0.011825000 ------------------------------------------------------------------- Cartesian Forces: Max 0.651980891 RMS 0.120093756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.913145929 RMS 0.080555821 Search for a local minimum. Step number 1 out of a maximum of 167 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 0.00270 0.00369 0.00369 Eigenvalues --- 0.00369 0.01157 0.01513 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 --- 0.01766 0.05988 0.06189 0.06700 0.08143 Eigenvalues --- 0.09602 0.09602 0.09988 0.09988 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17921 0.17933 0.22271 Eigenvalues --- 0.22591 0.23501 0.23534 0.24474 0.24772 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36849 0.38255 Eigenvalues --- 0.38784 0.39877 0.40000 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 1.87198 RFO step: Lambda=-5.66776764D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.14301687 RMS(Int)= 0.00668036 Iteration 2 RMS(Cart)= 0.01154281 RMS(Int)= 0.00011277 Iteration 3 RMS(Cart)= 0.00005797 RMS(Int)= 0.00010958 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.09989 0.00000 0.05697 0.05697 2.96715 R2 2.91018 0.05599 0.00000 0.03193 0.03193 2.94211 R3 2.05980 0.91315 0.00000 0.18193 0.18193 2.24173 R4 2.05980 0.01323 0.00000 0.00703 0.00703 2.06683 R5 2.69191 0.01987 0.00000 0.00986 0.00987 2.70179 R6 2.69191 -0.02083 0.00000 -0.01021 -0.01019 2.68173 R7 2.69191 -0.02896 0.00000 -0.01430 -0.01431 2.67760 R8 2.05980 -0.03407 0.00000 -0.01809 -0.01809 2.04171 R9 2.69191 -0.01892 0.00000 -0.00940 -0.00943 2.68249 R10 2.05980 -0.00265 0.00000 -0.00141 -0.00141 2.05839 R11 2.69191 -0.01302 0.00000 -0.00636 -0.00638 2.68553 R12 2.69191 -0.00710 0.00000 -0.00346 -0.00346 2.68845 R13 2.69191 -0.01008 0.00000 -0.00496 -0.00495 2.68697 R14 2.69191 -0.00592 0.00000 -0.00285 -0.00285 2.68906 R15 2.05980 -0.00139 0.00000 -0.00074 -0.00074 2.05906 R16 2.69191 -0.03760 0.00000 -0.01860 -0.01860 2.67332 R17 2.05980 -0.00286 0.00000 -0.00152 -0.00152 2.05828 R18 2.69191 -0.01061 0.00000 -0.00535 -0.00535 2.68657 R19 2.05980 -0.00447 0.00000 -0.00237 -0.00237 2.05743 R20 2.69191 -0.04272 0.00000 -0.02115 -0.02115 2.67076 R21 2.83459 -0.07208 0.00000 -0.03932 -0.03932 2.79526 R22 2.05980 -0.00346 0.00000 -0.00184 -0.00184 2.05796 R23 2.83459 -0.04389 0.00000 -0.02395 -0.02395 2.81064 R24 2.05980 -0.00019 0.00000 -0.00010 -0.00010 2.05970 R25 2.05980 0.00382 0.00000 0.00203 0.00203 2.06183 R26 2.05980 0.00379 0.00000 0.00201 0.00201 2.06182 R27 2.83459 -0.08397 0.00000 -0.04582 -0.04582 2.78877 R28 2.40940 -0.11438 0.00000 -0.04232 -0.04232 2.36708 R29 1.98421 -0.05846 0.00000 -0.02942 -0.02942 1.95479 R30 2.05980 0.00345 0.00000 0.00183 0.00183 2.06164 R31 2.05980 0.01083 0.00000 0.00575 0.00575 2.06555 R32 2.05980 0.00837 0.00000 0.00445 0.00445 2.06425 A1 1.91063 0.12440 0.00000 0.08228 0.08256 1.99319 A2 1.91063 -0.04282 0.00000 -0.02577 -0.02572 1.88492 A3 1.91063 -0.03236 0.00000 -0.02214 -0.02179 1.88885 A4 1.91063 -0.03645 0.00000 -0.02190 -0.02181 1.88883 A5 1.91063 -0.04638 0.00000 -0.03223 -0.03204 1.87860 A6 1.91063 0.03362 0.00000 0.01976 0.01912 1.92975 A7 2.09440 0.16977 0.00000 0.10103 0.10101 2.19540 A8 2.09440 -0.12360 0.00000 -0.07349 -0.07351 2.02088 A9 2.09440 -0.04618 0.00000 -0.02754 -0.02750 2.06690 A10 2.09440 0.01705 0.00000 0.01036 0.01036 2.10476 A11 2.09440 0.01232 0.00000 0.00876 0.00876 2.10315 A12 2.09440 -0.02937 0.00000 -0.01912 -0.01912 2.07528 A13 2.09440 0.01480 0.00000 0.00882 0.00877 2.10317 A14 2.09440 -0.00667 0.00000 -0.00392 -0.00390 2.09050 A15 2.09440 -0.00813 0.00000 -0.00490 -0.00488 2.08952 A16 2.09440 -0.01688 0.00000 -0.01048 -0.01052 2.08388 A17 2.09427 0.01633 0.00000 0.00981 0.00985 2.10411 A18 2.09440 0.00054 0.00000 0.00066 0.00067 2.09507 A19 2.09440 -0.00260 0.00000 -0.00191 -0.00191 2.09249 A20 2.09440 -0.00686 0.00000 -0.00376 -0.00377 2.09063 A21 2.09427 0.00946 0.00000 0.00567 0.00568 2.09994 A22 2.09440 0.03381 0.00000 0.02075 0.02079 2.11518 A23 2.09440 -0.01444 0.00000 -0.00873 -0.00875 2.08564 A24 2.09440 -0.01936 0.00000 -0.01202 -0.01204 2.08236 A25 2.09440 0.00274 0.00000 0.00168 0.00168 2.09607 A26 2.09440 -0.00127 0.00000 -0.00077 -0.00077 2.09362 A27 2.09427 -0.00146 0.00000 -0.00090 -0.00090 2.09337 A28 2.09440 -0.00103 0.00000 -0.00089 -0.00088 2.09351 A29 2.09440 -0.00077 0.00000 -0.00041 -0.00041 2.09398 A30 2.09440 0.00179 0.00000 0.00130 0.00130 2.09569 A31 2.09440 0.00810 0.00000 0.00454 0.00455 2.09894 A32 2.09440 0.01078 0.00000 0.00655 0.00655 2.10095 A33 2.09440 -0.01889 0.00000 -0.01110 -0.01110 2.08330 A34 2.09440 -0.00350 0.00000 -0.00223 -0.00224 2.09215 A35 2.09440 0.00282 0.00000 0.00183 0.00184 2.09623 A36 2.09440 0.00068 0.00000 0.00040 0.00040 2.09480 A37 2.09440 -0.02508 0.00000 -0.01492 -0.01492 2.07948 A38 1.91063 -0.01775 0.00000 -0.01201 -0.01201 1.89862 A39 1.91063 0.00490 0.00000 0.00334 0.00334 1.91397 A40 1.91063 0.00490 0.00000 0.00335 0.00334 1.91397 A41 1.91063 0.00351 0.00000 0.00221 0.00220 1.91284 A42 1.91063 0.00349 0.00000 0.00220 0.00219 1.91283 A43 1.91063 0.00095 0.00000 0.00092 0.00090 1.91154 A44 2.09440 -0.09403 0.00000 -0.05594 -0.05595 2.03845 A45 2.09440 0.14206 0.00000 0.08451 0.08450 2.17889 A46 2.09440 -0.04803 0.00000 -0.02857 -0.02858 2.06581 A47 2.09440 -0.04776 0.00000 -0.03193 -0.03193 2.06246 A48 1.91063 0.03411 0.00000 0.02280 0.02251 1.93315 A49 1.91063 0.03262 0.00000 0.02182 0.02154 1.93217 A50 1.91063 0.03881 0.00000 0.02595 0.02565 1.93628 A51 1.91063 -0.03339 0.00000 -0.02232 -0.02257 1.88807 A52 1.91063 -0.03668 0.00000 -0.02454 -0.02483 1.88580 A53 1.91063 -0.03547 0.00000 -0.02370 -0.02399 1.88664 D1 0.00000 -0.01164 0.00000 -0.01175 -0.01169 -0.01169 D2 3.14159 -0.00834 0.00000 -0.00898 -0.00889 3.13271 D3 2.09440 -0.00633 0.00000 -0.00397 -0.00419 2.09020 D4 -1.04720 -0.00304 0.00000 -0.00120 -0.00139 -1.04858 D5 -2.09440 -0.01119 0.00000 -0.00911 -0.00900 -2.10339 D6 1.04720 -0.00789 0.00000 -0.00634 -0.00619 1.04100 D7 2.87989 -0.00748 0.00000 -0.00385 -0.00365 2.87624 D8 -0.26170 -0.01744 0.00000 -0.01234 -0.01228 -0.27398 D9 0.78549 -0.00888 0.00000 -0.00926 -0.00896 0.77653 D10 -2.35610 -0.01884 0.00000 -0.01775 -0.01760 -2.37369 D11 -1.30890 0.00066 0.00000 -0.00031 -0.00060 -1.30950 D12 1.83269 -0.00930 0.00000 -0.00881 -0.00923 1.82346 D13 0.34800 -0.04478 0.00000 -0.03033 -0.03036 0.31764 D14 2.44239 -0.04481 0.00000 -0.03035 -0.03040 2.41199 D15 -1.74640 -0.04451 0.00000 -0.03013 -0.03017 -1.77657 D16 2.44239 0.05902 0.00000 0.04125 0.04133 2.48372 D17 -1.74640 0.05900 0.00000 0.04123 0.04129 -1.70511 D18 0.34800 0.05929 0.00000 0.04145 0.04151 0.38951 D19 -1.74640 0.00048 0.00000 0.00047 0.00045 -1.74595 D20 0.34800 0.00046 0.00000 0.00045 0.00041 0.34841 D21 2.44239 0.00075 0.00000 0.00067 0.00064 2.44303 D22 -3.14159 0.00218 0.00000 0.00183 0.00194 -3.13965 D23 0.00000 -0.00058 0.00000 -0.00046 -0.00039 -0.00039 D24 0.00000 -0.00111 0.00000 -0.00094 -0.00093 -0.00093 D25 3.14159 -0.00387 0.00000 -0.00323 -0.00326 3.13833 D26 3.14159 -0.00150 0.00000 -0.00126 -0.00112 3.14048 D27 0.00000 -0.00244 0.00000 -0.00205 -0.00192 -0.00192 D28 0.00000 0.00180 0.00000 0.00150 0.00147 0.00147 D29 3.14159 0.00085 0.00000 0.00072 0.00066 -3.14093 D30 0.00000 -0.00030 0.00000 -0.00024 -0.00022 -0.00022 D31 3.14159 -0.00075 0.00000 -0.00062 -0.00062 3.14097 D32 3.14159 0.00246 0.00000 0.00205 0.00208 -3.13951 D33 0.00000 0.00201 0.00000 0.00167 0.00168 0.00168 D34 0.00000 0.00103 0.00000 0.00086 0.00084 0.00084 D35 3.12433 0.00072 0.00000 0.00060 0.00058 3.12491 D36 3.14159 0.00148 0.00000 0.00124 0.00124 -3.14035 D37 -0.01726 0.00117 0.00000 0.00098 0.00098 -0.01628 D38 0.00000 -0.00035 0.00000 -0.00030 -0.00031 -0.00031 D39 3.12433 -0.00001 0.00000 -0.00005 -0.00004 3.12429 D40 -3.12433 -0.00019 0.00000 -0.00013 -0.00014 -3.12447 D41 0.00000 0.00014 0.00000 0.00012 0.00012 0.00012 D42 -3.12433 0.00026 0.00000 0.00019 0.00019 -3.12414 D43 0.01726 0.00025 0.00000 0.00018 0.00018 0.01744 D44 0.00000 -0.00023 0.00000 -0.00019 -0.00019 -0.00019 D45 -3.14159 -0.00024 0.00000 -0.00019 -0.00019 3.14140 D46 0.00000 -0.00107 0.00000 -0.00088 -0.00087 -0.00087 D47 3.14159 -0.00012 0.00000 -0.00010 -0.00006 3.14153 D48 -3.12433 -0.00124 0.00000 -0.00104 -0.00104 -3.12537 D49 0.01726 -0.00030 0.00000 -0.00026 -0.00023 0.01703 D50 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 D51 -3.12433 -0.00034 0.00000 -0.00028 -0.00029 -3.12462 D52 3.12433 0.00023 0.00000 0.00018 0.00019 3.12453 D53 0.00000 -0.00012 0.00000 -0.00011 -0.00009 -0.00009 D54 0.00000 -0.00009 0.00000 -0.00007 -0.00007 -0.00007 D55 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 3.12433 0.00026 0.00000 0.00022 0.00022 3.12455 D57 -0.01726 0.00035 0.00000 0.00029 0.00029 -0.01697 D58 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 D59 3.14159 0.00013 0.00000 0.00011 0.00011 -3.14149 D60 -3.14159 -0.00008 0.00000 -0.00007 -0.00007 3.14153 D61 0.00000 0.00004 0.00000 0.00003 0.00003 0.00003 D62 0.00000 0.00016 0.00000 0.00012 0.00012 0.00012 D63 3.14159 0.00017 0.00000 0.00013 0.00013 -3.14146 D64 3.14159 0.00003 0.00000 0.00002 0.00002 -3.14157 D65 0.00000 0.00004 0.00000 0.00003 0.00003 0.00003 D66 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 D67 -3.14159 0.00010 0.00000 0.00008 0.00008 -3.14151 D68 3.14159 0.00001 0.00000 0.00001 0.00001 -3.14158 D69 -1.04720 -0.00356 0.00000 -0.00259 -0.00260 -1.04980 D70 1.04720 0.00360 0.00000 0.00262 0.00263 1.04983 D71 3.14159 -0.00371 0.00000 -0.00317 -0.00295 3.13864 D72 0.00000 0.00624 0.00000 0.00533 0.00510 0.00510 Item Value Threshold Converged? Maximum Force 0.913146 0.000450 NO RMS Force 0.080556 0.000300 NO Maximum Displacement 0.751736 0.001800 NO RMS Displacement 0.146317 0.001200 NO Predicted change in Energy=-2.364978D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064427 0.026470 0.039818 2 6 0 0.147053 0.019514 1.607773 3 6 0 1.349212 0.010397 2.381624 4 6 0 1.295371 0.002373 3.797503 5 6 0 0.045829 0.003526 4.471042 6 6 0 -1.155682 0.011778 3.712165 7 6 0 -1.096467 0.019158 2.291536 8 1 0 -2.023543 0.025399 1.719051 9 6 0 -2.412798 -0.008379 4.378617 10 6 0 -2.466040 -0.036534 5.791994 11 6 0 -1.261812 -0.044786 6.547582 12 6 0 -0.009732 -0.024956 5.892340 13 1 0 0.910324 -0.031487 6.474948 14 8 0 -1.306488 -0.074307 8.025803 15 6 0 -2.626770 -0.095198 8.710322 16 1 0 -2.463201 -0.115616 9.787731 17 1 0 -3.193071 0.798273 8.443012 18 1 0 -3.183156 -0.983630 8.407752 19 1 0 -3.428934 -0.051925 6.299891 20 1 0 -3.335262 -0.018137 3.799551 21 1 0 2.219562 -0.005114 4.373950 22 1 0 2.314187 0.007340 1.895690 23 6 0 1.448900 0.039272 -0.672222 24 8 0 1.461415 -0.299227 -2.108577 25 1 0 2.369756 -0.294615 -2.603496 26 8 0 2.536046 0.322157 -0.118048 27 6 0 -0.518884 -0.948702 -0.300816 28 1 0 -1.085662 -1.370494 0.530491 29 1 0 -1.218497 -0.718247 -1.108390 30 1 0 0.174242 -1.712742 -0.660060 31 1 0 -0.475961 0.925401 -0.270218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570146 0.000000 3 C 2.671139 1.429725 0.000000 4 C 3.954239 2.472619 1.416925 0.000000 5 C 4.431322 2.865102 2.462625 1.419511 0.000000 6 C 3.869757 2.475004 2.836342 2.452557 1.421123 7 C 2.533370 1.419110 2.447353 2.826501 2.460758 8 H 2.679448 2.173454 3.437252 3.916080 3.443288 9 C 4.996302 3.772425 4.259231 3.753442 2.460393 10 C 6.284486 4.933467 5.117516 4.257666 2.838310 11 C 6.641911 5.137193 4.916879 3.755575 2.454441 12 C 5.853218 4.287665 3.764718 2.468275 1.422669 13 H 6.490748 4.926924 4.116999 2.705202 2.182709 14 O 8.103427 6.581238 6.238323 4.965287 3.804096 15 C 9.079372 7.625841 7.474757 6.287169 5.012388 16 H 10.071292 8.587398 8.330714 7.072738 5.880188 17 H 9.045477 7.647443 7.615347 6.508481 5.186390 18 H 9.032686 7.637820 7.605568 6.502599 5.186377 19 H 7.169257 5.899895 6.179594 5.346396 3.927053 20 H 5.069070 4.114830 4.894448 4.630678 3.447193 21 H 4.840486 3.456535 2.174193 1.089255 2.175918 22 H 2.916512 2.186210 1.080425 2.157523 3.431894 23 C 1.556897 2.625562 3.055609 4.472514 5.331327 24 O 2.583264 3.954795 4.502262 5.916107 6.736982 25 H 3.522037 4.772198 5.097643 6.497330 7.452423 26 O 2.494244 2.962658 2.784624 4.119840 5.230913 27 C 1.186274 2.241345 3.406631 4.581734 4.898598 28 H 1.874827 2.147614 3.355914 4.269362 4.323903 29 H 1.875867 3.128347 4.393660 5.559371 5.766241 30 H 1.877963 2.853859 3.688035 4.905957 5.412048 31 H 1.093718 2.176150 3.346753 4.531662 4.858154 6 7 8 9 10 6 C 0.000000 7 C 1.421882 0.000000 8 H 2.173907 1.089609 0.000000 9 C 1.422992 2.467669 2.688113 0.000000 10 C 2.458670 3.759260 4.097378 1.414660 0.000000 11 C 2.837967 4.259737 4.888750 2.455709 1.421670 12 C 2.463273 3.761479 4.634038 2.840134 2.458383 13 H 3.450105 4.640120 5.588324 3.929158 3.444747 14 O 4.317132 5.738873 6.348167 3.811855 2.517119 15 C 5.211249 6.599676 7.018283 4.337856 2.923340 16 H 6.215975 7.620962 8.081880 5.410412 3.996521 17 H 5.210609 6.545489 6.868536 4.216494 2.872869 18 H 5.210569 6.539721 6.863058 4.216455 2.872880 19 H 3.445005 4.638142 4.792202 2.173873 1.088743 20 H 2.181535 2.699574 2.459875 1.089197 2.173871 21 H 3.439552 3.915749 5.005333 4.632364 4.895580 22 H 3.916579 3.433568 4.341362 5.339434 6.167145 23 C 5.099750 3.906809 4.216187 6.358141 7.557684 24 O 6.389598 5.099522 5.186622 7.561601 8.826830 25 H 7.239486 6.006205 6.171539 8.467860 9.692047 26 O 5.328764 4.369560 4.924718 6.694797 7.751008 27 C 4.175170 2.826773 2.700506 5.134998 6.461098 28 H 3.469672 2.243330 2.059323 4.292402 5.600741 29 H 4.875923 3.481114 3.032413 5.660169 7.045310 30 H 4.884569 3.650492 3.675807 5.914887 7.170059 31 H 4.141993 2.787273 2.676229 5.122006 6.452608 11 12 13 14 15 11 C 0.000000 12 C 1.413308 0.000000 13 H 2.173390 1.089027 0.000000 14 O 1.479190 2.497134 2.705779 0.000000 15 C 2.557947 3.846407 4.184733 1.487329 0.000000 16 H 3.456431 4.604542 4.728877 2.108099 1.089946 17 H 2.834284 4.161404 4.625973 2.120059 1.091074 18 H 2.834294 4.161367 4.625893 2.120055 1.091066 19 H 2.181243 3.443511 4.342836 2.735699 2.540771 20 H 3.442612 3.929244 5.018259 4.688313 4.962214 21 H 4.104414 2.697342 2.475680 5.076795 6.503781 22 H 5.867758 4.623295 4.789775 7.119989 8.418003 23 C 7.712367 6.724969 7.167783 9.124730 10.230411 24 O 9.077984 8.139666 8.605364 10.507975 11.567345 25 H 9.848499 8.826885 9.198768 11.249236 12.369621 26 O 7.680430 6.536531 6.799680 9.013577 10.235672 27 C 6.947630 6.282334 6.985335 8.409368 9.293667 28 H 6.163920 5.631830 6.411979 7.609767 8.420868 29 H 7.685658 7.138065 7.906360 9.157285 9.938739 30 H 7.536208 6.768781 7.367277 8.962212 9.912929 31 H 6.931178 6.252813 6.952316 8.397211 9.290732 16 17 18 19 20 16 H 0.000000 17 H 1.782182 0.000000 18 H 1.782169 1.782279 0.000000 19 H 3.619631 2.317636 2.317662 0.000000 20 H 6.052131 4.716829 4.710714 2.502322 0.000000 21 H 7.158876 6.819039 6.813106 5.967994 5.584458 22 H 9.226206 8.592025 8.579613 7.237675 5.961678 23 C 11.168668 10.257264 10.244423 8.509521 6.548912 24 O 12.528307 11.584679 11.516667 9.730314 7.615320 25 H 13.301580 12.416311 12.351403 10.627982 8.580366 26 O 11.104440 10.312188 10.349088 8.769884 7.066515 27 C 10.307918 9.309013 9.107069 7.269245 5.060725 28 H 9.442924 8.470697 8.160906 6.365180 4.192412 29 H 10.983529 9.870565 9.720456 7.759681 5.390615 30 H 10.893266 10.025463 9.696852 8.011373 5.922536 31 H 10.305105 9.127937 9.288728 7.269219 5.062498 21 22 23 24 25 21 H 0.000000 22 H 2.480098 0.000000 23 C 5.104875 2.709966 0.000000 24 O 6.533334 4.105528 1.475755 0.000000 25 H 6.985065 4.509650 2.165474 1.034432 0.000000 26 O 4.515011 2.050237 1.252605 2.345880 2.566225 27 C 5.499353 3.710114 2.232983 2.758877 3.751588 28 H 5.249852 3.914226 3.139739 3.820981 4.787411 29 H 6.510365 4.693700 2.806970 2.890999 3.910289 30 H 5.695663 3.750987 2.166669 2.398550 3.257040 31 H 5.449771 3.649510 2.156832 2.938147 3.876949 26 27 28 29 30 26 O 0.000000 27 C 3.313772 0.000000 28 H 4.049993 1.090970 0.000000 29 H 4.019926 1.093043 1.768899 0.000000 30 H 3.164286 1.092354 1.766891 1.769107 0.000000 31 H 3.075589 1.874845 2.506792 1.988836 2.744912 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.039041 0.752605 -0.237193 2 6 0 -1.600456 0.131088 -0.139466 3 6 0 -1.298816 -1.255711 0.033498 4 6 0 0.045374 -1.697218 0.110306 5 6 0 1.115152 -0.768903 0.016408 6 6 0 0.827291 0.612183 -0.154843 7 6 0 -0.523244 1.050415 -0.230710 8 1 0 -0.733135 2.111522 -0.362036 9 6 0 1.892816 1.552451 -0.228722 10 6 0 3.234189 1.113560 -0.131987 11 6 0 3.518017 -0.268910 0.039371 12 6 0 2.464751 -1.208352 0.113647 13 1 0 2.686581 -2.266416 0.245071 14 8 0 4.917059 -0.738171 0.141747 15 6 0 6.021693 0.254673 0.063069 16 1 0 6.972456 -0.269983 0.156706 17 1 0 5.982351 0.772368 -0.896558 18 1 0 5.922336 0.979339 0.872645 19 1 0 4.047924 1.834652 -0.188758 20 1 0 1.674934 2.613385 -0.344028 21 1 0 0.259971 -2.756876 0.242782 22 1 0 -2.092967 -1.984268 0.109960 23 6 0 -4.192110 -0.289472 -0.145344 24 8 0 -5.545514 0.237271 0.116751 25 1 0 -6.328064 -0.436339 0.179317 26 8 0 -4.051817 -1.526249 -0.285768 27 6 0 -3.165707 1.525494 0.653786 28 1 0 -2.193857 1.811995 1.058311 29 1 0 -3.672664 2.431055 0.310716 30 1 0 -3.755743 1.092922 1.464943 31 1 0 -3.127415 1.260426 -1.201832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7639010 0.1846052 0.1690333 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1111.5144211408 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 3.07D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007426 -0.001054 0.001250 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.416197650 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.237581218 0.357947539 0.133393927 2 6 0.003405002 0.021295999 0.021547780 3 6 -0.009791782 0.000468671 0.029984560 4 6 -0.004981144 -0.000199705 -0.033563154 5 6 0.012374466 -0.001134168 0.014206600 6 6 -0.016429646 -0.001118090 -0.014135309 7 6 0.030892855 0.003552012 -0.008035304 8 1 -0.000085519 0.000983165 0.003117193 9 6 0.004952120 -0.000966953 0.033766575 10 6 0.003015424 0.000805305 -0.025231673 11 6 0.001258619 -0.000231328 0.036869175 12 6 -0.025338399 0.000077668 0.019131880 13 1 -0.002841362 -0.000150977 -0.000629854 14 8 -0.008809425 0.000589148 -0.033609274 15 6 0.023672899 0.000694358 -0.029941316 16 1 0.008372455 0.000073507 -0.001371980 17 1 -0.002493862 0.002574794 0.000789061 18 1 -0.002464923 -0.002626663 0.000672930 19 1 0.002790599 -0.000146798 -0.002859433 20 1 0.001904320 0.000629298 0.001082180 21 1 -0.001932246 -0.000500034 -0.001090361 22 1 -0.002230609 0.000907576 -0.000095601 23 6 0.097098476 0.037011297 -0.015001093 24 8 0.000209743 0.006581623 0.027829432 25 1 -0.033482232 0.005031653 0.043137234 26 8 -0.057644511 -0.016524323 -0.037395811 27 6 -0.238491305 -0.380086525 -0.144847463 28 1 -0.010621754 -0.014487294 -0.014177982 29 1 -0.005251484 -0.018998356 -0.009665565 30 1 -0.014018522 -0.018742857 -0.000612469 31 1 0.009380529 0.016690459 0.006735117 ------------------------------------------------------------------- Cartesian Forces: Max 0.380086525 RMS 0.070209285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.535955502 RMS 0.045192567 Search for a local minimum. Step number 2 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-01 DEPred=-2.36D-01 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4330D-01 Trust test= 7.88D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22613563 RMS(Int)= 0.02611495 Iteration 2 RMS(Cart)= 0.07429032 RMS(Int)= 0.00164987 Iteration 3 RMS(Cart)= 0.00307902 RMS(Int)= 0.00063294 Iteration 4 RMS(Cart)= 0.00000891 RMS(Int)= 0.00063292 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96715 0.01128 0.11394 0.00000 0.11394 3.08108 R2 2.94211 -0.00273 0.06386 0.00000 0.06386 3.00597 R3 2.24173 0.53596 0.36386 0.00000 0.36386 2.60559 R4 2.06683 0.00717 0.01405 0.00000 0.01405 2.08088 R5 2.70179 -0.00869 0.01975 0.00000 0.01982 2.72161 R6 2.68173 -0.02518 -0.02037 0.00000 -0.02020 2.66153 R7 2.67760 -0.02945 -0.02863 0.00000 -0.02872 2.64888 R8 2.04171 -0.00195 -0.03619 0.00000 -0.03619 2.00552 R9 2.68249 -0.00482 -0.01886 0.00000 -0.01903 2.66346 R10 2.05839 -0.00221 -0.00282 0.00000 -0.00282 2.05558 R11 2.68553 0.00260 -0.01276 0.00000 -0.01288 2.67265 R12 2.68845 -0.00542 -0.00692 0.00000 -0.00695 2.68150 R13 2.68697 -0.00614 -0.00990 0.00000 -0.00980 2.67716 R14 2.68906 -0.00438 -0.00570 0.00000 -0.00571 2.68335 R15 2.05906 -0.00156 -0.00148 0.00000 -0.00148 2.05758 R16 2.67332 -0.03065 -0.03719 0.00000 -0.03716 2.63616 R17 2.05828 -0.00219 -0.00303 0.00000 -0.00303 2.05525 R18 2.68657 -0.00600 -0.01069 0.00000 -0.01065 2.67591 R19 2.05743 -0.00380 -0.00475 0.00000 -0.00475 2.05268 R20 2.67076 -0.03331 -0.04230 0.00000 -0.04229 2.62847 R21 2.79526 -0.06400 -0.07865 0.00000 -0.07865 2.71662 R22 2.05796 -0.00274 -0.00368 0.00000 -0.00368 2.05428 R23 2.81064 -0.03779 -0.04789 0.00000 -0.04789 2.76275 R24 2.05970 -0.00010 -0.00020 0.00000 -0.00020 2.05950 R25 2.06183 0.00321 0.00406 0.00000 0.00406 2.06589 R26 2.06182 0.00321 0.00403 0.00000 0.00403 2.06584 R27 2.78877 -0.07202 -0.09163 0.00000 -0.09163 2.69714 R28 2.36708 -0.07030 -0.08464 0.00000 -0.08464 2.28244 R29 1.95479 -0.05002 -0.05884 0.00000 -0.05884 1.89595 R30 2.06164 0.00031 0.00367 0.00000 0.00367 2.06530 R31 2.06555 0.00650 0.01150 0.00000 0.01150 2.07705 R32 2.06425 0.00441 0.00890 0.00000 0.00890 2.07314 A1 1.99319 -0.01271 0.16512 0.00000 0.16660 2.15980 A2 1.88492 0.02338 -0.05144 0.00000 -0.05110 1.83382 A3 1.88885 -0.00901 -0.04357 0.00000 -0.04153 1.84731 A4 1.88883 0.00609 -0.04362 0.00000 -0.04312 1.84571 A5 1.87860 -0.00757 -0.06407 0.00000 -0.06283 1.81576 A6 1.92975 -0.00025 0.03824 0.00000 0.03442 1.96417 A7 2.19540 0.00608 0.20202 0.00000 0.20187 2.39728 A8 2.02088 -0.00403 -0.14703 0.00000 -0.14715 1.87373 A9 2.06690 -0.00204 -0.05500 0.00000 -0.05474 2.01215 A10 2.10476 0.00491 0.02072 0.00000 0.02069 2.12544 A11 2.10315 -0.00357 0.01751 0.00000 0.01752 2.12068 A12 2.07528 -0.00134 -0.03824 0.00000 -0.03823 2.03704 A13 2.10317 0.00376 0.01755 0.00000 0.01727 2.12044 A14 2.09050 -0.00178 -0.00780 0.00000 -0.00766 2.08284 A15 2.08952 -0.00198 -0.00975 0.00000 -0.00961 2.07990 A16 2.08388 -0.00732 -0.02104 0.00000 -0.02127 2.06261 A17 2.10411 0.00987 0.01969 0.00000 0.01988 2.12399 A18 2.09507 -0.00254 0.00134 0.00000 0.00138 2.09645 A19 2.09249 -0.00391 -0.00381 0.00000 -0.00378 2.08871 A20 2.09063 -0.00565 -0.00753 0.00000 -0.00761 2.08302 A21 2.09994 0.00956 0.01136 0.00000 0.01140 2.11134 A22 2.11518 0.00460 0.04158 0.00000 0.04183 2.15701 A23 2.08564 0.00047 -0.01750 0.00000 -0.01763 2.06802 A24 2.08236 -0.00507 -0.02408 0.00000 -0.02420 2.05815 A25 2.09607 0.00245 0.00335 0.00000 0.00335 2.09942 A26 2.09362 -0.00133 -0.00155 0.00000 -0.00155 2.09207 A27 2.09337 -0.00111 -0.00180 0.00000 -0.00180 2.09157 A28 2.09351 0.00006 -0.00177 0.00000 -0.00172 2.09179 A29 2.09398 -0.00129 -0.00083 0.00000 -0.00085 2.09313 A30 2.09569 0.00123 0.00260 0.00000 0.00257 2.09826 A31 2.09894 0.00718 0.00909 0.00000 0.00912 2.10807 A32 2.10095 0.01035 0.01310 0.00000 0.01309 2.11404 A33 2.08330 -0.01753 -0.02220 0.00000 -0.02221 2.06108 A34 2.09215 -0.00150 -0.00449 0.00000 -0.00453 2.08762 A35 2.09623 0.00177 0.00368 0.00000 0.00370 2.09993 A36 2.09480 -0.00027 0.00081 0.00000 0.00083 2.09563 A37 2.07948 -0.01778 -0.02984 0.00000 -0.02984 2.04964 A38 1.89862 -0.01499 -0.02402 0.00000 -0.02403 1.87460 A39 1.91397 0.00470 0.00668 0.00000 0.00664 1.92061 A40 1.91397 0.00469 0.00668 0.00000 0.00664 1.92061 A41 1.91284 0.00248 0.00441 0.00000 0.00440 1.91724 A42 1.91283 0.00249 0.00439 0.00000 0.00438 1.91721 A43 1.91154 0.00056 0.00181 0.00000 0.00174 1.91328 A44 2.03845 -0.03775 -0.11190 0.00000 -0.11195 1.92650 A45 2.17889 0.02735 0.16900 0.00000 0.16892 2.34781 A46 2.06581 0.01041 -0.05717 0.00000 -0.05720 2.00861 A47 2.06246 -0.04393 -0.06386 0.00000 -0.06386 1.99860 A48 1.93315 0.02303 0.04503 0.00000 0.04349 1.97664 A49 1.93217 0.01856 0.04308 0.00000 0.04156 1.97373 A50 1.93628 0.02224 0.05129 0.00000 0.04963 1.98591 A51 1.88807 -0.02114 -0.04513 0.00000 -0.04636 1.84171 A52 1.88580 -0.02364 -0.04966 0.00000 -0.05115 1.83465 A53 1.88664 -0.02210 -0.04798 0.00000 -0.04943 1.83722 D1 -0.01169 -0.01486 -0.02338 0.00000 -0.02304 -0.03473 D2 3.13271 -0.01579 -0.01777 0.00000 -0.01720 3.11550 D3 2.09020 0.00138 -0.00838 0.00000 -0.00963 2.08057 D4 -1.04858 0.00044 -0.00277 0.00000 -0.00380 -1.05238 D5 -2.10339 0.00921 -0.01800 0.00000 -0.01743 -2.12082 D6 1.04100 0.00828 -0.01239 0.00000 -0.01159 1.02941 D7 2.87624 0.01616 -0.00729 0.00000 -0.00610 2.87014 D8 -0.27398 0.01666 -0.02456 0.00000 -0.02419 -0.29817 D9 0.77653 -0.00972 -0.01793 0.00000 -0.01624 0.76029 D10 -2.37369 -0.00922 -0.03519 0.00000 -0.03433 -2.40802 D11 -1.30950 -0.00856 -0.00119 0.00000 -0.00284 -1.31234 D12 1.82346 -0.00806 -0.01846 0.00000 -0.02092 1.80254 D13 0.31764 0.00323 -0.06071 0.00000 -0.06086 0.25678 D14 2.41199 0.00398 -0.06080 0.00000 -0.06107 2.35092 D15 -1.77657 0.00309 -0.06035 0.00000 -0.06057 -1.83714 D16 2.48372 0.00591 0.08266 0.00000 0.08307 2.56679 D17 -1.70511 0.00667 0.08257 0.00000 0.08286 -1.62225 D18 0.38951 0.00578 0.08303 0.00000 0.08336 0.47287 D19 -1.74595 0.00025 0.00091 0.00000 0.00084 -1.74510 D20 0.34841 0.00100 0.00082 0.00000 0.00064 0.34904 D21 2.44303 0.00011 0.00127 0.00000 0.00114 2.44416 D22 -3.13965 0.00036 0.00389 0.00000 0.00454 -3.13510 D23 -0.00039 -0.00005 -0.00078 0.00000 -0.00042 -0.00081 D24 -0.00093 0.00132 -0.00186 0.00000 -0.00171 -0.00263 D25 3.13833 0.00090 -0.00653 0.00000 -0.00667 3.13166 D26 3.14048 -0.00002 -0.00223 0.00000 -0.00122 3.13926 D27 -0.00192 -0.00027 -0.00385 0.00000 -0.00297 -0.00490 D28 0.00147 -0.00090 0.00294 0.00000 0.00267 0.00414 D29 -3.14093 -0.00114 0.00133 0.00000 0.00091 -3.14002 D30 -0.00022 -0.00093 -0.00044 0.00000 -0.00033 -0.00055 D31 3.14097 -0.00063 -0.00124 0.00000 -0.00126 3.13971 D32 -3.13951 -0.00052 0.00416 0.00000 0.00434 -3.13517 D33 0.00168 -0.00021 0.00336 0.00000 0.00341 0.00509 D34 0.00084 0.00009 0.00169 0.00000 0.00156 0.00240 D35 3.12491 0.00061 0.00116 0.00000 0.00105 3.12596 D36 -3.14035 -0.00022 0.00249 0.00000 0.00249 -3.13786 D37 -0.01628 0.00031 0.00196 0.00000 0.00198 -0.01430 D38 -0.00031 0.00033 -0.00062 0.00000 -0.00067 -0.00098 D39 3.12429 0.00075 -0.00009 0.00000 -0.00003 3.12426 D40 -3.12447 -0.00032 -0.00028 0.00000 -0.00036 -3.12483 D41 0.00012 0.00010 0.00025 0.00000 0.00028 0.00040 D42 -3.12414 -0.00054 0.00037 0.00000 0.00036 -3.12378 D43 0.01744 -0.00046 0.00036 0.00000 0.00035 0.01779 D44 -0.00019 -0.00005 -0.00038 0.00000 -0.00038 -0.00057 D45 3.14140 0.00002 -0.00039 0.00000 -0.00039 3.14101 D46 -0.00087 0.00008 -0.00173 0.00000 -0.00157 -0.00244 D47 3.14153 0.00033 -0.00012 0.00000 0.00017 -3.14148 D48 -3.12537 -0.00018 -0.00208 0.00000 -0.00203 -3.12740 D49 0.01703 0.00006 -0.00046 0.00000 -0.00029 0.01674 D50 0.00000 -0.00008 0.00001 0.00000 -0.00003 -0.00003 D51 -3.12462 -0.00037 -0.00057 0.00000 -0.00061 -3.12523 D52 3.12453 0.00020 0.00039 0.00000 0.00046 3.12499 D53 -0.00009 -0.00009 -0.00019 0.00000 -0.00012 -0.00021 D54 -0.00007 0.00003 -0.00014 0.00000 -0.00012 -0.00018 D55 -3.14159 0.00005 0.00000 0.00000 0.00001 -3.14158 D56 3.12455 0.00032 0.00044 0.00000 0.00047 3.12502 D57 -0.01697 0.00034 0.00059 0.00000 0.00060 -0.01637 D58 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 D59 -3.14149 0.00004 0.00021 0.00000 0.00021 -3.14128 D60 3.14153 -0.00001 -0.00013 0.00000 -0.00012 3.14141 D61 0.00003 0.00002 0.00007 0.00000 0.00008 0.00011 D62 0.00012 0.00000 0.00025 0.00000 0.00023 0.00036 D63 -3.14146 -0.00007 0.00026 0.00000 0.00024 -3.14122 D64 -3.14157 -0.00003 0.00005 0.00000 0.00005 -3.14152 D65 0.00003 -0.00010 0.00006 0.00000 0.00006 0.00008 D66 -0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00004 D67 -3.14151 0.00004 0.00017 0.00000 0.00016 -3.14135 D68 -3.14158 -0.00001 0.00002 0.00000 0.00002 -3.14157 D69 -1.04980 -0.00328 -0.00521 0.00000 -0.00525 -1.05505 D70 1.04983 0.00325 0.00526 0.00000 0.00531 1.05514 D71 3.13864 0.00087 -0.00590 0.00000 -0.00434 3.13431 D72 0.00510 0.00029 0.01021 0.00000 0.00865 0.01375 Item Value Threshold Converged? Maximum Force 0.535956 0.000450 NO RMS Force 0.045193 0.000300 NO Maximum Displacement 1.516725 0.001800 NO RMS Displacement 0.286746 0.001200 NO Predicted change in Energy=-6.410274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209379 0.082617 0.122196 2 6 0 0.460816 0.055912 1.732910 3 6 0 1.588069 0.024325 2.628745 4 6 0 1.424377 -0.000029 4.020668 5 6 0 0.144882 0.005911 4.611755 6 6 0 -0.984037 0.034352 3.760288 7 6 0 -0.802550 0.057031 2.355449 8 1 0 -1.691294 0.078789 1.726796 9 6 0 -2.285125 0.019482 4.328849 10 6 0 -2.447308 -0.022799 5.713740 11 6 0 -1.309424 -0.051237 6.556094 12 6 0 -0.026143 -0.037523 6.019730 13 1 0 0.839290 -0.060018 6.677197 14 8 0 -1.444760 -0.095368 7.986600 15 6 0 -2.799967 -0.109604 8.534883 16 1 0 -2.712053 -0.143463 9.620642 17 1 0 -3.335450 0.794700 8.233843 18 1 0 -3.339086 -0.991310 8.178480 19 1 0 -3.445316 -0.033992 6.142402 20 1 0 -3.159132 0.025691 3.681602 21 1 0 2.303799 -0.025333 4.660363 22 1 0 2.585103 0.011754 2.265333 23 6 0 1.379733 0.123722 -0.954316 24 8 0 0.879024 -0.218912 -2.246206 25 1 0 1.567140 -0.205851 -2.976226 26 8 0 2.555741 0.396507 -0.916733 27 6 0 -0.507428 -1.063873 -0.147798 28 1 0 -0.930364 -1.528897 0.746256 29 1 0 -1.359314 -0.891164 -0.820513 30 1 0 0.084456 -1.852946 -0.627985 31 1 0 -0.368695 0.998488 -0.076686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.630439 0.000000 3 C 2.861288 1.440214 0.000000 4 C 4.084255 2.483026 1.401727 0.000000 5 C 4.490677 2.896560 2.452642 1.409442 0.000000 6 C 3.829136 2.489644 2.810021 2.422692 1.414307 7 C 2.451953 1.408421 2.406412 2.781262 2.447684 8 H 2.487431 2.152240 3.401573 3.869815 3.420503 9 C 4.891060 3.778944 4.229895 3.722333 2.446458 10 C 6.191483 4.930557 5.079733 4.225750 2.816851 11 C 6.612089 5.138904 4.881111 3.728897 2.428730 12 C 5.903457 4.315401 3.756100 2.470155 1.418990 13 H 6.586741 4.960106 4.117978 2.720858 2.180046 14 O 8.038451 6.539323 6.157839 4.895881 3.731863 15 C 8.936801 7.544994 7.359026 6.183464 4.906773 16 H 9.940138 8.504303 8.210105 6.963500 5.768305 17 H 8.880973 7.564362 7.500109 6.406121 5.084725 18 H 8.868407 7.555217 7.490523 6.400049 5.084685 19 H 7.043669 5.891483 6.138742 5.311951 3.903076 20 H 4.900967 4.111245 4.862553 4.596105 3.432504 21 H 4.999321 3.460227 2.154578 1.087765 2.159690 22 H 3.200332 2.190439 1.061275 2.104430 3.385322 23 C 1.590691 2.840808 3.590489 4.976723 5.702620 24 O 2.479652 4.010460 4.932247 6.294365 6.900807 25 H 3.395136 4.844422 5.609734 7.001376 7.723024 26 O 2.585211 3.394896 3.693957 5.080861 6.043920 27 C 1.378821 2.393423 3.644787 4.715903 4.921716 28 H 2.070131 2.328194 3.506960 4.313238 4.295797 29 H 2.073101 3.275636 4.628452 5.655094 5.707616 30 H 2.079611 3.059282 4.048615 5.180604 5.560024 31 H 1.101155 2.202538 3.478113 4.582625 4.819797 6 7 8 9 10 6 C 0.000000 7 C 1.416695 0.000000 8 H 2.153433 1.088826 0.000000 9 C 1.419970 2.468552 2.669613 0.000000 10 C 2.441394 3.740284 4.059261 1.394996 0.000000 11 C 2.815979 4.232501 4.846117 2.432615 1.416033 12 C 2.455159 3.746826 4.606033 2.822291 2.440468 13 H 3.441189 4.624591 5.561437 3.909351 3.425107 14 O 4.253329 5.669702 6.267077 3.754803 2.485208 15 C 5.110292 6.496372 6.900340 4.239392 2.844425 16 H 6.112398 7.514614 7.962672 5.311487 3.917720 17 H 5.110770 6.443233 6.749625 4.117417 2.794284 18 H 5.110642 6.437447 6.744224 4.117304 2.794320 19 H 3.425936 4.618821 4.752566 2.153573 1.086230 20 H 2.176535 2.704282 2.445125 1.087591 2.153748 21 H 3.409335 3.868956 4.957562 4.601102 4.866480 22 H 3.869646 3.389154 4.310695 5.289356 6.100645 23 C 5.274740 3.965016 4.076958 6.430699 7.689648 24 O 6.293894 4.907042 4.741298 7.300687 8.629235 25 H 7.207414 5.840487 5.728597 8.261649 9.574174 26 O 5.876708 4.701121 5.012633 7.147885 8.316819 27 C 4.087345 2.758580 2.494257 4.937027 6.261357 28 H 3.395735 2.262964 2.031041 4.131323 5.407897 29 H 4.688405 3.360921 2.745870 5.310587 6.680887 30 H 4.894947 3.651803 3.525604 5.804404 7.069423 31 H 4.003819 2.643833 2.418193 4.903049 6.236400 11 12 13 14 15 11 C 0.000000 12 C 1.390929 0.000000 13 H 2.152142 1.087080 0.000000 14 O 1.437571 2.425777 2.632996 0.000000 15 C 2.478050 3.745035 4.086275 1.461986 0.000000 16 H 3.371547 4.493540 4.613336 2.068439 1.089838 17 H 2.763192 4.067727 4.536754 2.104295 1.093221 18 H 2.763223 4.067616 4.536517 2.104282 1.093197 19 H 2.175655 3.421375 4.317932 2.721591 2.479146 20 H 3.419070 3.909790 4.996830 4.635378 4.868433 21 H 4.080423 2.697529 2.492711 5.012031 6.408388 22 H 5.794993 4.573460 4.745266 6.998869 8.265650 23 C 7.979250 7.116165 7.652831 9.379005 10.371559 24 O 9.071820 8.317327 8.924906 10.494072 11.392050 25 H 9.958094 9.137511 9.681921 11.369577 12.312047 26 O 8.425148 7.414110 7.798870 9.773192 10.875330 27 C 6.827210 6.270839 7.028650 8.245303 9.030798 28 H 6.006778 5.554398 6.361237 7.398796 8.134650 29 H 7.424439 7.021037 7.857500 8.843405 9.497881 30 H 7.536581 6.892032 7.559764 8.924049 9.763057 31 H 6.780904 6.193299 6.942232 8.207984 9.016544 16 17 18 19 20 16 H 0.000000 17 H 1.786612 0.000000 18 H 1.786574 1.786872 0.000000 19 H 3.556377 2.252317 2.252412 0.000000 20 H 5.958245 4.620104 4.613956 2.478104 0.000000 21 H 7.055289 6.726317 6.719555 5.937074 5.550153 22 H 9.065568 8.443285 8.430152 7.169359 5.916270 23 C 11.342127 10.349175 10.340141 8.583087 6.488655 24 O 12.398533 11.341104 11.272229 9.439431 7.176729 25 H 13.304002 12.276080 12.211284 10.406902 8.168104 26 O 11.793112 10.890258 10.926935 9.275203 7.344519 27 C 10.056338 9.039022 8.794911 7.018437 4.783617 28 H 9.156887 8.200458 7.831277 6.138250 4.000051 29 H 10.554936 9.419587 9.214738 7.319038 4.934471 30 H 10.759979 9.860922 9.487723 7.848950 5.711627 31 H 10.041591 8.826554 8.996126 7.014888 4.780962 21 22 23 24 25 21 H 0.000000 22 H 2.411778 0.000000 23 C 5.692164 3.439709 0.000000 24 O 7.054655 4.828862 1.427266 0.000000 25 H 7.674160 5.343926 2.057148 1.003296 0.000000 26 O 5.598698 3.205377 1.207815 2.226571 2.362558 27 C 5.665684 4.067422 2.371124 2.653211 3.611099 28 H 5.295352 4.127919 3.310535 3.734271 4.673847 29 H 6.648914 5.088825 2.924086 2.737642 3.698768 30 H 6.019325 4.254601 2.385676 2.433115 3.228855 31 H 5.534444 3.896617 2.143001 2.783107 3.688526 26 27 28 29 30 26 O 0.000000 27 C 3.479507 0.000000 28 H 4.315743 1.092911 0.000000 29 H 4.122501 1.099129 1.745126 0.000000 30 H 3.354201 1.097061 1.738794 1.745441 0.000000 31 H 3.101675 2.068245 2.716685 2.259511 2.939379 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -2.988638 0.550257 -0.238298 2 6 0 -1.560392 -0.224783 -0.105039 3 6 0 -1.102873 -1.574592 0.102104 4 6 0 0.261292 -1.888888 0.173607 5 6 0 1.253327 -0.895968 0.045148 6 6 0 0.838069 0.440812 -0.156945 7 6 0 -0.544314 0.743086 -0.225306 8 1 0 -0.832062 1.781478 -0.381783 9 6 0 1.816194 1.464124 -0.268388 10 6 0 3.173146 1.153077 -0.179262 11 6 0 3.576781 -0.188988 0.023449 12 6 0 2.634990 -1.206417 0.135480 13 1 0 2.957771 -2.232706 0.291318 14 8 0 4.967448 -0.540242 0.119759 15 6 0 5.944971 0.540308 0.000335 16 1 0 6.935475 0.095962 0.096274 17 1 0 5.848980 1.026372 -0.974170 18 1 0 5.789539 1.275590 0.794238 19 1 0 3.916414 1.940505 -0.265314 20 1 0 1.505865 2.497029 -0.408594 21 1 0 0.562582 -2.921864 0.333030 22 1 0 -1.784586 -2.380126 0.214735 23 6 0 -4.399541 -0.182930 -0.192614 24 8 0 -5.444856 0.763890 0.026335 25 1 0 -6.365714 0.367006 0.059563 26 8 0 -4.763964 -1.327083 -0.322716 27 6 0 -3.003523 1.455746 0.801421 28 1 0 -2.021091 1.607401 1.255604 29 1 0 -3.344532 2.455448 0.497457 30 1 0 -3.660591 1.166249 1.630876 31 1 0 -2.974015 1.040072 -1.224407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7142140 0.1789316 0.1643370 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1102.3784878873 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.90D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005560 -0.002589 0.000570 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.533275594 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0097 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 0.089459156 0.080369515 0.030694509 2 6 -0.014790053 0.013177058 0.004152922 3 6 -0.018769895 0.001535011 0.001925727 4 6 0.003521293 0.000602672 -0.023591537 5 6 0.008056924 -0.001564453 0.013325855 6 6 -0.013606578 -0.000323247 -0.013515753 7 6 0.017082402 0.006120278 -0.001061243 8 1 -0.000769416 0.001938977 0.004514989 9 6 0.000263371 -0.000987595 0.019865409 10 6 -0.000636151 0.000762526 -0.016939013 11 6 -0.002597573 -0.000647483 0.036200059 12 6 -0.011813628 0.000341586 0.007463058 13 1 -0.001503119 -0.000140865 -0.000083669 14 8 -0.007001466 0.000822362 -0.026944078 15 6 0.020125145 0.000494770 -0.016846691 16 1 0.004527347 -0.000005427 -0.000119360 17 1 -0.002305323 0.001521952 0.001379879 18 1 -0.002385322 -0.001621446 0.001304783 19 1 0.001773053 -0.000107023 -0.002292997 20 1 0.000857368 0.000626090 0.000073371 21 1 -0.000127008 -0.000333704 -0.001408067 22 1 0.015679169 0.000715677 -0.011620702 23 6 0.013470391 0.004282690 -0.041880115 24 8 -0.010363116 0.001691100 0.013486078 25 1 -0.007236038 0.004958106 0.032811294 26 8 -0.004747231 0.002571579 0.028322204 27 6 -0.079738119 -0.111818357 -0.034876883 28 1 -0.000990164 -0.001464242 -0.005433866 29 1 0.002098463 -0.002731837 -0.003041956 30 1 -0.001381230 -0.000261565 0.001581225 31 1 0.003847347 -0.000524705 0.002554568 ------------------------------------------------------------------- Cartesian Forces: Max 0.111818357 RMS 0.022287189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146447718 RMS 0.016571402 Search for a local minimum. Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00261 0.00369 0.00369 Eigenvalues --- 0.00369 0.01102 0.01517 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 --- 0.01766 0.04683 0.06193 0.06247 0.08921 Eigenvalues --- 0.09138 0.09172 0.09896 0.10186 0.15876 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16189 0.17546 0.20032 0.22264 Eigenvalues --- 0.22573 0.23491 0.23522 0.24455 0.24740 Eigenvalues --- 0.24780 0.24997 0.25000 0.25000 0.26968 Eigenvalues --- 0.28503 0.29444 0.32316 0.32377 0.32883 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35199 0.36816 0.38138 Eigenvalues --- 0.38704 0.39871 0.40154 0.41752 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.42213 Eigenvalues --- 0.75493 1.09081 RFO step: Lambda=-7.40654151D-02 EMin= 2.36522329D-03 Quartic linear search produced a step of 0.29017. Iteration 1 RMS(Cart)= 0.19245403 RMS(Int)= 0.00968737 Iteration 2 RMS(Cart)= 0.01879662 RMS(Int)= 0.00099776 Iteration 3 RMS(Cart)= 0.00013113 RMS(Int)= 0.00099585 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00099585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08108 -0.02498 0.03306 -0.06442 -0.03136 3.04972 R2 3.00597 -0.02834 0.01853 -0.08049 -0.06196 2.94401 R3 2.60559 0.14645 0.10558 0.05979 0.16537 2.77097 R4 2.08088 -0.00292 0.00408 -0.01023 -0.00615 2.07473 R5 2.72161 -0.02069 0.00575 -0.04688 -0.04109 2.68052 R6 2.66153 -0.01169 -0.00586 -0.02137 -0.02717 2.63436 R7 2.64888 -0.01944 -0.00833 -0.04197 -0.05032 2.59856 R8 2.00552 0.01870 -0.01050 0.04904 0.03854 2.04405 R9 2.66346 0.00537 -0.00552 0.01334 0.00776 2.67122 R10 2.05558 -0.00092 -0.00082 -0.00204 -0.00286 2.05272 R11 2.67265 0.01011 -0.00374 0.02566 0.02186 2.69451 R12 2.68150 -0.00149 -0.00202 -0.00159 -0.00362 2.67788 R13 2.67716 -0.00215 -0.00284 -0.00298 -0.00581 2.67135 R14 2.68335 -0.00046 -0.00166 0.00059 -0.00106 2.68229 R15 2.05758 -0.00194 -0.00043 -0.00528 -0.00571 2.05187 R16 2.63616 -0.01508 -0.01078 -0.03115 -0.04191 2.59425 R17 2.05525 -0.00073 -0.00088 -0.00152 -0.00240 2.05285 R18 2.67591 0.00285 -0.00309 0.00726 0.00418 2.68009 R19 2.05268 -0.00253 -0.00138 -0.00641 -0.00779 2.04489 R20 2.62847 -0.01276 -0.01227 -0.02446 -0.03674 2.59174 R21 2.71662 -0.04228 -0.02282 -0.11260 -0.13542 2.58119 R22 2.05428 -0.00124 -0.00107 -0.00290 -0.00397 2.05032 R23 2.76275 -0.02386 -0.01390 -0.06331 -0.07720 2.68555 R24 2.05950 0.00025 -0.00006 0.00078 0.00072 2.06021 R25 2.06589 0.00201 0.00118 0.00502 0.00619 2.07208 R26 2.06584 0.00206 0.00117 0.00518 0.00635 2.07219 R27 2.69714 -0.03733 -0.02659 -0.09406 -0.12065 2.57649 R28 2.28244 -0.00316 -0.02456 0.00547 -0.01909 2.26335 R29 1.89595 -0.02877 -0.01707 -0.06240 -0.07947 1.81649 R30 2.06530 -0.00344 0.00106 -0.00982 -0.00876 2.05654 R31 2.07705 -0.00019 0.00334 -0.00205 0.00129 2.07834 R32 2.07314 -0.00125 0.00258 -0.00455 -0.00197 2.07117 A1 2.15980 -0.03817 0.04834 -0.11724 -0.07461 2.08518 A2 1.83382 0.03429 -0.01483 0.14792 0.13460 1.96842 A3 1.84731 -0.00113 -0.01205 -0.03146 -0.04779 1.79953 A4 1.84571 0.00568 -0.01251 0.03195 0.02122 1.86692 A5 1.81576 0.00646 -0.01823 -0.01813 -0.03980 1.77597 A6 1.96417 -0.00855 0.00999 -0.01644 -0.00589 1.95828 A7 2.39728 -0.05258 0.05858 -0.14651 -0.08808 2.30920 A8 1.87373 0.04110 -0.04270 0.12155 0.07860 1.95232 A9 2.01215 0.01151 -0.01589 0.02519 0.00923 2.02138 A10 2.12544 0.00088 0.00600 0.00076 0.00677 2.13221 A11 2.12068 -0.00602 0.00508 -0.01787 -0.01280 2.10788 A12 2.03704 0.00515 -0.01109 0.01706 0.00594 2.04298 A13 2.12044 0.00049 0.00501 0.00468 0.00962 2.13006 A14 2.08284 -0.00133 -0.00222 -0.00812 -0.01031 2.07253 A15 2.07990 0.00085 -0.00279 0.00344 0.00068 2.08059 A16 2.06261 -0.00347 -0.00617 -0.01017 -0.01645 2.04616 A17 2.12399 0.00623 0.00577 0.01753 0.02336 2.14735 A18 2.09645 -0.00275 0.00040 -0.00720 -0.00680 2.08964 A19 2.08871 -0.00426 -0.00110 -0.00981 -0.01093 2.07778 A20 2.08302 -0.00334 -0.00221 -0.01034 -0.01255 2.07047 A21 2.11134 0.00760 0.00331 0.02020 0.02354 2.13487 A22 2.15701 -0.00514 0.01214 -0.01060 0.00161 2.15862 A23 2.06802 0.00680 -0.00511 0.02669 0.02153 2.08955 A24 2.05815 -0.00166 -0.00702 -0.01612 -0.02320 2.03495 A25 2.09942 0.00238 0.00097 0.00981 0.01079 2.11021 A26 2.09207 -0.00167 -0.00045 -0.00735 -0.00781 2.08427 A27 2.09157 -0.00071 -0.00052 -0.00242 -0.00294 2.08863 A28 2.09179 0.00073 -0.00050 -0.00005 -0.00053 2.09126 A29 2.09313 -0.00180 -0.00025 -0.00710 -0.00736 2.08577 A30 2.09826 0.00107 0.00075 0.00716 0.00789 2.10615 A31 2.10807 0.00198 0.00265 0.00230 0.00495 2.11301 A32 2.11404 0.01079 0.00380 0.03916 0.04296 2.15699 A33 2.06108 -0.01277 -0.00645 -0.04146 -0.04790 2.01318 A34 2.08762 0.00099 -0.00131 0.00549 0.00414 2.09177 A35 2.09993 0.00037 0.00107 0.00140 0.00249 2.10242 A36 2.09563 -0.00137 0.00024 -0.00689 -0.00663 2.08900 A37 2.04964 -0.00094 -0.00866 0.00274 -0.00591 2.04372 A38 1.87460 -0.00903 -0.00697 -0.04420 -0.05111 1.82349 A39 1.92061 0.00427 0.00193 0.02208 0.02372 1.94433 A40 1.92061 0.00439 0.00193 0.02275 0.02439 1.94501 A41 1.91724 0.00029 0.00128 -0.00250 -0.00116 1.91607 A42 1.91721 0.00027 0.00127 -0.00263 -0.00129 1.91592 A43 1.91328 -0.00030 0.00051 0.00377 0.00372 1.91700 A44 1.92650 -0.01514 -0.03248 -0.06363 -0.09641 1.83009 A45 2.34781 -0.02507 0.04901 -0.06942 -0.02064 2.32717 A46 2.00861 0.04017 -0.01660 0.13227 0.11535 2.12396 A47 1.99860 -0.03421 -0.01853 -0.16147 -0.18001 1.81859 A48 1.97664 0.00608 0.01262 0.02530 0.03734 2.01398 A49 1.97373 0.00145 0.01206 0.00292 0.01448 1.98821 A50 1.98591 -0.00049 0.01440 -0.01053 0.00357 1.98949 A51 1.84171 -0.00258 -0.01345 -0.00397 -0.01808 1.82362 A52 1.83465 -0.00317 -0.01484 -0.00867 -0.02384 1.81081 A53 1.83722 -0.00222 -0.01434 -0.00737 -0.02189 1.81532 D1 -0.03473 -0.01240 -0.00669 -0.12616 -0.13030 -0.16503 D2 3.11550 -0.01555 -0.00499 -0.16405 -0.16609 2.94941 D3 2.08057 0.00048 -0.00280 -0.02607 -0.03016 2.05041 D4 -1.05238 -0.00267 -0.00110 -0.06397 -0.06596 -1.11834 D5 -2.12082 0.00654 -0.00506 0.01092 0.00401 -2.11681 D6 1.02941 0.00339 -0.00336 -0.02697 -0.03179 0.99762 D7 2.87014 0.01746 -0.00177 0.12011 0.11588 2.98603 D8 -0.29817 0.01677 -0.00702 0.08264 0.07370 -0.22447 D9 0.76029 -0.00833 -0.00471 -0.03273 -0.03623 0.72405 D10 -2.40802 -0.00903 -0.00996 -0.07021 -0.07841 -2.48644 D11 -1.31234 -0.00415 -0.00082 -0.01992 -0.02031 -1.33264 D12 1.80254 -0.00485 -0.00607 -0.05739 -0.06249 1.74005 D13 0.25678 0.01240 -0.01766 0.02793 0.00825 0.26502 D14 2.35092 0.01458 -0.01772 0.04359 0.02405 2.37497 D15 -1.83714 0.01236 -0.01758 0.02818 0.00863 -1.82851 D16 2.56679 -0.00878 0.02410 -0.00140 0.02508 2.59187 D17 -1.62225 -0.00660 0.02404 0.01427 0.04089 -1.58137 D18 0.47287 -0.00881 0.02419 -0.00115 0.02547 0.49834 D19 -1.74510 -0.00200 0.00025 -0.01260 -0.01296 -1.75806 D20 0.34904 0.00018 0.00019 0.00307 0.00285 0.35189 D21 2.44416 -0.00203 0.00033 -0.01234 -0.01257 2.43160 D22 -3.13510 -0.00146 0.00132 -0.01720 -0.01440 3.13369 D23 -0.00081 -0.00167 -0.00012 -0.02445 -0.02345 -0.02426 D24 -0.00263 0.00193 -0.00049 0.02304 0.02273 0.02009 D25 3.13166 0.00172 -0.00194 0.01579 0.01367 -3.13786 D26 3.13926 0.00045 -0.00035 0.00945 0.01132 -3.13261 D27 -0.00490 -0.00014 -0.00086 0.00006 0.00096 -0.00394 D28 0.00414 -0.00150 0.00077 -0.01783 -0.01746 -0.01332 D29 -3.14002 -0.00209 0.00026 -0.02723 -0.02783 3.11534 D30 -0.00055 -0.00117 -0.00010 -0.01403 -0.01387 -0.01442 D31 3.13971 -0.00070 -0.00037 -0.00946 -0.00991 3.12980 D32 -3.13517 -0.00094 0.00126 -0.00697 -0.00506 -3.14023 D33 0.00509 -0.00046 0.00099 -0.00241 -0.00110 0.00398 D34 0.00240 -0.00018 0.00045 -0.00189 -0.00166 0.00074 D35 3.12596 0.00062 0.00030 0.00770 0.00782 3.13379 D36 -3.13786 -0.00065 0.00072 -0.00645 -0.00563 3.13970 D37 -0.01430 0.00015 0.00058 0.00315 0.00386 -0.01044 D38 -0.00098 0.00063 -0.00019 0.00730 0.00691 0.00594 D39 3.12426 0.00102 -0.00001 0.01174 0.01169 3.13595 D40 -3.12483 -0.00025 -0.00010 -0.00241 -0.00257 -3.12741 D41 0.00040 0.00013 0.00008 0.00203 0.00220 0.00260 D42 -3.12378 -0.00084 0.00010 -0.01037 -0.01039 -3.13417 D43 0.01779 -0.00070 0.00010 -0.00861 -0.00859 0.00920 D44 -0.00057 -0.00004 -0.00011 -0.00062 -0.00076 -0.00133 D45 3.14101 0.00010 -0.00011 0.00115 0.00103 -3.14114 D46 -0.00244 0.00029 -0.00046 0.00323 0.00314 0.00070 D47 -3.14148 0.00086 0.00005 0.01251 0.01315 -3.12834 D48 -3.12740 0.00001 -0.00059 -0.00099 -0.00146 -3.12886 D49 0.01674 0.00058 -0.00008 0.00829 0.00855 0.02529 D50 -0.00003 -0.00015 -0.00001 -0.00219 -0.00231 -0.00234 D51 -3.12523 -0.00040 -0.00018 -0.00527 -0.00553 -3.13076 D52 3.12499 0.00012 0.00013 0.00202 0.00228 3.12727 D53 -0.00021 -0.00012 -0.00003 -0.00106 -0.00094 -0.00115 D54 -0.00018 0.00006 -0.00003 0.00092 0.00095 0.00076 D55 -3.14158 0.00006 0.00000 0.00075 0.00079 -3.14079 D56 3.12502 0.00030 0.00014 0.00395 0.00413 3.12915 D57 -0.01637 0.00030 0.00017 0.00378 0.00397 -0.01240 D58 0.00002 0.00004 0.00000 0.00053 0.00057 0.00059 D59 -3.14128 0.00000 0.00006 -0.00014 -0.00010 -3.14138 D60 3.14141 0.00004 -0.00003 0.00070 0.00073 -3.14105 D61 0.00011 0.00000 0.00002 0.00003 0.00006 0.00017 D62 0.00036 -0.00005 0.00007 -0.00068 -0.00064 -0.00029 D63 -3.14122 -0.00019 0.00007 -0.00244 -0.00242 3.13954 D64 -3.14152 -0.00001 0.00001 -0.00001 -0.00001 -3.14154 D65 0.00008 -0.00014 0.00002 -0.00178 -0.00179 -0.00171 D66 -0.00004 0.00001 -0.00001 0.00010 0.00011 0.00007 D67 -3.14135 -0.00003 0.00005 -0.00056 -0.00053 3.14131 D68 -3.14157 0.00001 0.00001 0.00017 0.00017 -3.14139 D69 -1.05505 -0.00260 -0.00152 -0.01670 -0.01870 -1.07376 D70 1.05514 0.00259 0.00154 0.01683 0.01886 1.07399 D71 3.13431 -0.00115 -0.00126 -0.02295 -0.02514 3.10917 D72 0.01375 0.00031 0.00251 0.00928 0.01271 0.02647 Item Value Threshold Converged? Maximum Force 0.146448 0.000450 NO RMS Force 0.016571 0.000300 NO Maximum Displacement 0.762041 0.001800 NO RMS Displacement 0.194684 0.001200 NO Predicted change in Energy=-4.919123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177606 -0.024590 0.122269 2 6 0 0.323583 -0.038992 1.729431 3 6 0 1.454664 -0.050388 2.585345 4 6 0 1.336051 -0.052600 3.955318 5 6 0 0.077946 -0.026373 4.599215 6 6 0 -1.080141 0.001928 3.767862 7 6 0 -0.917363 -0.004948 2.363664 8 1 0 -1.825117 0.030218 1.768923 9 6 0 -2.358945 0.021665 4.383482 10 6 0 -2.483640 0.011021 5.750582 11 6 0 -1.322566 -0.019158 6.564469 12 6 0 -0.068901 -0.037362 6.008615 13 1 0 0.804166 -0.058439 6.652424 14 8 0 -1.357041 -0.031767 7.929883 15 6 0 -2.637893 -0.013266 8.545261 16 1 0 -2.426700 -0.027484 9.614734 17 1 0 -3.192048 0.897385 8.288483 18 1 0 -3.226847 -0.896840 8.271643 19 1 0 -3.469745 0.025763 6.195932 20 1 0 -3.250075 0.033048 3.762314 21 1 0 2.239613 -0.072750 4.557903 22 1 0 2.456539 -0.072963 2.178231 23 6 0 1.441447 0.201385 -0.760177 24 8 0 1.025587 -0.042778 -2.035465 25 1 0 1.803345 0.128130 -2.573862 26 8 0 2.554820 0.572871 -0.521620 27 6 0 -0.499265 -1.217166 -0.397099 28 1 0 -1.032648 -1.810544 0.343001 29 1 0 -1.250803 -1.001928 -1.170690 30 1 0 0.173407 -1.939060 -0.874210 31 1 0 -0.394674 0.892942 -0.067502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.613843 0.000000 3 C 2.774578 1.418471 0.000000 4 C 4.004379 2.445373 1.375101 0.000000 5 C 4.478055 2.880304 2.439591 1.413548 0.000000 6 C 3.856550 2.475342 2.797556 2.424066 1.425873 7 C 2.494633 1.394043 2.382796 2.759258 2.447200 8 H 2.593332 2.150177 3.380829 3.844498 3.411071 9 C 4.959251 3.774072 4.216883 3.720461 2.446893 10 C 6.225866 4.904351 5.052993 4.221026 2.808696 11 C 6.614567 5.107621 4.852568 3.725188 2.413237 12 C 5.891519 4.297145 3.747025 2.488001 1.417072 13 H 6.560233 4.946433 4.118780 2.749057 2.178094 14 O 7.957011 6.424185 6.039050 4.801077 3.626647 15 C 8.881101 7.431456 7.229869 6.071355 4.790328 16 H 9.843236 8.351178 8.029808 6.796168 5.606129 17 H 8.882098 7.500508 7.417277 6.338964 5.015665 18 H 8.874876 7.492796 7.413975 6.337463 5.016583 19 H 7.084849 5.860303 6.106713 5.303033 3.890801 20 H 5.000225 4.112035 4.850442 4.590984 3.432150 21 H 4.891732 3.416513 2.123119 1.086251 2.162559 22 H 3.069667 2.179925 1.081667 2.100940 3.394265 23 C 1.557905 2.739626 3.355008 4.723507 5.534807 24 O 2.318452 3.829787 4.640695 5.998831 6.702035 25 H 3.152058 4.553675 5.174056 6.548375 7.379288 26 O 2.534305 3.228007 3.354404 4.681837 5.719873 27 C 1.466334 2.566574 3.751557 4.864990 5.168589 28 H 2.168656 2.626776 3.783250 4.663683 4.746793 29 H 2.160390 3.437534 4.725757 5.819708 6.000757 30 H 2.158283 3.226726 4.144542 5.313645 5.798782 31 H 1.097899 2.147875 3.368608 4.480239 4.779828 6 7 8 9 10 6 C 0.000000 7 C 1.413618 0.000000 8 H 2.133436 1.085805 0.000000 9 C 1.419407 2.481639 2.668514 0.000000 10 C 2.429212 3.731581 4.035794 1.372817 0.000000 11 C 2.807174 4.220327 4.822060 2.415048 1.418244 12 C 2.458683 3.742540 4.589537 2.808708 2.428968 13 H 3.446006 4.621687 5.547033 3.893557 3.409958 14 O 4.171358 5.583622 6.179027 3.685597 2.453652 15 C 5.024974 6.416575 6.825047 4.171264 2.799038 16 H 5.999999 7.406525 7.869052 5.231921 3.864763 17 H 5.069320 6.410295 6.717525 4.087784 2.780004 18 H 5.069534 6.405733 6.716373 4.088362 2.780705 19 H 3.406801 4.604549 4.722630 2.125763 1.082107 20 H 2.170164 2.720149 2.450331 1.086320 2.130990 21 H 3.413285 3.845228 4.930624 4.602834 4.872230 22 H 3.878226 3.379677 4.302412 5.297261 6.097058 23 C 5.186649 3.919813 4.134741 6.397851 7.604770 24 O 6.173710 4.809243 4.754493 7.256865 8.540498 25 H 6.967631 5.639071 5.659955 8.108059 9.364204 26 O 5.651423 4.551351 4.972414 6.964836 8.064880 27 C 4.378413 3.044025 2.829399 5.277032 6.575726 28 H 3.875175 2.712296 2.459607 4.630501 5.887734 29 H 5.042434 3.687385 3.168041 5.755392 7.102813 30 H 5.185330 3.926117 3.854647 6.156344 7.399364 31 H 3.996722 2.643857 2.482522 4.942544 6.244331 11 12 13 14 15 11 C 0.000000 12 C 1.371488 0.000000 13 H 2.128912 1.084980 0.000000 14 O 1.365907 2.313138 2.510663 0.000000 15 C 2.377742 3.610384 3.928440 1.421132 0.000000 16 H 3.243963 4.308527 4.383461 1.995723 1.090218 17 H 2.703190 3.978140 4.422670 2.087862 1.096498 18 H 2.703896 3.979023 4.424235 2.088379 1.096557 19 H 2.179040 3.406583 4.299045 2.733754 2.492559 20 H 3.401483 3.894957 4.979756 4.577817 4.822188 21 H 4.088802 2.726730 2.539239 4.930299 6.300209 22 H 5.789958 4.588132 4.769587 6.901202 8.154500 23 C 7.831912 6.939358 7.444481 9.132526 10.162592 24 O 8.914777 8.118199 8.690725 10.246229 11.197041 25 H 9.659302 8.785875 9.282108 10.970062 11.974117 26 O 8.099215 7.064012 7.411495 9.332532 10.464997 27 C 7.111714 6.527658 7.262049 8.454559 9.273021 28 H 6.480724 6.014330 6.800925 7.799363 8.548924 29 H 7.797671 7.339597 8.143352 9.152755 9.864136 30 H 7.826743 7.144820 7.783625 9.137401 10.016912 31 H 6.758399 6.155550 6.892007 8.107984 8.946113 16 17 18 19 20 16 H 0.000000 17 H 1.788877 0.000000 18 H 1.788828 1.794642 0.000000 19 H 3.574770 2.283771 2.284464 0.000000 20 H 5.910366 4.608324 4.604268 2.443523 0.000000 21 H 6.880993 6.660431 6.659818 5.940506 5.548047 22 H 8.896609 8.377547 8.373131 7.160482 5.923343 23 C 11.074914 10.189796 10.226086 8.516930 6.518561 24 O 12.150953 11.191794 11.182536 9.379158 7.204254 25 H 12.902688 11.980661 11.999099 10.233535 8.105135 26 O 11.310245 10.523770 10.625875 9.039923 7.234660 27 C 10.264849 9.336045 9.093371 7.337348 5.141080 28 H 9.543988 8.667559 8.277242 6.600626 4.472977 29 H 10.893008 9.841330 9.647458 7.761892 5.422434 30 H 10.974180 10.164972 9.812980 8.192679 6.091535 31 H 9.935895 8.811799 8.986984 7.031263 4.853887 21 22 23 24 25 21 H 0.000000 22 H 2.389539 0.000000 23 C 5.384626 3.120884 0.000000 24 O 6.704272 4.450143 1.363420 0.000000 25 H 7.147920 4.800988 1.850889 0.961243 0.000000 26 O 5.130082 2.777761 1.197711 2.238147 2.230292 27 C 5.776087 4.083907 2.431146 2.527569 3.442401 28 H 5.611865 4.308327 3.374316 3.608106 4.506595 29 H 6.772234 5.081597 2.977363 2.617204 3.545947 30 H 6.104112 4.244103 2.490469 2.381304 3.133494 31 H 5.409844 3.755756 2.080718 2.601075 3.420243 26 27 28 29 30 26 O 0.000000 27 C 3.542198 0.000000 28 H 4.392967 1.088275 0.000000 29 H 4.169419 1.099809 1.729946 0.000000 30 H 3.479259 1.096017 1.718339 1.730460 0.000000 31 H 3.001364 2.138254 2.807911 2.353829 2.998955 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.008480 0.592144 -0.151162 2 6 0 -1.548331 -0.082751 -0.020900 3 6 0 -1.131005 -1.420197 0.200773 4 6 0 0.196857 -1.771227 0.267572 5 6 0 1.232401 -0.823348 0.102379 6 6 0 0.847521 0.528329 -0.138351 7 6 0 -0.527675 0.851249 -0.191970 8 1 0 -0.775789 1.889589 -0.390115 9 6 0 1.863525 1.505958 -0.301730 10 6 0 3.190703 1.162835 -0.227627 11 6 0 3.558136 -0.185446 0.014345 12 6 0 2.606900 -1.160089 0.176210 13 1 0 2.913093 -2.184890 0.358451 14 8 0 4.852857 -0.611518 0.103019 15 6 0 5.869326 0.368284 -0.059442 16 1 0 6.801925 -0.186070 0.047912 17 1 0 5.824523 0.830400 -1.052795 18 1 0 5.806912 1.142719 0.714374 19 1 0 3.946564 1.926665 -0.354882 20 1 0 1.584712 2.541393 -0.475595 21 1 0 0.453889 -2.810612 0.450752 22 1 0 -1.856391 -2.210362 0.340264 23 6 0 -4.268219 -0.319252 -0.248554 24 8 0 -5.326186 0.534092 -0.141670 25 1 0 -6.096803 -0.033211 -0.232797 26 8 0 -4.422021 -1.490788 -0.444407 27 6 0 -3.274104 1.578297 0.901018 28 1 0 -2.400759 1.915200 1.456093 29 1 0 -3.742331 2.504233 0.536344 30 1 0 -3.958004 1.224475 1.680982 31 1 0 -2.984067 1.047471 -1.149893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6901466 0.1844210 0.1693857 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1112.5348347840 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.71D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011739 0.002893 -0.002883 Ang= 1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.580333651 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046862414 0.033120258 0.042241154 2 6 -0.020845963 0.003093371 -0.015583660 3 6 0.008723901 -0.002290961 -0.012903054 4 6 0.001743196 0.000596373 0.001128372 5 6 0.002375670 -0.000845820 0.003916001 6 6 -0.002448570 -0.001010203 -0.002448132 7 6 0.004263224 0.001390704 -0.004112258 8 1 -0.001517008 -0.000329177 -0.002015566 9 6 0.001824937 -0.000377096 -0.001322724 10 6 -0.001871365 0.000254268 -0.000233579 11 6 -0.000281330 0.000246531 0.007901448 12 6 0.005328437 0.000440264 -0.010580942 13 1 -0.000046767 -0.000123126 0.000658270 14 8 -0.006558966 0.000082337 0.000321923 15 6 0.006084701 -0.000156491 0.002816830 16 1 -0.002871916 0.000044455 0.001607042 17 1 -0.001222425 0.000214490 0.000712331 18 1 -0.001148263 -0.000159781 0.000661773 19 1 -0.000737854 -0.000137219 0.000387656 20 1 -0.000267907 0.000454794 -0.000932455 21 1 0.000261786 0.000022715 0.000986113 22 1 0.001601287 0.000875786 -0.005606771 23 6 -0.031858711 -0.002129653 0.002887835 24 8 0.001688735 0.001984554 0.000005904 25 1 0.010262991 0.002710292 -0.011674906 26 8 0.013978203 0.003187392 0.012428207 27 6 -0.034898996 -0.048987512 -0.022170438 28 1 -0.001650899 0.003969296 0.009048620 29 1 0.003883934 0.003642475 0.000614273 30 1 0.002805789 0.002462293 0.002535455 31 1 -0.003462265 -0.002245609 -0.001274720 ------------------------------------------------------------------- Cartesian Forces: Max 0.048987512 RMS 0.011532502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048960922 RMS 0.007987112 Search for a local minimum. Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.71D-02 DEPred=-4.92D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 8.4853D-01 1.6183D+00 Trust test= 9.57D-01 RLast= 5.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00244 0.00277 0.00369 0.00369 Eigenvalues --- 0.00369 0.01124 0.01518 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 --- 0.01768 0.05104 0.06173 0.06353 0.08612 Eigenvalues --- 0.08984 0.09104 0.09635 0.10417 0.15807 Eigenvalues --- 0.15949 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16111 0.16714 0.18547 0.20637 0.22251 Eigenvalues --- 0.22495 0.23413 0.23525 0.24423 0.24700 Eigenvalues --- 0.24781 0.24878 0.24989 0.26000 0.27637 Eigenvalues --- 0.27764 0.30195 0.32359 0.32455 0.34368 Eigenvalues --- 0.34783 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35115 0.35730 0.36861 0.38191 Eigenvalues --- 0.38690 0.39824 0.41044 0.41696 0.41787 Eigenvalues --- 0.41790 0.41790 0.41790 0.42041 0.45709 Eigenvalues --- 0.75434 0.82794 RFO step: Lambda=-3.03958948D-02 EMin= 2.37174736D-03 Quartic linear search produced a step of 0.11276. Iteration 1 RMS(Cart)= 0.16188734 RMS(Int)= 0.01005971 Iteration 2 RMS(Cart)= 0.03143571 RMS(Int)= 0.00083236 Iteration 3 RMS(Cart)= 0.00061432 RMS(Int)= 0.00078580 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00078580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04972 -0.03520 -0.00354 -0.11372 -0.11726 2.93246 R2 2.94401 -0.00604 -0.00699 -0.01885 -0.02584 2.91818 R3 2.77097 0.04896 0.01865 0.06148 0.08013 2.85110 R4 2.07473 0.00015 -0.00069 0.00201 0.00132 2.07605 R5 2.68052 -0.00362 -0.00463 -0.01104 -0.01559 2.66494 R6 2.63436 -0.00681 -0.00306 -0.02240 -0.02539 2.60897 R7 2.59856 0.00308 -0.00567 0.00090 -0.00477 2.59380 R8 2.04405 0.00358 0.00435 0.00928 0.01362 2.05768 R9 2.67122 0.00479 0.00087 0.01127 0.01207 2.68329 R10 2.05272 0.00076 -0.00032 0.00166 0.00133 2.05405 R11 2.69451 0.00599 0.00246 0.01578 0.01813 2.71264 R12 2.67788 0.00002 -0.00041 -0.00085 -0.00127 2.67661 R13 2.67135 0.00236 -0.00066 0.00418 0.00351 2.67486 R14 2.68229 0.00059 -0.00012 0.00040 0.00026 2.68256 R15 2.05187 0.00236 -0.00064 0.00635 0.00571 2.05758 R16 2.59425 0.00454 -0.00473 0.00385 -0.00086 2.59339 R17 2.05285 0.00076 -0.00027 0.00164 0.00137 2.05422 R18 2.68009 0.00366 0.00047 0.00788 0.00838 2.68847 R19 2.04489 0.00083 -0.00088 0.00135 0.00047 2.04536 R20 2.59174 0.01076 -0.00414 0.01911 0.01498 2.60672 R21 2.58119 0.00626 -0.01527 0.00110 -0.01417 2.56702 R22 2.05032 0.00036 -0.00045 0.00031 -0.00013 2.05018 R23 2.68555 0.00175 -0.00871 -0.00538 -0.01409 2.67146 R24 2.06021 0.00102 0.00008 0.00295 0.00303 2.06325 R25 2.07208 0.00063 0.00070 0.00270 0.00340 2.07548 R26 2.07219 0.00058 0.00072 0.00256 0.00328 2.07547 R27 2.57649 0.00643 -0.01360 0.00013 -0.01348 2.56302 R28 2.26335 0.01646 -0.00215 0.01453 0.01237 2.27572 R29 1.81649 0.01533 -0.00896 0.02708 0.01812 1.83461 R30 2.05654 0.00480 -0.00099 0.01386 0.01287 2.06941 R31 2.07834 -0.00237 0.00015 -0.00528 -0.00513 2.07321 R32 2.07117 -0.00101 -0.00022 -0.00187 -0.00209 2.06908 A1 2.08518 -0.02356 -0.00841 -0.10674 -0.11824 1.96694 A2 1.96842 -0.00252 0.01518 -0.00033 0.01772 1.98613 A3 1.79953 0.00717 -0.00539 0.01353 0.00505 1.80458 A4 1.86692 0.02536 0.00239 0.12708 0.13110 1.99802 A5 1.77597 -0.00149 -0.00449 -0.01812 -0.02491 1.75106 A6 1.95828 -0.00662 -0.00066 -0.02660 -0.02677 1.93150 A7 2.30920 -0.03132 -0.00993 -0.10780 -0.11785 2.19135 A8 1.95232 0.01944 0.00886 0.06718 0.07594 2.02827 A9 2.02138 0.01188 0.00104 0.04084 0.04203 2.06341 A10 2.13221 -0.00454 0.00076 -0.01705 -0.01621 2.11601 A11 2.10788 -0.00242 -0.00144 -0.01596 -0.01747 2.09041 A12 2.04298 0.00696 0.00067 0.03318 0.03378 2.07676 A13 2.13006 -0.00241 0.00109 -0.00568 -0.00466 2.12540 A14 2.07253 0.00190 -0.00116 0.00695 0.00582 2.07835 A15 2.08059 0.00051 0.00008 -0.00127 -0.00115 2.07943 A16 2.04616 0.00128 -0.00186 0.00485 0.00284 2.04900 A17 2.14735 -0.00017 0.00263 0.00134 0.00409 2.15144 A18 2.08964 -0.00110 -0.00077 -0.00616 -0.00690 2.08274 A19 2.07778 -0.00003 -0.00123 0.00060 -0.00072 2.07706 A20 2.07047 -0.00075 -0.00142 -0.00607 -0.00750 2.06297 A21 2.13487 0.00078 0.00265 0.00554 0.00827 2.14315 A22 2.15862 -0.00618 0.00018 -0.02346 -0.02322 2.13540 A23 2.08955 0.00221 0.00243 0.00778 0.01017 2.09972 A24 2.03495 0.00397 -0.00262 0.01574 0.01309 2.04805 A25 2.11021 0.00243 0.00122 0.01070 0.01190 2.12211 A26 2.08427 -0.00184 -0.00088 -0.00895 -0.00983 2.07444 A27 2.08863 -0.00059 -0.00033 -0.00168 -0.00201 2.08662 A28 2.09126 0.00077 -0.00006 0.00268 0.00264 2.09390 A29 2.08577 -0.00033 -0.00083 -0.00155 -0.00239 2.08338 A30 2.10615 -0.00044 0.00089 -0.00113 -0.00025 2.10590 A31 2.11301 -0.00503 0.00056 -0.01736 -0.01678 2.09623 A32 2.15699 0.00097 0.00484 0.00746 0.01229 2.16928 A33 2.01318 0.00407 -0.00540 0.00990 0.00449 2.01767 A34 2.09177 0.00368 0.00047 0.01619 0.01664 2.10840 A35 2.10242 -0.00127 0.00028 -0.00439 -0.00409 2.09833 A36 2.08900 -0.00241 -0.00075 -0.01181 -0.01255 2.07645 A37 2.04372 0.01125 -0.00067 0.03843 0.03776 2.08148 A38 1.82349 0.00430 -0.00576 0.01895 0.01314 1.83663 A39 1.94433 0.00088 0.00267 0.00661 0.00920 1.95353 A40 1.94501 0.00074 0.00275 0.00575 0.00841 1.95342 A41 1.91607 -0.00219 -0.00013 -0.01079 -0.01098 1.90510 A42 1.91592 -0.00215 -0.00015 -0.01065 -0.01084 1.90508 A43 1.91700 -0.00145 0.00042 -0.00924 -0.00893 1.90806 A44 1.83009 0.02958 -0.01087 0.09819 0.08721 1.91730 A45 2.32717 -0.02497 -0.00233 -0.08115 -0.08355 2.24362 A46 2.12396 -0.00466 0.01301 -0.01816 -0.00531 2.11865 A47 1.81859 0.00664 -0.02030 0.01984 -0.00046 1.81813 A48 2.01398 -0.00967 0.00421 -0.04700 -0.04301 1.97097 A49 1.98821 -0.00286 0.00163 -0.00746 -0.00596 1.98226 A50 1.98949 -0.00241 0.00040 -0.00243 -0.00209 1.98740 A51 1.82362 0.00684 -0.00204 0.02694 0.02463 1.84826 A52 1.81081 0.00676 -0.00269 0.02640 0.02357 1.83439 A53 1.81532 0.00382 -0.00247 0.01316 0.01072 1.82605 D1 -0.16503 -0.00734 -0.01469 -0.05326 -0.06640 -0.23143 D2 2.94941 -0.00711 -0.01873 -0.04121 -0.05857 2.89084 D3 2.05041 0.00550 -0.00340 0.03442 0.03035 2.08076 D4 -1.11834 0.00573 -0.00744 0.04647 0.03819 -1.08016 D5 -2.11681 0.00073 0.00045 0.01072 0.01055 -2.10626 D6 0.99762 0.00096 -0.00358 0.02277 0.01839 1.01601 D7 2.98603 0.00350 0.01307 0.09057 0.10012 3.08615 D8 -0.22447 0.00305 0.00831 0.07233 0.07752 -0.14695 D9 0.72405 0.00247 -0.00409 0.05793 0.05576 0.77982 D10 -2.48644 0.00202 -0.00884 0.03970 0.03316 -2.45328 D11 -1.33264 0.00050 -0.00229 0.04554 0.04426 -1.28838 D12 1.74005 0.00004 -0.00705 0.02730 0.02165 1.76170 D13 0.26502 0.00631 0.00093 0.02881 0.02795 0.29297 D14 2.37497 0.00557 0.00271 0.02188 0.02291 2.39788 D15 -1.82851 0.00667 0.00097 0.03191 0.03107 -1.79743 D16 2.59187 -0.00578 0.00283 -0.00637 -0.00176 2.59011 D17 -1.58137 -0.00652 0.00461 -0.01330 -0.00680 -1.58817 D18 0.49834 -0.00542 0.00287 -0.00328 0.00136 0.49971 D19 -1.75806 0.00328 -0.00146 0.02957 0.02803 -1.73003 D20 0.35189 0.00254 0.00032 0.02264 0.02299 0.37488 D21 2.43160 0.00363 -0.00142 0.03267 0.03116 2.46276 D22 3.13369 0.00026 -0.00162 0.00581 0.00404 3.13772 D23 -0.02426 0.00081 -0.00264 0.01881 0.01591 -0.00835 D24 0.02009 -0.00003 0.00256 -0.00681 -0.00429 0.01580 D25 -3.13786 0.00051 0.00154 0.00619 0.00759 -3.13027 D26 -3.13261 0.00034 0.00128 -0.00591 -0.00502 -3.13763 D27 -0.00394 0.00053 0.00011 0.00083 0.00059 -0.00335 D28 -0.01332 -0.00023 -0.00197 0.00136 -0.00055 -0.01387 D29 3.11534 -0.00005 -0.00314 0.00810 0.00506 3.12040 D30 -0.01442 0.00034 -0.00156 0.00783 0.00624 -0.00818 D31 3.12980 0.00028 -0.00112 0.00728 0.00619 3.13598 D32 -3.14023 -0.00011 -0.00057 -0.00429 -0.00509 3.13787 D33 0.00398 -0.00017 -0.00012 -0.00484 -0.00515 -0.00116 D34 0.00074 -0.00015 -0.00019 -0.00222 -0.00245 -0.00171 D35 3.13379 0.00011 0.00088 0.00258 0.00345 3.13723 D36 3.13970 -0.00010 -0.00063 -0.00165 -0.00238 3.13732 D37 -0.01044 0.00017 0.00043 0.00314 0.00352 -0.00692 D38 0.00594 -0.00010 0.00078 -0.00305 -0.00227 0.00367 D39 3.13595 0.00024 0.00132 0.00353 0.00478 3.14072 D40 -3.12741 -0.00036 -0.00029 -0.00772 -0.00798 -3.13538 D41 0.00260 -0.00002 0.00025 -0.00114 -0.00093 0.00168 D42 -3.13417 -0.00025 -0.00117 -0.00406 -0.00521 -3.13937 D43 0.00920 -0.00026 -0.00097 -0.00469 -0.00565 0.00355 D44 -0.00133 0.00003 -0.00009 0.00090 0.00084 -0.00048 D45 -3.14114 0.00002 0.00012 0.00027 0.00040 -3.14074 D46 0.00070 0.00025 0.00035 0.00330 0.00359 0.00429 D47 -3.12834 0.00008 0.00148 -0.00320 -0.00185 -3.13018 D48 -3.12886 -0.00010 -0.00016 -0.00345 -0.00368 -3.13254 D49 0.02529 -0.00027 0.00096 -0.00996 -0.00912 0.01616 D50 -0.00234 -0.00002 -0.00026 0.00040 0.00018 -0.00216 D51 -3.13076 -0.00030 -0.00062 -0.00581 -0.00640 -3.13716 D52 3.12727 0.00033 0.00026 0.00717 0.00744 3.13471 D53 -0.00115 0.00006 -0.00011 0.00096 0.00086 -0.00028 D54 0.00076 0.00004 0.00011 0.00054 0.00064 0.00141 D55 -3.14079 0.00001 0.00009 0.00003 0.00011 -3.14067 D56 3.12915 0.00030 0.00047 0.00671 0.00720 3.13635 D57 -0.01240 0.00028 0.00045 0.00621 0.00668 -0.00572 D58 0.00059 -0.00002 0.00006 -0.00078 -0.00072 -0.00014 D59 -3.14138 0.00001 -0.00001 0.00029 0.00028 -3.14110 D60 -3.14105 0.00000 0.00008 -0.00027 -0.00019 -3.14124 D61 0.00017 0.00003 0.00001 0.00080 0.00081 0.00098 D62 -0.00029 -0.00001 -0.00007 0.00006 -0.00002 -0.00031 D63 3.13954 0.00000 -0.00027 0.00069 0.00043 3.13997 D64 -3.14154 -0.00004 0.00000 -0.00093 -0.00094 3.14071 D65 -0.00171 -0.00003 -0.00020 -0.00030 -0.00049 -0.00220 D66 0.00007 0.00002 0.00001 0.00058 0.00058 0.00065 D67 3.14131 0.00004 -0.00006 0.00159 0.00154 -3.14034 D68 -3.14139 -0.00002 0.00002 -0.00048 -0.00046 3.14133 D69 -1.07376 0.00035 -0.00211 0.00116 -0.00099 -1.07474 D70 1.07399 -0.00036 0.00213 -0.00187 0.00030 1.07430 D71 3.10917 -0.00156 -0.00283 -0.03040 -0.03385 3.07532 D72 0.02647 0.00005 0.00143 -0.01097 -0.00892 0.01754 Item Value Threshold Converged? Maximum Force 0.048961 0.000450 NO RMS Force 0.007987 0.000300 NO Maximum Displacement 0.993765 0.001800 NO RMS Displacement 0.186386 0.001200 NO Predicted change in Energy=-1.754093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119780 -0.098354 0.104562 2 6 0 0.164029 -0.083905 1.655655 3 6 0 1.334231 -0.081518 2.442644 4 6 0 1.270009 -0.063762 3.813605 5 6 0 0.029371 -0.037140 4.503768 6 6 0 -1.167387 -0.027174 3.711158 7 6 0 -1.056378 -0.048634 2.300203 8 1 0 -1.980932 -0.029379 1.725429 9 6 0 -2.417226 -0.001686 4.383740 10 6 0 -2.496172 0.010738 5.753774 11 6 0 -1.306806 -0.000212 6.534350 12 6 0 -0.073797 -0.023467 5.916339 13 1 0 0.821269 -0.029951 6.529399 14 8 0 -1.282616 0.010061 7.892504 15 6 0 -2.503305 0.032333 8.605179 16 1 0 -2.219839 0.036405 9.659554 17 1 0 -3.089709 0.934789 8.386187 18 1 0 -3.114344 -0.856866 8.399754 19 1 0 -3.468292 0.029306 6.229310 20 1 0 -3.330381 0.001845 3.793993 21 1 0 2.194110 -0.067831 4.385876 22 1 0 2.310271 -0.098169 1.960232 23 6 0 1.490275 0.216506 -0.533605 24 8 0 1.402798 0.120069 -1.883631 25 1 0 2.280166 0.391197 -2.198635 26 8 0 2.499923 0.592742 0.004257 27 6 0 -0.576354 -1.305694 -0.473378 28 1 0 -1.193068 -1.834678 0.260823 29 1 0 -1.243769 -1.068186 -1.311092 30 1 0 0.107096 -2.063270 -0.870624 31 1 0 -0.428592 0.820847 -0.142971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551791 0.000000 3 C 2.634731 1.410223 0.000000 4 C 3.883455 2.424942 1.372578 0.000000 5 C 4.400561 2.851679 2.439848 1.419936 0.000000 6 C 3.830065 2.449690 2.805383 2.439823 1.435466 7 C 2.491317 1.380608 2.395074 2.775372 2.456559 8 H 2.654234 2.146789 3.392259 3.863973 3.429366 9 C 4.975652 3.756606 4.224649 3.731570 2.449797 10 C 6.226452 4.886738 5.063998 4.237208 2.818364 11 C 6.586877 5.096276 4.870702 3.747862 2.431048 12 C 5.815482 4.267744 3.748662 2.495783 1.416399 13 H 6.463381 4.918156 4.119145 2.752826 2.174933 14 O 7.913945 6.403117 6.046259 4.812356 3.634153 15 C 8.897086 7.444734 7.260611 6.099698 4.820875 16 H 9.838184 8.352228 8.045440 6.809127 5.625521 17 H 8.941673 7.544841 7.478625 6.396309 5.074100 18 H 8.935609 7.538440 7.475168 6.394086 5.072830 19 H 7.099514 5.841652 6.116808 5.319379 3.900712 20 H 5.052281 4.097651 4.857128 4.600900 3.434128 21 H 4.757461 3.402293 2.125025 1.086956 2.168164 22 H 2.870847 2.167792 1.088877 2.125633 3.416988 23 C 1.544232 2.577215 2.995201 4.361800 5.251068 24 O 2.376290 3.755355 4.331512 5.701747 6.535280 25 H 3.195567 4.422591 4.760224 6.113463 7.083203 26 O 2.480476 2.939620 2.785534 4.056453 5.171652 27 C 1.508737 2.563926 3.694879 4.830080 5.171858 28 H 2.182386 2.617723 3.771094 4.671740 4.767398 29 H 2.191784 3.428161 4.659413 5.795728 6.041237 30 H 2.193637 3.209861 4.051043 5.224212 5.744157 31 H 1.098596 2.098769 3.256871 4.395710 4.747426 6 7 8 9 10 6 C 0.000000 7 C 1.415477 0.000000 8 H 2.145922 1.088824 0.000000 9 C 1.419547 2.489024 2.694019 0.000000 10 C 2.437085 3.742149 4.061360 1.372363 0.000000 11 C 2.826761 4.241822 4.856030 2.420363 1.422677 12 C 2.461458 3.747337 4.604447 2.800177 2.428064 13 H 3.449238 4.627310 5.561516 3.884907 3.407149 14 O 4.183100 5.597183 6.206612 3.687669 2.459041 15 C 5.073426 6.469379 6.899829 4.222453 2.851495 16 H 6.041119 7.451236 7.937995 5.279643 3.915628 17 H 5.145541 6.491591 6.820903 4.165189 2.852325 18 H 5.144119 6.487911 6.820262 4.164814 2.852382 19 H 3.411516 4.610996 4.743483 2.124106 1.082357 20 H 2.164773 2.721221 2.470009 1.087044 2.129959 21 H 3.428785 3.862133 4.950802 4.611811 4.886314 22 H 3.894212 3.384133 4.298173 5.313373 6.124109 23 C 5.014037 3.819190 4.148852 6.284621 7.447499 24 O 6.158668 4.855973 4.949472 7.340800 8.575772 25 H 6.854656 5.618320 5.807936 8.096142 9.284340 26 O 5.251150 4.281356 4.840200 6.611473 7.639152 27 C 4.415232 3.082755 2.904577 5.355450 6.648016 28 H 3.895195 2.714353 2.454568 4.675133 5.939373 29 H 5.129575 3.757134 3.292869 5.911475 7.255682 30 H 5.173270 3.932757 3.903340 6.183096 7.413579 31 H 4.014880 2.668185 2.573628 5.012219 6.301013 11 12 13 14 15 11 C 0.000000 12 C 1.379416 0.000000 13 H 2.128288 1.084909 0.000000 14 O 1.358409 2.316808 2.507188 0.000000 15 C 2.391861 3.624290 3.919889 1.413676 0.000000 16 H 3.256052 4.315176 4.364701 2.000386 1.091823 17 H 2.735375 4.014241 4.435554 2.089122 1.098296 18 H 2.735102 4.013332 4.435208 2.089041 1.098291 19 H 2.183104 3.409301 4.300453 2.746591 2.564363 20 H 3.406526 3.887201 4.971886 4.581616 4.881853 21 H 4.108153 2.736364 2.545745 4.938637 6.314923 22 H 5.832272 4.619539 4.806149 6.936311 8.206269 23 C 7.604382 6.641211 7.098897 8.873042 9.974967 24 O 8.844140 7.939802 8.434438 10.138854 11.192875 25 H 9.449053 8.459663 8.859138 10.708398 11.820862 26 O 7.581879 6.477381 6.766321 8.767643 9.966052 27 C 7.165619 6.536448 7.253948 8.498118 9.376761 28 H 6.537228 6.043022 6.827125 7.851984 8.650475 29 H 7.918049 7.395676 8.174082 9.266624 10.056341 30 H 7.815943 7.089173 7.707449 9.111664 10.049705 31 H 6.784689 6.128130 6.841530 8.121305 9.025315 16 17 18 19 20 16 H 0.000000 17 H 1.784722 0.000000 18 H 1.784704 1.791876 0.000000 19 H 3.650378 2.369672 2.370951 0.000000 20 H 5.969867 4.692180 4.690106 2.439374 0.000000 21 H 6.877899 6.702722 6.701752 5.955710 5.556544 22 H 8.934180 8.456931 8.453964 7.185615 5.932085 23 C 10.848866 10.052606 10.107401 8.388054 6.481737 24 O 12.098579 11.239019 11.274173 9.463380 7.392724 25 H 12.688285 11.881478 11.957603 10.208134 8.218359 26 O 10.761525 10.080563 10.203222 8.642241 6.978804 27 C 10.352710 9.477796 9.239876 7.421021 5.244500 28 H 9.638017 8.791402 8.419598 6.653865 4.519316 29 H 11.069233 10.072569 9.891625 7.937926 5.617901 30 H 10.986716 10.241898 9.888023 8.220179 6.151390 31 H 9.995670 8.935383 9.110770 7.104384 4.958914 21 22 23 24 25 21 H 0.000000 22 H 2.428613 0.000000 23 C 4.977703 2.643981 0.000000 24 O 6.322040 3.955555 1.356289 0.000000 25 H 6.601053 4.187668 1.851153 0.970832 0.000000 26 O 4.441673 2.083065 1.204259 2.234105 2.222982 27 C 5.728886 3.963985 2.567426 2.817562 3.743750 28 H 5.622347 4.263430 3.469697 3.893357 4.802792 29 H 6.728683 4.926834 3.119281 2.957036 3.916076 30 H 5.997349 4.090153 2.687777 2.733495 3.536984 31 H 5.308368 3.573432 2.049359 2.622017 3.427495 26 27 28 29 30 26 O 0.000000 27 C 3.646324 0.000000 28 H 4.426779 1.095085 0.000000 29 H 4.301634 1.097095 1.749570 0.000000 30 H 3.680413 1.094911 1.738635 1.734658 0.000000 31 H 2.941073 2.157123 2.792720 2.365897 3.022345 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.016983 0.684670 -0.118240 2 6 0 -1.578989 0.111339 -0.010903 3 6 0 -1.250346 -1.236418 0.242622 4 6 0 0.056794 -1.648853 0.315109 5 6 0 1.137072 -0.746154 0.129768 6 6 0 0.812562 0.625723 -0.140806 7 6 0 -0.548431 1.009383 -0.204676 8 1 0 -0.763828 2.054266 -0.422303 9 6 0 1.879570 1.543116 -0.327882 10 6 0 3.190932 1.145549 -0.252714 11 6 0 3.506739 -0.215222 0.016690 12 6 0 2.496763 -1.136158 0.202737 13 1 0 2.758459 -2.169296 0.405637 14 8 0 4.770923 -0.703383 0.110550 15 6 0 5.865281 0.174041 -0.065486 16 1 0 6.754210 -0.448151 0.056003 17 1 0 5.873917 0.623034 -1.067776 18 1 0 5.877389 0.971166 0.689953 19 1 0 3.976239 1.875586 -0.400487 20 1 0 1.646006 2.585504 -0.529227 21 1 0 0.270155 -2.695260 0.517550 22 1 0 -2.043446 -1.968071 0.388668 23 6 0 -4.090501 -0.418378 -0.242722 24 8 0 -5.325820 0.141206 -0.262008 25 1 0 -5.924734 -0.609717 -0.403188 26 8 0 -3.935474 -1.601932 -0.402112 27 6 0 -3.327350 1.746087 0.908090 28 1 0 -2.429284 2.161085 1.377627 29 1 0 -3.876756 2.603607 0.500133 30 1 0 -3.945829 1.391486 1.739097 31 1 0 -3.048207 1.105277 -1.132650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6543121 0.1913093 0.1749893 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1119.7749812702 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.69D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.017836 0.002178 -0.001186 Ang= 2.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.594761137 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023993563 0.022702642 0.022837167 2 6 -0.009239845 -0.001465963 -0.010988768 3 6 0.012863355 -0.004362804 -0.000464353 4 6 -0.000627578 0.000327285 0.005497066 5 6 -0.001357083 -0.000098577 -0.000527273 6 6 0.001312883 -0.000424864 0.002908106 7 6 -0.003071914 0.000835457 0.002327807 8 1 0.000046778 -0.000244359 -0.000859597 9 6 0.001390259 -0.000205880 -0.004765727 10 6 0.000683528 0.000187309 0.004677207 11 6 0.000077826 0.000003521 -0.004769949 12 6 0.002048232 0.000206160 -0.005596293 13 1 0.000568593 -0.000079065 0.000560634 14 8 -0.000072010 0.000058814 0.005408201 15 6 -0.000724615 0.000029960 0.001853280 16 1 -0.001301337 0.000022775 0.000423909 17 1 -0.000194719 -0.000092609 -0.000192834 18 1 -0.000200235 0.000087501 -0.000172374 19 1 -0.001019531 -0.000053995 0.001284488 20 1 -0.000443888 0.000207012 -0.000358130 21 1 -0.000131820 -0.000112338 0.001187794 22 1 -0.006217172 0.000076946 0.003431801 23 6 -0.021206794 -0.005143311 -0.005063154 24 8 -0.001543883 -0.002360285 0.000153607 25 1 0.004316023 0.000912165 -0.004924308 26 8 0.010271140 0.003407366 0.000360819 27 6 -0.013106134 -0.022930758 -0.015597099 28 1 0.001060046 0.004781180 0.002817447 29 1 0.002459731 0.004068768 0.000400709 30 1 0.004705956 0.001799088 0.002067792 31 1 -0.005339355 -0.002139141 -0.003917974 ------------------------------------------------------------------- Cartesian Forces: Max 0.023993563 RMS 0.006563003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019208077 RMS 0.003584302 Search for a local minimum. Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.44D-02 DEPred=-1.75D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.4270D+00 1.1317D+00 Trust test= 8.23D-01 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00250 0.00294 0.00369 0.00369 Eigenvalues --- 0.00370 0.01149 0.01513 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 --- 0.01769 0.05332 0.06149 0.07082 0.08145 Eigenvalues --- 0.09145 0.09163 0.09528 0.10307 0.15507 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16147 0.16649 0.20547 0.21906 0.22272 Eigenvalues --- 0.22591 0.23407 0.23668 0.24427 0.24698 Eigenvalues --- 0.24782 0.24880 0.25063 0.27275 0.27459 Eigenvalues --- 0.29846 0.31242 0.32360 0.32540 0.34257 Eigenvalues --- 0.34796 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34846 0.35652 0.35828 0.37730 0.38227 Eigenvalues --- 0.38698 0.40381 0.41173 0.41697 0.41789 Eigenvalues --- 0.41790 0.41790 0.41912 0.42768 0.43895 Eigenvalues --- 0.75015 0.77701 RFO step: Lambda=-7.44891752D-03 EMin= 2.40398145D-03 Quartic linear search produced a step of -0.13360. Iteration 1 RMS(Cart)= 0.11488745 RMS(Int)= 0.00448111 Iteration 2 RMS(Cart)= 0.00751047 RMS(Int)= 0.00022478 Iteration 3 RMS(Cart)= 0.00003843 RMS(Int)= 0.00022309 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93246 0.00065 0.01567 -0.03850 -0.02284 2.90963 R2 2.91818 -0.00397 0.00345 -0.02143 -0.01798 2.90020 R3 2.85110 0.01602 -0.01071 0.04046 0.02975 2.88085 R4 2.07605 0.00176 -0.00018 0.00434 0.00417 2.08021 R5 2.66494 0.01018 0.00208 0.01652 0.01860 2.68354 R6 2.60897 0.00394 0.00339 0.00048 0.00388 2.61285 R7 2.59380 0.00577 0.00064 0.01064 0.01128 2.60508 R8 2.05768 -0.00709 -0.00182 -0.01225 -0.01407 2.04361 R9 2.68329 -0.00090 -0.00161 0.00174 0.00012 2.68341 R10 2.05405 0.00051 -0.00018 0.00172 0.00154 2.05559 R11 2.71264 -0.00136 -0.00242 0.00178 -0.00065 2.71199 R12 2.67661 -0.00104 0.00017 -0.00276 -0.00259 2.67401 R13 2.67486 0.00163 -0.00047 0.00399 0.00352 2.67839 R14 2.68256 -0.00044 -0.00004 -0.00090 -0.00093 2.68163 R15 2.05758 0.00041 -0.00076 0.00283 0.00207 2.05965 R16 2.59339 0.00451 0.00011 0.00924 0.00936 2.60275 R17 2.05422 0.00057 -0.00018 0.00187 0.00169 2.05590 R18 2.68847 -0.00120 -0.00112 0.00096 -0.00016 2.68831 R19 2.04536 0.00148 -0.00006 0.00374 0.00368 2.04904 R20 2.60672 0.00358 -0.00200 0.01251 0.01051 2.61722 R21 2.56702 0.00727 0.00189 0.01430 0.01619 2.58321 R22 2.05018 0.00079 0.00002 0.00189 0.00191 2.05209 R23 2.67146 0.00306 0.00188 0.00338 0.00526 2.67672 R24 2.06325 0.00007 -0.00041 0.00119 0.00079 2.06403 R25 2.07548 0.00007 -0.00045 0.00129 0.00083 2.07631 R26 2.07547 0.00007 -0.00044 0.00126 0.00083 2.07630 R27 2.56302 0.00467 0.00180 0.00843 0.01023 2.57325 R28 2.27572 0.00984 -0.00165 0.01444 0.01279 2.28851 R29 1.83461 0.00576 -0.00242 0.01821 0.01579 1.85040 R30 2.06941 -0.00102 -0.00172 0.00162 -0.00010 2.06931 R31 2.07321 -0.00092 0.00069 -0.00413 -0.00345 2.06976 R32 2.06908 0.00094 0.00028 0.00142 0.00170 2.07078 A1 1.96694 0.01921 0.01580 0.04314 0.05886 2.02581 A2 1.98613 -0.00625 -0.00237 -0.02002 -0.02227 1.96387 A3 1.80458 0.00075 -0.00068 0.02972 0.02825 1.83283 A4 1.99802 -0.01315 -0.01752 -0.01414 -0.03173 1.96630 A5 1.75106 0.00040 0.00333 0.00520 0.00687 1.75792 A6 1.93150 0.00092 0.00358 -0.03990 -0.03639 1.89511 A7 2.19135 0.00715 0.01574 -0.02000 -0.00445 2.18690 A8 2.02827 -0.00334 -0.01015 0.01637 0.00602 2.03429 A9 2.06341 -0.00379 -0.00562 0.00424 -0.00154 2.06187 A10 2.11601 -0.00065 0.00217 -0.00606 -0.00390 2.11210 A11 2.09041 0.00066 0.00233 -0.00543 -0.00311 2.08729 A12 2.07676 -0.00001 -0.00451 0.01154 0.00701 2.08377 A13 2.12540 0.00027 0.00062 -0.00089 -0.00027 2.12513 A14 2.07835 0.00097 -0.00078 0.00716 0.00638 2.08473 A15 2.07943 -0.00124 0.00015 -0.00627 -0.00611 2.07332 A16 2.04900 0.00122 -0.00038 0.00349 0.00310 2.05210 A17 2.15144 -0.00179 -0.00055 -0.00249 -0.00303 2.14841 A18 2.08274 0.00057 0.00092 -0.00099 -0.00007 2.08267 A19 2.07706 0.00128 0.00010 0.00219 0.00227 2.07933 A20 2.06297 0.00013 0.00100 -0.00234 -0.00135 2.06163 A21 2.14315 -0.00141 -0.00111 0.00020 -0.00092 2.14223 A22 2.13540 0.00168 0.00310 -0.00268 0.00043 2.13583 A23 2.09972 -0.00162 -0.00136 -0.00270 -0.00406 2.09566 A24 2.04805 -0.00006 -0.00175 0.00537 0.00361 2.05166 A25 2.12211 0.00008 -0.00159 0.00425 0.00266 2.12477 A26 2.07444 -0.00010 0.00131 -0.00392 -0.00262 2.07182 A27 2.08662 0.00002 0.00027 -0.00027 -0.00002 2.08660 A28 2.09390 -0.00041 -0.00035 0.00031 -0.00003 2.09387 A29 2.08338 0.00092 0.00032 0.00303 0.00335 2.08672 A30 2.10590 -0.00052 0.00003 -0.00334 -0.00331 2.10259 A31 2.09623 -0.00105 0.00224 -0.00905 -0.00680 2.08943 A32 2.16928 -0.00384 -0.00164 -0.00857 -0.01022 2.15907 A33 2.01767 0.00489 -0.00060 0.01762 0.01702 2.03469 A34 2.10840 0.00068 -0.00222 0.00782 0.00560 2.11400 A35 2.09833 -0.00019 0.00055 -0.00159 -0.00104 2.09729 A36 2.07645 -0.00048 0.00168 -0.00624 -0.00456 2.07189 A37 2.08148 -0.00196 -0.00505 0.00753 0.00248 2.08397 A38 1.83663 0.00231 -0.00176 0.01801 0.01623 1.85286 A39 1.95353 -0.00039 -0.00123 0.00101 -0.00024 1.95330 A40 1.95342 -0.00036 -0.00112 0.00092 -0.00022 1.95320 A41 1.90510 -0.00051 0.00147 -0.00588 -0.00443 1.90067 A42 1.90508 -0.00052 0.00145 -0.00589 -0.00446 1.90062 A43 1.90806 -0.00047 0.00119 -0.00773 -0.00654 1.90153 A44 1.91730 -0.00269 -0.01165 0.02286 0.01043 1.92773 A45 2.24362 0.00651 0.01116 -0.00738 0.00301 2.24663 A46 2.11865 -0.00370 0.00071 -0.00990 -0.00997 2.10868 A47 1.81813 0.00596 0.00006 0.02955 0.02961 1.84774 A48 1.97097 -0.00519 0.00575 -0.04463 -0.03937 1.93160 A49 1.98226 -0.00371 0.00080 -0.02336 -0.02288 1.95938 A50 1.98740 -0.00488 0.00028 -0.02947 -0.02959 1.95781 A51 1.84826 0.00508 -0.00329 0.03812 0.03447 1.88273 A52 1.83439 0.00552 -0.00315 0.03946 0.03578 1.87017 A53 1.82605 0.00503 -0.00143 0.03314 0.03148 1.85753 D1 -0.23143 0.00266 0.00887 -0.19516 -0.18591 -0.41733 D2 2.89084 0.00364 0.00782 -0.15714 -0.14889 2.74195 D3 2.08076 -0.00379 -0.00406 -0.19295 -0.19687 1.88388 D4 -1.08016 -0.00282 -0.00510 -0.15493 -0.15986 -1.24001 D5 -2.10626 -0.00550 -0.00141 -0.23280 -0.23480 -2.34106 D6 1.01601 -0.00452 -0.00246 -0.19479 -0.19778 0.81823 D7 3.08615 -0.00500 -0.01338 -0.03531 -0.04873 3.03742 D8 -0.14695 -0.00379 -0.01036 0.03509 0.02479 -0.12215 D9 0.77982 -0.00204 -0.00745 -0.03490 -0.04248 0.73733 D10 -2.45328 -0.00083 -0.00443 0.03550 0.03104 -2.42224 D11 -1.28838 0.00259 -0.00591 0.01576 0.00987 -1.27851 D12 1.76170 0.00380 -0.00289 0.08616 0.08339 1.84509 D13 0.29297 -0.00319 -0.00373 0.00495 0.00146 0.29443 D14 2.39788 -0.00317 -0.00306 0.00410 0.00128 2.39915 D15 -1.79743 -0.00297 -0.00415 0.00821 0.00418 -1.79325 D16 2.59011 0.00594 0.00024 0.03478 0.03477 2.62488 D17 -1.58817 0.00596 0.00091 0.03393 0.03458 -1.55359 D18 0.49971 0.00616 -0.00018 0.03804 0.03749 0.53719 D19 -1.73003 -0.00080 -0.00375 0.00696 0.00334 -1.72669 D20 0.37488 -0.00078 -0.00307 0.00611 0.00315 0.37803 D21 2.46276 -0.00058 -0.00416 0.01022 0.00606 2.46881 D22 3.13772 0.00038 -0.00054 0.01681 0.01623 -3.12923 D23 -0.00835 0.00051 -0.00213 0.02961 0.02743 0.01908 D24 0.01580 -0.00062 0.00057 -0.02201 -0.02140 -0.00559 D25 -3.13027 -0.00049 -0.00101 -0.00921 -0.01020 -3.14047 D26 -3.13763 -0.00041 0.00067 -0.01572 -0.01507 3.13049 D27 -0.00335 -0.00049 -0.00008 -0.01785 -0.01795 -0.02130 D28 -0.01387 0.00062 0.00007 0.01908 0.01915 0.00528 D29 3.12040 0.00054 -0.00068 0.01695 0.01627 3.13667 D30 -0.00818 0.00021 -0.00083 0.01111 0.01027 0.00209 D31 3.13598 0.00016 -0.00083 0.00917 0.00833 -3.13888 D32 3.13787 0.00007 0.00068 -0.00155 -0.00088 3.13698 D33 -0.00116 0.00002 0.00069 -0.00349 -0.00282 -0.00399 D34 -0.00171 0.00017 0.00033 0.00319 0.00351 0.00180 D35 3.13723 0.00014 -0.00046 0.00778 0.00729 -3.13866 D36 3.13732 0.00022 0.00032 0.00515 0.00545 -3.14041 D37 -0.00692 0.00019 -0.00047 0.00973 0.00924 0.00231 D38 0.00367 -0.00015 0.00030 -0.00608 -0.00580 -0.00213 D39 3.14072 -0.00004 -0.00064 0.00364 0.00300 -3.13946 D40 -3.13538 -0.00012 0.00107 -0.01047 -0.00943 3.13837 D41 0.00168 -0.00001 0.00012 -0.00075 -0.00063 0.00104 D42 -3.13937 0.00002 0.00070 -0.00452 -0.00381 3.14000 D43 0.00355 -0.00001 0.00076 -0.00567 -0.00491 -0.00136 D44 -0.00048 -0.00001 -0.00011 0.00015 0.00004 -0.00044 D45 -3.14074 -0.00004 -0.00005 -0.00099 -0.00105 3.14139 D46 0.00429 -0.00022 -0.00048 -0.00526 -0.00576 -0.00146 D47 -3.13018 -0.00013 0.00025 -0.00315 -0.00291 -3.13310 D48 -3.13254 -0.00034 0.00049 -0.01545 -0.01498 3.13566 D49 0.01616 -0.00025 0.00122 -0.01335 -0.01214 0.00402 D50 -0.00216 0.00003 -0.00002 0.00078 0.00077 -0.00140 D51 -3.13716 -0.00012 0.00085 -0.00955 -0.00869 3.13734 D52 3.13471 0.00015 -0.00099 0.01091 0.00991 -3.13856 D53 -0.00028 0.00000 -0.00012 0.00057 0.00046 0.00017 D54 0.00141 -0.00002 -0.00009 -0.00021 -0.00030 0.00111 D55 -3.14067 -0.00001 -0.00002 -0.00031 -0.00033 -3.14100 D56 3.13635 0.00012 -0.00096 0.01018 0.00922 -3.13761 D57 -0.00572 0.00013 -0.00089 0.01008 0.00919 0.00347 D58 -0.00014 0.00000 0.00010 -0.00041 -0.00031 -0.00045 D59 -3.14110 0.00000 -0.00004 0.00025 0.00021 -3.14090 D60 -3.14124 -0.00001 0.00002 -0.00031 -0.00028 -3.14152 D61 0.00098 -0.00001 -0.00011 0.00035 0.00024 0.00122 D62 -0.00031 0.00001 0.00000 0.00043 0.00044 0.00013 D63 3.13997 0.00004 -0.00006 0.00157 0.00152 3.14148 D64 3.14071 0.00001 0.00013 -0.00018 -0.00006 3.14066 D65 -0.00220 0.00004 0.00007 0.00096 0.00102 -0.00117 D66 0.00065 -0.00001 -0.00008 0.00029 0.00021 0.00086 D67 -3.14034 -0.00001 -0.00021 0.00092 0.00072 -3.13962 D68 3.14133 0.00001 0.00006 0.00033 0.00040 -3.14146 D69 -1.07474 0.00060 0.00013 0.00471 0.00485 -1.06989 D70 1.07430 -0.00058 -0.00004 -0.00398 -0.00403 1.07027 D71 3.07532 0.00108 0.00452 0.01547 0.01983 3.09515 D72 0.01754 -0.00065 0.00119 -0.04900 -0.04765 -0.03010 Item Value Threshold Converged? Maximum Force 0.019208 0.000450 NO RMS Force 0.003584 0.000300 NO Maximum Displacement 0.471258 0.001800 NO RMS Displacement 0.117396 0.001200 NO Predicted change in Energy=-5.005032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121413 -0.092884 0.116733 2 6 0 0.160224 -0.090269 1.655949 3 6 0 1.335696 -0.182904 2.447326 4 6 0 1.266575 -0.186771 3.824134 5 6 0 0.026405 -0.101526 4.510509 6 6 0 -1.166765 -0.012453 3.718054 7 6 0 -1.058098 -0.010708 2.304885 8 1 0 -1.979930 0.066098 1.728473 9 6 0 -2.412374 0.075918 4.392121 10 6 0 -2.493790 0.075963 5.767026 11 6 0 -1.308781 -0.012872 6.549096 12 6 0 -0.077092 -0.099640 5.921745 13 1 0 0.816893 -0.166642 6.534542 14 8 0 -1.300802 -0.020037 7.916031 15 6 0 -2.527641 0.063578 8.619050 16 1 0 -2.271878 0.040450 9.680670 17 1 0 -3.061785 0.998873 8.401943 18 1 0 -3.188060 -0.785072 8.393558 19 1 0 -3.464443 0.144472 6.245415 20 1 0 -3.322655 0.147900 3.800671 21 1 0 2.183393 -0.256206 4.405400 22 1 0 2.301210 -0.245243 1.964220 23 6 0 1.405410 0.360653 -0.591094 24 8 0 1.292194 0.190145 -1.937328 25 1 0 2.122881 0.537689 -2.322010 26 8 0 2.411413 0.830568 -0.107649 27 6 0 -0.434073 -1.394031 -0.451154 28 1 0 -0.970728 -1.954933 0.321174 29 1 0 -1.125334 -1.222000 -1.283129 30 1 0 0.356475 -2.048440 -0.835315 31 1 0 -0.561592 0.727287 -0.152689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539708 0.000000 3 C 2.629496 1.420068 0.000000 4 C 3.881370 2.436053 1.378547 0.000000 5 C 4.394812 2.857718 2.444911 1.420000 0.000000 6 C 3.825622 2.453413 2.811782 2.441882 1.435122 7 C 2.487169 1.382663 2.404202 2.782664 2.459507 8 H 2.653041 2.147084 3.401782 3.872406 3.434123 9 C 4.972677 3.759324 4.230514 3.731794 2.448091 10 C 6.228452 4.896160 5.074681 4.240779 2.821652 11 C 6.589928 5.109487 4.883307 3.753414 2.438528 12 C 5.808410 4.272403 3.751599 2.492590 1.415027 13 H 6.455805 4.923182 4.120044 2.747532 2.173895 14 O 7.928244 6.428698 6.073251 4.833513 3.655913 15 C 8.906816 7.465459 7.285349 6.119639 4.840509 16 H 9.859742 8.386200 8.086145 6.846261 5.659755 17 H 8.942561 7.554867 7.496126 6.410678 5.088326 18 H 8.940782 7.555735 7.495642 6.409476 5.087051 19 H 7.104608 5.852907 6.129763 5.324928 3.905948 20 H 5.048860 4.097195 4.862223 4.601477 3.432534 21 H 4.761418 3.417636 2.134952 1.087772 2.165080 22 H 2.861457 2.168611 1.081432 2.129124 3.417453 23 C 1.534719 2.608260 3.087443 4.451200 5.304867 24 O 2.381176 3.777780 4.400709 5.773834 6.577377 25 H 3.217291 4.480012 4.887277 6.247654 7.175453 26 O 2.479357 3.004342 2.951641 4.219543 5.280572 27 C 1.524481 2.548110 3.605564 4.756865 5.147884 28 H 2.168363 2.556883 3.602805 4.516930 4.688275 29 H 2.188354 3.401713 4.588320 5.733852 6.012338 30 H 2.187658 3.174797 3.900619 5.099466 5.698882 31 H 1.100801 2.112010 3.344880 4.471332 4.772639 6 7 8 9 10 6 C 0.000000 7 C 1.417342 0.000000 8 H 2.150776 1.089919 0.000000 9 C 1.419055 2.489603 2.698541 0.000000 10 C 2.442765 3.749020 4.071125 1.377314 0.000000 11 C 2.834602 4.251608 4.867759 2.424529 1.422592 12 C 2.459928 3.748594 4.607797 2.797162 2.428004 13 H 3.448374 4.629245 5.565490 3.882908 3.407134 14 O 4.200123 5.616400 6.225311 3.696314 2.459808 15 C 5.086996 6.483345 6.912311 4.228519 2.852252 16 H 6.064393 7.475164 7.957595 5.290533 3.920091 17 H 5.152932 6.496779 6.824638 4.165604 2.849065 18 H 5.151982 6.496793 6.826963 4.165872 2.849923 19 H 3.419284 4.619779 4.755280 2.132193 1.084304 20 H 2.163423 2.718594 2.470548 1.087937 2.135122 21 H 3.428618 3.870361 4.960148 4.607772 4.882664 22 H 3.893197 3.384673 4.298915 5.311848 6.128339 23 C 5.032300 3.820140 4.114326 6.284026 7.463947 24 O 6.170159 4.853924 4.915311 7.334766 8.585091 25 H 6.899768 5.641589 5.784624 8.115499 9.325200 26 O 5.305662 4.308778 4.820752 6.639755 7.690400 27 C 4.452851 3.146226 3.045066 5.434311 6.713351 28 H 3.917965 2.778984 2.661493 4.772349 6.008458 29 H 5.145537 3.787557 3.385155 5.962342 7.298087 30 H 5.215234 4.001777 4.062396 6.285341 7.498533 31 H 3.986991 2.613584 2.446962 4.950250 6.261041 11 12 13 14 15 11 C 0.000000 12 C 1.384976 0.000000 13 H 2.131279 1.085918 0.000000 14 O 1.366977 2.341149 2.532714 0.000000 15 C 2.403368 3.647916 3.947669 1.416461 0.000000 16 H 3.276760 4.355023 4.413787 2.015093 1.092239 17 H 2.744029 4.033176 4.459794 2.091734 1.098737 18 H 2.744089 4.032096 4.458480 2.091662 1.098729 19 H 2.182626 3.411525 4.302351 2.738496 2.553093 20 H 3.411067 3.885089 4.970800 4.588276 4.884254 21 H 4.104866 2.726464 2.531519 4.951759 6.328582 22 H 5.840130 4.619473 4.805957 6.960551 8.227998 23 C 7.647788 6.695278 7.169315 8.935305 10.019177 24 O 8.878382 7.982728 8.492690 10.191000 11.226944 25 H 9.527641 8.556025 8.979989 10.809724 11.897854 26 O 7.672254 6.588743 6.903305 8.881638 10.056730 27 C 7.188616 6.512812 7.202177 8.523430 9.422115 28 H 6.532449 5.967169 6.708169 7.844401 8.680618 29 H 7.927130 7.366730 8.124162 9.279011 10.083270 30 H 7.838758 7.045826 7.620232 9.134935 10.107609 31 H 6.783807 6.149577 6.886101 8.136901 9.013837 16 17 18 19 20 16 H 0.000000 17 H 1.782601 0.000000 18 H 1.782563 1.788427 0.000000 19 H 3.637857 2.354304 2.356895 0.000000 20 H 5.974116 4.686568 4.688621 2.448855 0.000000 21 H 6.911289 6.712636 6.711007 5.953507 5.553879 22 H 8.974317 8.470763 8.471121 7.191889 5.929164 23 C 10.914857 10.061703 10.155620 8.396431 6.456583 24 O 12.153308 11.247742 11.302696 9.464933 7.363644 25 H 12.791617 11.920429 12.032422 10.235897 8.203232 26 O 10.879737 10.119159 10.307032 8.680889 6.972843 27 C 10.396591 9.539821 9.283545 7.509605 5.366514 28 H 9.657883 8.854170 8.452723 6.761860 4.696847 29 H 11.095640 10.123376 9.903738 8.001103 5.705249 30 H 11.038914 10.310070 9.966540 8.339365 6.312866 31 H 10.004587 8.916639 9.067740 7.049961 4.856770 21 22 23 24 25 21 H 0.000000 22 H 2.444046 0.000000 23 C 5.094185 2.774742 0.000000 24 O 6.420565 4.053363 1.361704 0.000000 25 H 6.774362 4.360797 1.882067 0.979187 0.000000 26 O 4.647653 2.337125 1.211025 2.238418 2.252205 27 C 5.633106 3.825639 2.546016 2.774586 3.710749 28 H 5.432777 4.040820 3.440960 3.850066 4.771792 29 H 6.651300 4.820844 3.064045 2.875165 3.837536 30 H 5.832223 3.856281 2.638870 2.664820 3.466773 31 H 5.410949 3.690901 2.048345 2.628684 3.456631 26 27 28 29 30 26 O 0.000000 27 C 3.628171 0.000000 28 H 4.402475 1.095034 0.000000 29 H 4.254806 1.095272 1.770560 0.000000 30 H 3.611226 1.095808 1.762860 1.754793 0.000000 31 H 2.975139 2.146004 2.754314 2.322804 3.002246 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.008251 0.658712 -0.070213 2 6 0 -1.576700 0.099631 0.023543 3 6 0 -1.239161 -1.242921 0.340111 4 6 0 0.077109 -1.645811 0.414314 5 6 0 1.149066 -0.743952 0.182028 6 6 0 0.816604 0.615942 -0.133779 7 6 0 -0.547434 0.994891 -0.202014 8 1 0 -0.770631 2.032061 -0.451780 9 6 0 1.878891 1.526510 -0.370699 10 6 0 3.197623 1.135018 -0.302336 11 6 0 3.523148 -0.213826 0.011386 12 6 0 2.509518 -1.127626 0.247354 13 1 0 2.776496 -2.152954 0.485352 14 8 0 4.803570 -0.684248 0.099983 15 6 0 5.886553 0.199876 -0.127690 16 1 0 6.794927 -0.393798 -0.003620 17 1 0 5.869454 0.616014 -1.144430 18 1 0 5.900087 1.026509 0.595980 19 1 0 3.981406 1.860566 -0.489362 20 1 0 1.637582 2.558873 -0.614835 21 1 0 0.306612 -2.681187 0.656332 22 1 0 -2.025585 -1.963113 0.519992 23 6 0 -4.113935 -0.364251 -0.364106 24 8 0 -5.339157 0.225577 -0.292185 25 1 0 -5.985570 -0.469926 -0.531418 26 8 0 -4.005480 -1.536905 -0.646419 27 6 0 -3.353569 1.578143 1.095739 28 1 0 -2.445188 1.904393 1.612949 29 1 0 -3.895866 2.472995 0.772051 30 1 0 -3.988475 1.082902 1.838993 31 1 0 -3.023482 1.249270 -0.999069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585444 0.1883282 0.1742289 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1116.1398319225 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.73D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014530 -0.000174 -0.000075 Ang= -1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.599408276 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0094 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 0.008477289 0.018547717 0.009234577 2 6 -0.000798063 0.001969685 -0.004054232 3 6 0.000536055 -0.002260938 0.001215022 4 6 0.001441079 -0.000544929 -0.000514967 5 6 -0.002194365 0.000261015 -0.001256263 6 6 0.000866140 -0.000478723 0.002321452 7 6 -0.001088035 0.001602279 0.001143581 8 1 0.000597808 0.000078259 -0.000378960 9 6 0.000056295 0.000141872 -0.001483708 10 6 0.000796482 -0.000011319 0.001335742 11 6 -0.000480874 -0.000150487 -0.002605842 12 6 -0.000367524 0.000071519 0.001345099 13 1 0.000271536 0.000002117 0.000084515 14 8 0.002049376 -0.000126687 0.000407014 15 6 -0.001999067 0.000173600 -0.000689286 16 1 0.000735313 -0.000044282 -0.000524618 17 1 0.000293540 -0.000060810 -0.000209034 18 1 0.000267826 0.000004168 -0.000180247 19 1 0.000083758 0.000028222 0.000005009 20 1 -0.000085239 -0.000142295 0.000226904 21 1 -0.000200404 -0.000034203 0.000094984 22 1 0.000584071 0.000789117 -0.000755548 23 6 0.001459934 -0.006710573 -0.000703528 24 8 -0.000711530 0.001796509 -0.000640895 25 1 -0.002382151 -0.001438492 0.002084259 26 8 -0.001895023 0.001502629 0.002431905 27 6 -0.004470098 -0.015702887 -0.008391431 28 1 -0.000270553 0.001980101 -0.000981850 29 1 0.001472852 0.000916953 -0.000076659 30 1 0.000366864 0.000147046 0.001758473 31 1 -0.003413294 -0.002306183 -0.000241467 ------------------------------------------------------------------- Cartesian Forces: Max 0.018547717 RMS 0.003305639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014722918 RMS 0.001769140 Search for a local minimum. Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.65D-03 DEPred=-5.01D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 1.9033D+00 1.5239D+00 Trust test= 9.28D-01 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00248 0.00355 0.00369 0.00369 Eigenvalues --- 0.00380 0.01122 0.01511 0.01754 0.01765 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 0.05142 0.05362 0.06505 0.08364 Eigenvalues --- 0.09320 0.09387 0.09533 0.10204 0.13668 Eigenvalues --- 0.15937 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16016 Eigenvalues --- 0.16103 0.16432 0.20470 0.20991 0.22263 Eigenvalues --- 0.22514 0.23399 0.23631 0.24428 0.24631 Eigenvalues --- 0.24776 0.24891 0.25098 0.27021 0.27466 Eigenvalues --- 0.29399 0.32280 0.32362 0.33446 0.34300 Eigenvalues --- 0.34774 0.34802 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34843 0.35613 0.36166 0.38203 0.38695 Eigenvalues --- 0.38868 0.40984 0.41123 0.41693 0.41767 Eigenvalues --- 0.41790 0.41790 0.41935 0.42629 0.54839 Eigenvalues --- 0.71787 0.77010 RFO step: Lambda=-4.13306387D-03 EMin= 2.24999850D-03 Quartic linear search produced a step of 0.26318. Iteration 1 RMS(Cart)= 0.12506964 RMS(Int)= 0.00739666 Iteration 2 RMS(Cart)= 0.01644474 RMS(Int)= 0.00114430 Iteration 3 RMS(Cart)= 0.00015593 RMS(Int)= 0.00114065 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00114065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90963 -0.00444 -0.00601 -0.03267 -0.03868 2.87095 R2 2.90020 -0.00584 -0.00473 -0.02660 -0.03133 2.86887 R3 2.88085 0.01472 0.00783 0.03787 0.04570 2.92655 R4 2.08021 0.00046 0.00110 0.00348 0.00457 2.08479 R5 2.68354 0.00081 0.00490 0.00769 0.01267 2.69621 R6 2.61285 -0.00002 0.00102 -0.00184 -0.00074 2.61212 R7 2.60508 -0.00167 0.00297 -0.00170 0.00128 2.60636 R8 2.04361 0.00081 -0.00370 -0.00225 -0.00596 2.03766 R9 2.68341 0.00006 0.00003 0.00065 0.00060 2.68401 R10 2.05559 -0.00012 0.00041 0.00022 0.00063 2.05622 R11 2.71199 -0.00067 -0.00017 -0.00092 -0.00118 2.71081 R12 2.67401 -0.00096 -0.00068 -0.00380 -0.00448 2.66953 R13 2.67839 -0.00008 0.00093 0.00109 0.00201 2.68040 R14 2.68163 -0.00098 -0.00024 -0.00294 -0.00319 2.67844 R15 2.05965 -0.00030 0.00054 0.00044 0.00098 2.06063 R16 2.60275 -0.00019 0.00246 0.00197 0.00443 2.60718 R17 2.05590 -0.00006 0.00044 0.00043 0.00087 2.05678 R18 2.68831 -0.00124 -0.00004 -0.00281 -0.00286 2.68545 R19 2.04904 -0.00007 0.00097 0.00092 0.00189 2.05093 R20 2.61722 -0.00226 0.00276 -0.00183 0.00094 2.61816 R21 2.58321 -0.00119 0.00426 -0.00038 0.00388 2.58710 R22 2.05209 0.00027 0.00050 0.00141 0.00191 2.05400 R23 2.67672 -0.00017 0.00139 -0.00044 0.00094 2.67767 R24 2.06403 -0.00034 0.00021 -0.00052 -0.00031 2.06372 R25 2.07631 -0.00015 0.00022 0.00015 0.00037 2.07668 R26 2.07630 -0.00012 0.00022 0.00022 0.00044 2.07674 R27 2.57325 -0.00122 0.00269 -0.00273 -0.00003 2.57321 R28 2.28851 -0.00002 0.00336 0.00295 0.00631 2.29482 R29 1.85040 -0.00335 0.00416 -0.00273 0.00143 1.85182 R30 2.06931 -0.00158 -0.00003 -0.00319 -0.00322 2.06610 R31 2.06976 -0.00073 -0.00091 -0.00373 -0.00464 2.06512 R32 2.07078 -0.00044 0.00045 -0.00089 -0.00044 2.07033 A1 2.02581 -0.00276 0.01549 -0.00143 0.01330 2.03911 A2 1.96387 0.00402 -0.00586 -0.00102 -0.00662 1.95725 A3 1.83283 0.00058 0.00744 0.03164 0.03820 1.87103 A4 1.96630 -0.00269 -0.00835 -0.02255 -0.03088 1.93541 A5 1.75792 0.00261 0.00181 0.02866 0.02878 1.78670 A6 1.89511 -0.00171 -0.00958 -0.03013 -0.03940 1.85571 A7 2.18690 -0.00500 -0.00117 -0.02527 -0.02714 2.15976 A8 2.03429 0.00415 0.00159 0.01881 0.01954 2.05383 A9 2.06187 0.00085 -0.00041 0.00563 0.00483 2.06670 A10 2.11210 0.00005 -0.00103 -0.00169 -0.00258 2.10953 A11 2.08729 -0.00048 -0.00082 -0.00452 -0.00547 2.08183 A12 2.08377 0.00043 0.00184 0.00614 0.00783 2.09160 A13 2.12513 -0.00091 -0.00007 -0.00482 -0.00487 2.12026 A14 2.08473 0.00065 0.00168 0.00625 0.00792 2.09266 A15 2.07332 0.00026 -0.00161 -0.00144 -0.00306 2.07027 A16 2.05210 0.00123 0.00082 0.00615 0.00689 2.05899 A17 2.14841 -0.00146 -0.00080 -0.00685 -0.00760 2.14081 A18 2.08267 0.00023 -0.00002 0.00070 0.00071 2.08339 A19 2.07933 -0.00010 0.00060 0.00025 0.00084 2.08017 A20 2.06163 0.00061 -0.00036 0.00198 0.00162 2.06324 A21 2.14223 -0.00051 -0.00024 -0.00224 -0.00248 2.13974 A22 2.13583 -0.00112 0.00011 -0.00556 -0.00528 2.13055 A23 2.09566 -0.00010 -0.00107 -0.00388 -0.00506 2.09060 A24 2.05166 0.00122 0.00095 0.00954 0.01038 2.06203 A25 2.12477 -0.00105 0.00070 -0.00268 -0.00199 2.12278 A26 2.07182 0.00076 -0.00069 0.00225 0.00156 2.07337 A27 2.08660 0.00029 -0.00001 0.00043 0.00042 2.08702 A28 2.09387 -0.00023 -0.00001 -0.00055 -0.00056 2.09331 A29 2.08672 0.00016 0.00088 0.00159 0.00247 2.08920 A30 2.10259 0.00008 -0.00087 -0.00104 -0.00191 2.10068 A31 2.08943 0.00148 -0.00179 0.00270 0.00091 2.09033 A32 2.15907 -0.00084 -0.00269 -0.00597 -0.00865 2.15041 A33 2.03469 -0.00064 0.00448 0.00327 0.00775 2.04244 A34 2.11400 -0.00104 0.00147 -0.00215 -0.00069 2.11332 A35 2.09729 0.00044 -0.00027 0.00139 0.00112 2.09841 A36 2.07189 0.00060 -0.00120 0.00076 -0.00044 2.07145 A37 2.08397 -0.00365 0.00065 -0.01179 -0.01114 2.07283 A38 1.85286 -0.00114 0.00427 -0.00060 0.00367 1.85653 A39 1.95330 -0.00021 -0.00006 -0.00108 -0.00115 1.95215 A40 1.95320 -0.00015 -0.00006 -0.00078 -0.00084 1.95236 A41 1.90067 0.00058 -0.00117 0.00152 0.00034 1.90101 A42 1.90062 0.00057 -0.00117 0.00146 0.00028 1.90089 A43 1.90153 0.00037 -0.00172 -0.00037 -0.00210 1.89943 A44 1.92773 -0.00179 0.00275 0.00198 -0.00316 1.92458 A45 2.24663 -0.00240 0.00079 -0.01279 -0.01969 2.22694 A46 2.10868 0.00417 -0.00262 0.00695 -0.00385 2.10483 A47 1.84774 -0.00148 0.00779 0.00304 0.01083 1.85858 A48 1.93160 -0.00062 -0.01036 -0.02168 -0.03255 1.89905 A49 1.95938 -0.00120 -0.00602 -0.01497 -0.02135 1.93803 A50 1.95781 -0.00069 -0.00779 -0.01167 -0.01981 1.93800 A51 1.88273 0.00086 0.00907 0.01721 0.02579 1.90851 A52 1.87017 0.00073 0.00942 0.01731 0.02624 1.89641 A53 1.85753 0.00111 0.00828 0.01764 0.02572 1.88325 D1 -0.41733 0.00054 -0.04893 -0.14911 -0.19749 -0.61482 D2 2.74195 0.00096 -0.03918 -0.09308 -0.13194 2.61001 D3 1.88388 -0.00208 -0.05181 -0.18524 -0.23696 1.64692 D4 -1.24001 -0.00166 -0.04207 -0.12921 -0.17142 -1.41143 D5 -2.34106 -0.00168 -0.06179 -0.20266 -0.26475 -2.60581 D6 0.81823 -0.00126 -0.05205 -0.14663 -0.19920 0.61903 D7 3.03742 0.00059 -0.01282 0.09016 0.07624 3.11367 D8 -0.12215 -0.00099 0.00653 -0.16167 -0.15472 -0.27687 D9 0.73733 0.00009 -0.01118 0.11631 0.10429 0.84162 D10 -2.42224 -0.00148 0.00817 -0.13552 -0.12667 -2.54892 D11 -1.27851 0.00173 0.00260 0.14459 0.14684 -1.13167 D12 1.84509 0.00016 0.02195 -0.10724 -0.08412 1.76097 D13 0.29443 0.00249 0.00039 0.03656 0.03681 0.33124 D14 2.39915 0.00234 0.00034 0.03320 0.03348 2.43263 D15 -1.79325 0.00245 0.00110 0.03718 0.03807 -1.75519 D16 2.62488 -0.00022 0.00915 0.01166 0.02073 2.64561 D17 -1.55359 -0.00037 0.00910 0.00830 0.01740 -1.53619 D18 0.53719 -0.00026 0.00987 0.01228 0.02199 0.55918 D19 -1.72669 0.00054 0.00088 0.01715 0.01825 -1.70843 D20 0.37803 0.00039 0.00083 0.01379 0.01492 0.39296 D21 2.46881 0.00050 0.00159 0.01777 0.01951 2.48833 D22 -3.12923 0.00057 0.00427 0.04795 0.05145 -3.07778 D23 0.01908 0.00073 0.00722 0.06128 0.06783 0.08691 D24 -0.00559 0.00018 -0.00563 -0.00876 -0.01441 -0.02000 D25 -3.14047 0.00033 -0.00268 0.00456 0.00197 -3.13850 D26 3.13049 -0.00065 -0.00397 -0.04699 -0.05193 3.07856 D27 -0.02130 -0.00043 -0.00472 -0.03456 -0.04014 -0.06144 D28 0.00528 -0.00020 0.00504 0.00521 0.01038 0.01566 D29 3.13667 0.00003 0.00428 0.01764 0.02217 -3.12434 D30 0.00209 -0.00008 0.00270 0.00527 0.00785 0.00994 D31 -3.13888 -0.00002 0.00219 0.00531 0.00753 -3.13134 D32 3.13698 -0.00024 -0.00023 -0.00807 -0.00867 3.12831 D33 -0.00399 -0.00018 -0.00074 -0.00803 -0.00899 -0.01297 D34 0.00180 -0.00001 0.00092 0.00185 0.00283 0.00463 D35 -3.13866 0.00000 0.00192 0.00023 0.00221 -3.13645 D36 -3.14041 -0.00006 0.00143 0.00181 0.00315 -3.13726 D37 0.00231 -0.00006 0.00243 0.00019 0.00252 0.00483 D38 -0.00213 -0.00001 -0.00153 -0.00530 -0.00680 -0.00893 D39 -3.13946 -0.00001 0.00079 -0.00368 -0.00296 3.14076 D40 3.13837 -0.00002 -0.00248 -0.00375 -0.00620 3.13217 D41 0.00104 -0.00002 -0.00017 -0.00213 -0.00236 -0.00132 D42 3.14000 0.00002 -0.00100 0.00327 0.00230 -3.14089 D43 -0.00136 0.00002 -0.00129 0.00221 0.00094 -0.00042 D44 -0.00044 0.00003 0.00001 0.00162 0.00165 0.00121 D45 3.14139 0.00003 -0.00028 0.00056 0.00030 -3.14149 D46 -0.00146 0.00011 -0.00152 0.00178 0.00010 -0.00137 D47 -3.13310 -0.00010 -0.00077 -0.01029 -0.01142 3.13866 D48 3.13566 0.00012 -0.00394 0.00009 -0.00391 3.13175 D49 0.00402 -0.00009 -0.00320 -0.01197 -0.01542 -0.01140 D50 -0.00140 0.00002 0.00020 0.00213 0.00239 0.00099 D51 3.13734 0.00007 -0.00229 0.00218 -0.00005 3.13729 D52 -3.13856 0.00002 0.00261 0.00380 0.00635 -3.13221 D53 0.00017 0.00006 0.00012 0.00386 0.00391 0.00409 D54 0.00111 -0.00002 -0.00008 -0.00152 -0.00162 -0.00051 D55 -3.14100 -0.00001 -0.00009 -0.00114 -0.00124 3.14094 D56 -3.13761 -0.00007 0.00243 -0.00158 0.00084 -3.13677 D57 0.00347 -0.00006 0.00242 -0.00120 0.00122 0.00468 D58 -0.00045 0.00002 -0.00008 0.00090 0.00081 0.00036 D59 -3.14090 -0.00003 0.00005 -0.00154 -0.00147 3.14082 D60 -3.14152 0.00001 -0.00007 0.00052 0.00043 -3.14109 D61 0.00122 -0.00004 0.00006 -0.00192 -0.00185 -0.00063 D62 0.00013 -0.00003 0.00011 -0.00097 -0.00085 -0.00072 D63 3.14148 -0.00002 0.00040 0.00007 0.00049 -3.14121 D64 3.14066 0.00002 -0.00001 0.00129 0.00128 -3.14125 D65 -0.00117 0.00002 0.00027 0.00233 0.00262 0.00144 D66 0.00086 0.00001 0.00005 -0.00151 -0.00146 -0.00061 D67 -3.13962 -0.00005 0.00019 -0.00388 -0.00368 3.13988 D68 -3.14146 0.00002 0.00010 0.00251 0.00262 -3.13884 D69 -1.06989 -0.00009 0.00128 0.00339 0.00467 -1.06522 D70 1.07027 0.00012 -0.00106 0.00154 0.00048 1.07075 D71 3.09515 -0.00033 0.00522 -0.05089 -0.04627 3.04888 D72 -0.03010 0.00118 -0.01254 0.17812 0.16618 0.13608 Item Value Threshold Converged? Maximum Force 0.014723 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.561404 0.001800 NO RMS Displacement 0.133682 0.001200 NO Predicted change in Energy=-2.666139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112087 -0.115535 0.130122 2 6 0 0.130892 -0.082814 1.648894 3 6 0 1.306241 -0.286986 2.431553 4 6 0 1.242490 -0.318852 3.808934 5 6 0 0.010522 -0.162686 4.498252 6 6 0 -1.178181 0.025109 3.717548 7 6 0 -1.078569 0.058530 2.303038 8 1 0 -1.993138 0.199382 1.726165 9 6 0 -2.410609 0.180466 4.400133 10 6 0 -2.482832 0.155475 5.777675 11 6 0 -1.302204 -0.030254 6.546500 12 6 0 -0.082602 -0.185113 5.907656 13 1 0 0.809144 -0.326393 6.512833 14 8 0 -1.296368 -0.065101 7.915077 15 6 0 -2.523282 0.091621 8.606377 16 1 0 -2.286279 0.034476 9.670889 17 1 0 -2.989429 1.064481 8.396838 18 1 0 -3.238012 -0.705147 8.357298 19 1 0 -3.443180 0.278212 6.268138 20 1 0 -3.317871 0.327606 3.817176 21 1 0 2.150167 -0.466056 4.390676 22 1 0 2.257568 -0.396109 1.935811 23 6 0 1.336301 0.430851 -0.582281 24 8 0 1.192946 0.304904 -1.930530 25 1 0 1.967242 0.748725 -2.335220 26 8 0 2.215062 1.127650 -0.116521 27 6 0 -0.268706 -1.512634 -0.418939 28 1 0 -0.765161 -2.079402 0.373325 29 1 0 -0.939140 -1.427327 -1.277711 30 1 0 0.621271 -2.064999 -0.740054 31 1 0 -0.682008 0.574882 -0.201293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519241 0.000000 3 C 2.598457 1.426775 0.000000 4 C 3.853934 2.440724 1.379224 0.000000 5 C 4.369565 2.853017 2.442455 1.420315 0.000000 6 C 3.814996 2.450438 2.814878 2.446693 1.434496 7 C 2.483853 1.382273 2.413134 2.792393 2.460492 8 H 2.660545 2.144087 3.408816 3.882755 3.439508 9 C 4.968360 3.754711 4.231878 3.734162 2.447296 10 C 6.221086 4.892358 5.074385 4.240160 2.820455 11 C 6.570951 5.103241 4.878800 3.748737 2.436413 12 C 5.781232 4.265337 3.744671 2.485637 1.412655 13 H 6.424123 4.917038 4.111631 2.738416 2.173277 14 O 7.911499 6.426697 6.073866 4.834315 3.659532 15 C 8.878907 7.448599 7.275785 6.112691 4.833376 16 H 9.838745 8.379073 8.088110 6.851246 5.663068 17 H 8.907886 7.522462 7.474214 6.393091 5.069972 18 H 8.902653 7.532562 7.479275 6.396229 5.073409 19 H 7.104238 5.851644 6.131544 5.325380 3.905758 20 H 5.055231 4.094369 4.866219 4.605961 3.432558 21 H 4.735921 3.426618 2.140664 1.088104 2.163720 22 H 2.818213 2.168692 1.078281 2.131886 3.416109 23 C 1.518141 2.587471 3.098287 4.455740 5.284107 24 O 2.364595 3.753739 4.403513 5.773471 6.553320 25 H 3.204132 4.465066 4.922575 6.278186 7.166294 26 O 2.455370 2.987587 3.052839 4.295050 5.274570 27 C 1.548663 2.545584 3.479651 4.645830 5.106770 28 H 2.164599 2.533052 3.426334 4.351277 4.614164 29 H 2.192686 3.393774 4.483386 5.644660 5.988566 30 H 2.194740 3.142706 3.699946 4.912049 5.606394 31 H 1.103222 2.125220 3.409959 4.537000 4.807216 6 7 8 9 10 6 C 0.000000 7 C 1.418407 0.000000 8 H 2.158734 1.090439 0.000000 9 C 1.417370 2.487369 2.706426 0.000000 10 C 2.441973 3.748927 4.081233 1.379661 0.000000 11 C 2.832210 4.250278 4.875013 2.424842 1.421081 12 C 2.457856 3.747610 4.613334 2.797479 2.427756 13 H 3.447700 4.629687 5.571483 3.884227 3.407310 14 O 4.200161 5.617624 6.233624 3.695493 2.454555 15 C 5.070934 6.466867 6.901448 4.208691 2.829712 16 H 6.055595 7.466215 7.951840 5.274243 3.900050 17 H 5.124126 6.465115 6.799917 4.134025 2.818323 18 H 5.128690 6.473057 6.807335 4.138607 2.822308 19 H 3.420495 4.621867 4.768475 2.136633 1.085304 20 H 2.163263 2.716521 2.478646 1.088400 2.137867 21 H 3.431070 3.880485 4.970855 4.606382 4.875936 22 H 3.893119 3.386940 4.297332 5.310102 6.126626 23 C 4.997577 3.780911 4.058037 6.239108 7.423654 24 O 6.131991 4.810777 4.851152 7.285491 8.541082 25 H 6.859542 5.591671 5.699232 8.053166 9.272226 26 O 5.237344 4.224368 4.686802 6.534075 7.599794 27 C 4.505810 3.245550 3.241317 5.538753 6.788443 28 H 3.972831 2.897029 2.920782 4.902009 6.095250 29 H 5.207622 3.879301 3.574964 6.081787 7.393695 30 H 5.241831 4.081574 4.247916 6.376200 7.552930 31 H 3.988202 2.587577 2.361177 4.931201 6.258348 11 12 13 14 15 11 C 0.000000 12 C 1.385471 0.000000 13 H 2.132281 1.086928 0.000000 14 O 1.369033 2.348908 2.543176 0.000000 15 C 2.397703 3.649191 3.957616 1.416960 0.000000 16 H 3.276339 4.366501 4.436799 2.018097 1.092072 17 H 2.732933 4.025811 4.462417 2.091532 1.098934 18 H 2.735292 4.028373 4.463741 2.091698 1.098962 19 H 2.180921 3.411466 4.302056 2.727466 2.519601 20 H 3.411772 3.885866 4.972579 4.586228 4.860402 21 H 4.093454 2.713930 2.514240 4.945783 6.318565 22 H 5.836461 4.614809 4.801242 6.963594 8.221365 23 C 7.615369 6.671730 7.154856 8.909658 9.972105 24 O 8.842971 7.956400 8.475625 10.162163 11.175072 25 H 9.496370 8.545111 8.988055 10.788052 11.845470 26 O 7.622844 6.579766 6.931030 8.846432 9.980692 27 C 7.196034 6.467051 7.114661 8.520989 9.439972 28 H 6.526524 5.889231 6.576097 7.824169 8.694106 29 H 7.956250 7.342088 8.059847 9.300034 10.124817 30 H 7.806011 6.944167 7.460725 9.087806 10.094305 31 H 6.803201 6.185154 6.936521 8.164709 9.011042 16 17 18 19 20 16 H 0.000000 17 H 1.782845 0.000000 18 H 1.782795 1.787439 0.000000 19 H 3.602297 2.314190 2.318120 0.000000 20 H 5.951140 4.650178 4.656787 2.454660 0.000000 21 H 6.914712 6.693827 6.695053 5.946791 5.555020 22 H 8.981279 8.450394 8.457683 7.191820 5.928644 23 C 10.881530 9.986891 10.105984 8.354338 6.405247 24 O 12.114910 11.167978 11.246910 9.418732 7.306443 25 H 12.757322 11.825623 11.980750 10.174076 8.121684 26 O 10.828226 9.978376 10.242108 8.573279 6.835743 27 C 10.405228 9.579237 9.300062 7.615865 5.534308 28 H 9.655412 8.899895 8.470384 6.890497 4.916313 29 H 11.127601 10.198514 9.931756 8.131354 5.890334 30 H 11.011329 10.310848 9.975223 8.433573 6.481493 31 H 10.016272 8.915814 9.023365 7.040285 4.812173 21 22 23 24 25 21 H 0.000000 22 H 2.458208 0.000000 23 C 5.118312 2.805955 0.000000 24 O 6.439588 4.071048 1.361686 0.000000 25 H 6.837166 4.431326 1.889955 0.979943 0.000000 26 O 4.781101 2.556504 1.214365 2.238808 2.264426 27 C 5.484402 3.629537 2.525838 2.779348 3.712862 28 H 5.219304 3.796278 3.410380 3.850564 4.774992 29 H 6.526750 4.648556 3.018953 2.823577 3.781612 30 H 5.587354 3.552874 2.601042 2.713021 3.503318 31 H 5.494628 3.761800 2.058996 2.564878 3.406229 26 27 28 29 30 26 O 0.000000 27 C 3.637534 0.000000 28 H 4.405322 1.093332 0.000000 29 H 4.221997 1.092817 1.783645 0.000000 30 H 3.622425 1.095574 1.778205 1.769345 0.000000 31 H 2.950551 2.139138 2.717043 2.287714 2.992953 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.001699 0.636513 0.016100 2 6 0 -1.579134 0.104028 0.045462 3 6 0 -1.239728 -1.229776 0.421569 4 6 0 0.078025 -1.629435 0.499408 5 6 0 1.143036 -0.731696 0.221722 6 6 0 0.810061 0.616002 -0.139688 7 6 0 -0.554775 0.994489 -0.216164 8 1 0 -0.788563 2.023850 -0.489690 9 6 0 1.868894 1.516539 -0.416891 10 6 0 3.189637 1.123853 -0.346894 11 6 0 3.514160 -0.212580 0.011020 12 6 0 2.500824 -1.115922 0.287882 13 1 0 2.768972 -2.133453 0.560167 14 8 0 4.800083 -0.673825 0.099932 15 6 0 5.865245 0.218461 -0.177612 16 1 0 6.786897 -0.353373 -0.050391 17 1 0 5.821686 0.599642 -1.207398 18 1 0 5.876293 1.070853 0.515946 19 1 0 3.975725 1.839299 -0.566187 20 1 0 1.626882 2.540326 -0.696004 21 1 0 0.318754 -2.653192 0.778587 22 1 0 -2.027787 -1.936768 0.626055 23 6 0 -4.088844 -0.335940 -0.404856 24 8 0 -5.308387 0.267316 -0.350219 25 1 0 -5.953232 -0.375725 -0.712104 26 8 0 -3.951108 -1.401487 -0.970825 27 6 0 -3.383372 1.354866 1.333921 28 1 0 -2.467376 1.624023 1.866725 29 1 0 -3.964820 2.258330 1.134124 30 1 0 -3.984432 0.702990 1.977401 31 1 0 -3.047687 1.400742 -0.778216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6460194 0.1881372 0.1765997 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1117.1727378055 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.76D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.022416 0.000471 -0.000878 Ang= -2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.599426945 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0094 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 -0.001792007 -0.002425818 -0.001716588 2 6 0.002458311 0.000173221 0.002778688 3 6 -0.006254375 0.000954913 0.002381527 4 6 0.002028130 -0.000600391 -0.003536880 5 6 -0.001961376 0.000244914 -0.001237286 6 6 0.000362895 0.000221302 0.001131941 7 6 0.001027319 0.001303361 0.000075631 8 1 0.000697121 0.000368703 0.000501353 9 6 -0.000698208 0.000303372 0.000781097 10 6 0.000087827 -0.000161260 -0.000876800 11 6 -0.001256653 0.000305077 -0.001139194 12 6 -0.000529053 -0.000261480 0.004091035 13 1 -0.000216936 0.000107175 -0.000353336 14 8 0.002163656 -0.000340226 -0.001073725 15 6 -0.002056095 0.000335696 -0.000312643 16 1 0.001100398 -0.000141634 -0.000513175 17 1 0.000460483 -0.000146911 0.000056458 18 1 0.000449892 -0.000001896 0.000066427 19 1 0.000754356 -0.000042603 -0.000962682 20 1 0.000272833 -0.000184917 0.000394668 21 1 -0.000195244 0.000073996 -0.000490998 22 1 0.003807310 0.000049203 -0.001799394 23 6 -0.006224509 0.030556011 -0.002657765 24 8 0.005092416 -0.008396609 -0.002556067 25 1 -0.003341472 -0.000693761 0.003461815 26 8 0.002861177 -0.011962850 0.003188131 27 6 0.000991947 -0.004374568 0.000744455 28 1 -0.001233633 -0.001571941 -0.002874277 29 1 0.000845145 -0.001272377 -0.000873045 30 1 -0.001630904 -0.001814312 0.001266680 31 1 0.001929253 -0.000603392 0.002053949 ------------------------------------------------------------------- Cartesian Forces: Max 0.030556011 RMS 0.003979540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009015095 RMS 0.002071280 Search for a local minimum. Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.87D-05 DEPred=-2.67D-03 R= 7.00D-03 Trust test= 7.00D-03 RLast= 6.34D-01 DXMaxT set to 7.62D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00245 0.00369 0.00369 0.00371 Eigenvalues --- 0.01001 0.01510 0.01658 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01769 Eigenvalues --- 0.02509 0.04825 0.05461 0.06684 0.08472 Eigenvalues --- 0.09459 0.09558 0.09572 0.10182 0.13834 Eigenvalues --- 0.15884 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16018 Eigenvalues --- 0.16103 0.16536 0.20053 0.20843 0.22264 Eigenvalues --- 0.22474 0.23372 0.23599 0.24408 0.24439 Eigenvalues --- 0.24772 0.24864 0.25040 0.26682 0.27559 Eigenvalues --- 0.29029 0.32264 0.32362 0.33242 0.34297 Eigenvalues --- 0.34758 0.34799 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34871 0.35518 0.36083 0.38194 0.38703 Eigenvalues --- 0.38776 0.40836 0.41131 0.41690 0.41743 Eigenvalues --- 0.41790 0.41813 0.41939 0.42542 0.51013 Eigenvalues --- 0.69210 0.75851 RFO step: Lambda=-5.53291491D-03 EMin= 1.72792506D-03 Quartic linear search produced a step of -0.49262. Iteration 1 RMS(Cart)= 0.09386951 RMS(Int)= 0.00640064 Iteration 2 RMS(Cart)= 0.01004761 RMS(Int)= 0.00159715 Iteration 3 RMS(Cart)= 0.00007716 RMS(Int)= 0.00159639 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00159639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87095 0.00004 0.01905 -0.06793 -0.04887 2.82208 R2 2.86887 0.00145 0.01543 -0.05442 -0.03899 2.82988 R3 2.92655 0.00902 -0.02251 0.08317 0.06065 2.98720 R4 2.08479 -0.00238 -0.00225 0.00442 0.00217 2.08696 R5 2.69621 -0.00327 -0.00624 0.01362 0.00739 2.70360 R6 2.61212 -0.00103 0.00036 -0.00433 -0.00396 2.60816 R7 2.60636 -0.00394 -0.00063 -0.00646 -0.00708 2.59927 R8 2.03766 0.00418 0.00293 -0.00065 0.00228 2.03994 R9 2.68401 0.00096 -0.00029 0.00244 0.00214 2.68615 R10 2.05622 -0.00044 -0.00031 0.00015 -0.00016 2.05605 R11 2.71081 -0.00083 0.00058 -0.00186 -0.00129 2.70952 R12 2.66953 0.00055 0.00221 -0.00730 -0.00509 2.66444 R13 2.68040 -0.00006 -0.00099 0.00265 0.00165 2.68205 R14 2.67844 -0.00029 0.00157 -0.00607 -0.00450 2.67394 R15 2.06063 -0.00080 -0.00048 0.00013 -0.00036 2.06028 R16 2.60718 -0.00162 -0.00218 0.00288 0.00070 2.60788 R17 2.05678 -0.00046 -0.00043 0.00056 0.00013 2.05691 R18 2.68545 -0.00014 0.00141 -0.00541 -0.00400 2.68145 R19 2.05093 -0.00111 -0.00093 0.00097 0.00004 2.05097 R20 2.61816 -0.00249 -0.00046 -0.00485 -0.00531 2.61285 R21 2.58710 -0.00177 -0.00191 -0.00359 -0.00550 2.58159 R22 2.05400 -0.00039 -0.00094 0.00252 0.00158 2.05557 R23 2.67767 -0.00029 -0.00046 -0.00227 -0.00274 2.67493 R24 2.06372 -0.00026 0.00015 -0.00113 -0.00098 2.06274 R25 2.07668 -0.00033 -0.00018 0.00022 0.00004 2.07672 R26 2.07674 -0.00030 -0.00022 0.00040 0.00018 2.07692 R27 2.57321 -0.00024 0.00002 -0.00667 -0.00665 2.56656 R28 2.29482 -0.00357 -0.00311 0.00636 0.00325 2.29806 R29 1.85182 -0.00438 -0.00070 -0.00886 -0.00956 1.84226 R30 2.06610 -0.00071 0.00158 -0.00731 -0.00572 2.06038 R31 2.06512 0.00007 0.00229 -0.00780 -0.00551 2.05961 R32 2.07033 -0.00078 0.00022 -0.00245 -0.00223 2.06810 A1 2.03911 -0.00714 -0.00655 -0.01120 -0.01782 2.02129 A2 1.95725 0.00265 0.00326 0.00259 0.00526 1.96251 A3 1.87103 0.00099 -0.01882 0.06208 0.04362 1.91465 A4 1.93541 0.00356 0.01521 -0.04287 -0.02798 1.90743 A5 1.78670 0.00037 -0.01418 0.04968 0.03566 1.82236 A6 1.85571 -0.00022 0.01941 -0.05553 -0.03606 1.81965 A7 2.15976 -0.00551 0.01337 -0.06189 -0.04844 2.11132 A8 2.05383 0.00474 -0.00962 0.04532 0.03561 2.08944 A9 2.06670 0.00080 -0.00238 0.01109 0.00872 2.07543 A10 2.10953 0.00090 0.00127 -0.00220 -0.00091 2.10861 A11 2.08183 -0.00033 0.00269 -0.00973 -0.00705 2.07478 A12 2.09160 -0.00057 -0.00386 0.01151 0.00763 2.09923 A13 2.12026 -0.00042 0.00240 -0.00982 -0.00742 2.11285 A14 2.09266 -0.00010 -0.00390 0.01238 0.00847 2.10112 A15 2.07027 0.00053 0.00151 -0.00256 -0.00106 2.06921 A16 2.05899 0.00005 -0.00339 0.01205 0.00865 2.06764 A17 2.14081 -0.00010 0.00374 -0.01346 -0.00971 2.13110 A18 2.08339 0.00005 -0.00035 0.00141 0.00106 2.08445 A19 2.08017 -0.00069 -0.00042 -0.00015 -0.00057 2.07960 A20 2.06324 0.00031 -0.00080 0.00378 0.00298 2.06623 A21 2.13974 0.00039 0.00122 -0.00364 -0.00241 2.13733 A22 2.13055 -0.00063 0.00260 -0.01104 -0.00844 2.12211 A23 2.09060 0.00039 0.00249 -0.00716 -0.00469 2.08591 A24 2.06203 0.00024 -0.00511 0.01818 0.01303 2.07507 A25 2.12278 -0.00052 0.00098 -0.00525 -0.00427 2.11851 A26 2.07337 0.00044 -0.00077 0.00453 0.00376 2.07714 A27 2.08702 0.00008 -0.00021 0.00072 0.00052 2.08753 A28 2.09331 0.00003 0.00028 -0.00108 -0.00080 2.09251 A29 2.08920 -0.00055 -0.00122 0.00216 0.00094 2.09014 A30 2.10068 0.00052 0.00094 -0.00108 -0.00014 2.10054 A31 2.09033 0.00099 -0.00045 0.00561 0.00516 2.09549 A32 2.15041 0.00250 0.00426 -0.00818 -0.00392 2.14649 A33 2.04244 -0.00349 -0.00382 0.00257 -0.00124 2.04120 A34 2.11332 -0.00086 0.00034 -0.00448 -0.00414 2.10918 A35 2.09841 0.00026 -0.00055 0.00282 0.00226 2.10068 A36 2.07145 0.00060 0.00022 0.00166 0.00187 2.07333 A37 2.07283 0.00046 0.00549 -0.02151 -0.01603 2.05680 A38 1.85653 -0.00186 -0.00181 -0.00439 -0.00620 1.85033 A39 1.95215 0.00002 0.00056 -0.00135 -0.00079 1.95136 A40 1.95236 0.00006 0.00042 -0.00066 -0.00025 1.95211 A41 1.90101 0.00059 -0.00017 0.00318 0.00301 1.90402 A42 1.90089 0.00058 -0.00014 0.00306 0.00292 1.90381 A43 1.89943 0.00060 0.00103 0.00036 0.00139 1.90082 A44 1.92458 0.00029 0.00156 0.01918 0.00977 1.93435 A45 2.22694 -0.00185 0.00970 -0.01204 -0.01312 2.21382 A46 2.10483 0.00379 0.00190 0.03723 0.02799 2.13282 A47 1.85858 -0.00342 -0.00534 -0.00151 -0.00685 1.85173 A48 1.89905 0.00383 0.01603 -0.03896 -0.02298 1.87607 A49 1.93803 0.00070 0.01052 -0.03161 -0.02116 1.91687 A50 1.93800 0.00196 0.00976 -0.02368 -0.01394 1.92406 A51 1.90851 -0.00237 -0.01270 0.03154 0.01873 1.92725 A52 1.89641 -0.00275 -0.01293 0.03135 0.01842 1.91484 A53 1.88325 -0.00156 -0.01267 0.03418 0.02147 1.90472 D1 -0.61482 -0.00164 0.09729 -0.16207 -0.06482 -0.67964 D2 2.61001 -0.00217 0.06500 -0.08460 -0.01975 2.59026 D3 1.64692 -0.00054 0.11673 -0.23298 -0.11629 1.53063 D4 -1.41143 -0.00107 0.08444 -0.15551 -0.07123 -1.48266 D5 -2.60581 0.00124 0.13042 -0.26107 -0.13040 -2.73620 D6 0.61903 0.00071 0.09813 -0.18360 -0.08534 0.53369 D7 3.11367 -0.00437 -0.03756 -0.17546 -0.21138 2.90229 D8 -0.27687 0.00641 0.07622 0.03279 0.10794 -0.16894 D9 0.84162 -0.00511 -0.05137 -0.12665 -0.17704 0.66458 D10 -2.54892 0.00566 0.06240 0.08161 0.14227 -2.40665 D11 -1.13167 -0.00648 -0.07234 -0.07124 -0.14212 -1.27380 D12 1.76097 0.00430 0.04144 0.13702 0.17719 1.93816 D13 0.33124 0.00330 -0.01813 0.07898 0.06079 0.39203 D14 2.43263 0.00327 -0.01649 0.07325 0.05675 2.48938 D15 -1.75519 0.00307 -0.01875 0.07952 0.06075 -1.69444 D16 2.64561 -0.00111 -0.01021 0.02685 0.01649 2.66210 D17 -1.53619 -0.00114 -0.00857 0.02113 0.01245 -1.52374 D18 0.55918 -0.00134 -0.01083 0.02739 0.01645 0.57563 D19 -1.70843 0.00083 -0.00899 0.03639 0.02752 -1.68092 D20 0.39296 0.00080 -0.00735 0.03066 0.02348 0.41643 D21 2.48833 0.00059 -0.00961 0.03692 0.02747 2.51580 D22 -3.07778 -0.00012 -0.02535 0.07240 0.04649 -3.03129 D23 0.08691 -0.00015 -0.03341 0.09316 0.05929 0.14619 D24 -0.02000 0.00058 0.00710 -0.00412 0.00301 -0.01699 D25 -3.13850 0.00056 -0.00097 0.01664 0.01581 -3.12269 D26 3.07856 -0.00026 0.02558 -0.07620 -0.05125 3.02731 D27 -0.06144 -0.00025 0.01977 -0.05645 -0.03726 -0.09870 D28 0.01566 -0.00044 -0.00511 0.00075 -0.00428 0.01138 D29 -3.12434 -0.00043 -0.01092 0.02049 0.00972 -3.11463 D30 0.00994 -0.00034 -0.00386 0.00270 -0.00123 0.00871 D31 -3.13134 -0.00017 -0.00371 0.00557 0.00191 -3.12944 D32 3.12831 -0.00031 0.00427 -0.01846 -0.01440 3.11391 D33 -0.01297 -0.00014 0.00443 -0.01559 -0.01127 -0.02424 D34 0.00463 -0.00008 -0.00140 0.00176 0.00043 0.00507 D35 -3.13645 0.00003 -0.00109 0.00151 0.00048 -3.13597 D36 -3.13726 -0.00024 -0.00155 -0.00107 -0.00264 -3.13991 D37 0.00483 -0.00014 -0.00124 -0.00132 -0.00260 0.00223 D38 -0.00893 0.00024 0.00335 -0.00495 -0.00157 -0.01050 D39 3.14076 0.00012 0.00146 -0.00333 -0.00192 3.13884 D40 3.13217 0.00014 0.00305 -0.00472 -0.00162 3.13055 D41 -0.00132 0.00001 0.00116 -0.00309 -0.00197 -0.00329 D42 -3.14089 -0.00011 -0.00113 0.00276 0.00165 -3.13924 D43 -0.00042 -0.00005 -0.00046 0.00200 0.00156 0.00115 D44 0.00121 0.00000 -0.00081 0.00250 0.00170 0.00291 D45 -3.14149 0.00006 -0.00015 0.00175 0.00161 -3.13989 D46 -0.00137 0.00003 -0.00005 0.00374 0.00357 0.00221 D47 3.13866 0.00002 0.00563 -0.01572 -0.01035 3.12831 D48 3.13175 0.00016 0.00192 0.00208 0.00396 3.13572 D49 -0.01140 0.00015 0.00760 -0.01738 -0.00996 -0.02136 D50 0.00099 -0.00003 -0.00118 0.00281 0.00167 0.00266 D51 3.13729 0.00009 0.00003 0.00408 0.00414 3.14143 D52 -3.13221 -0.00015 -0.00313 0.00447 0.00130 -3.13091 D53 0.00409 -0.00004 -0.00193 0.00574 0.00377 0.00786 D54 -0.00051 0.00003 0.00080 -0.00183 -0.00105 -0.00156 D55 3.14094 0.00002 0.00061 -0.00141 -0.00081 3.14013 D56 -3.13677 -0.00009 -0.00041 -0.00312 -0.00354 -3.14031 D57 0.00468 -0.00010 -0.00060 -0.00270 -0.00330 0.00139 D58 0.00036 -0.00002 -0.00040 0.00113 0.00072 0.00108 D59 3.14082 -0.00001 0.00073 -0.00260 -0.00187 3.13895 D60 -3.14109 -0.00001 -0.00021 0.00070 0.00048 -3.14062 D61 -0.00063 0.00000 0.00091 -0.00302 -0.00212 -0.00275 D62 -0.00072 0.00000 0.00042 -0.00149 -0.00106 -0.00178 D63 -3.14121 -0.00005 -0.00024 -0.00075 -0.00097 3.14100 D64 -3.14125 0.00000 -0.00063 0.00201 0.00138 -3.13987 D65 0.00144 -0.00006 -0.00129 0.00275 0.00147 0.00291 D66 -0.00061 -0.00004 0.00072 -0.00268 -0.00196 -0.00257 D67 3.13988 -0.00003 0.00181 -0.00630 -0.00448 3.13541 D68 -3.13884 0.00001 -0.00129 0.00283 0.00154 -3.13731 D69 -1.06522 -0.00042 -0.00230 0.00321 0.00092 -1.06431 D70 1.07075 0.00042 -0.00024 0.00221 0.00197 1.07271 D71 3.04888 0.00362 0.02280 0.12187 0.14826 -3.08605 D72 0.13608 -0.00540 -0.08186 -0.06161 -0.14708 -0.01100 Item Value Threshold Converged? Maximum Force 0.009015 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.488879 0.001800 NO RMS Displacement 0.097243 0.001200 NO Predicted change in Energy=-5.081957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050622 -0.060990 0.131877 2 6 0 0.043019 0.005261 1.623765 3 6 0 1.235665 -0.232578 2.377345 4 6 0 1.199942 -0.298529 3.750774 5 6 0 -0.021605 -0.143265 4.460863 6 6 0 -1.224017 0.078544 3.711975 7 6 0 -1.153779 0.148309 2.296150 8 1 0 -2.072443 0.304587 1.730217 9 6 0 -2.439558 0.229487 4.420404 10 6 0 -2.480296 0.169992 5.798548 11 6 0 -1.285739 -0.048459 6.532559 12 6 0 -0.082597 -0.200211 5.868353 13 1 0 0.820506 -0.366162 6.451528 14 8 0 -1.252722 -0.115537 7.896632 15 6 0 -2.472748 0.044998 8.596229 16 1 0 -2.225245 -0.037529 9.656145 17 1 0 -2.924714 1.028904 8.408192 18 1 0 -3.199857 -0.736717 8.335150 19 1 0 -3.427125 0.290638 6.315161 20 1 0 -3.358494 0.398464 3.862045 21 1 0 2.113010 -0.468500 4.317516 22 1 0 2.174075 -0.326754 1.852162 23 6 0 1.263774 0.504462 -0.539734 24 8 0 1.311521 0.131108 -1.844700 25 1 0 2.146174 0.490022 -2.198154 26 8 0 2.152791 1.148972 -0.017132 27 6 0 -0.211627 -1.523141 -0.408624 28 1 0 -0.727835 -2.075300 0.377134 29 1 0 -0.824571 -1.480135 -1.308807 30 1 0 0.736952 -2.015687 -0.643769 31 1 0 -0.788715 0.532708 -0.271445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493378 0.000000 3 C 2.544779 1.430684 0.000000 4 C 3.804442 2.440271 1.375475 0.000000 5 C 4.330371 2.841718 2.435109 1.421447 0.000000 6 C 3.802798 2.443638 2.815682 2.453419 1.433815 7 C 2.485652 1.380177 2.420973 2.802784 2.460247 8 H 2.682488 2.139184 3.413342 3.892930 3.444261 9 C 4.967579 3.746285 4.230231 3.738069 2.446850 10 C 6.210480 4.880887 5.067056 4.237575 2.816503 11 C 6.538712 5.085738 4.863865 3.738914 2.428774 12 C 5.739712 4.251414 3.731756 2.477643 1.409961 13 H 6.373684 4.904053 4.097458 2.728116 2.172920 14 O 7.873570 6.406433 6.055435 4.820496 3.649784 15 C 8.833113 7.412550 7.245957 6.089753 4.810903 16 H 9.792436 8.346615 8.062064 6.831796 5.644303 17 H 8.862160 7.475542 7.434460 6.361321 5.038196 18 H 8.849628 7.490625 7.444693 6.369203 5.046144 19 H 7.102913 5.842306 6.125501 5.322871 3.901828 20 H 5.074182 4.090818 4.869173 4.612756 3.433202 21 H 4.683918 3.430103 2.142348 1.088017 2.164003 22 H 2.745735 2.168824 1.079490 2.134118 3.414675 23 C 1.497510 2.533807 3.008882 4.365470 5.203626 24 O 2.352366 3.695293 4.238360 5.613053 6.450786 25 H 3.181823 4.389228 4.720844 6.075106 7.031560 26 O 2.430088 2.907191 2.912614 4.147324 5.142987 27 C 1.580760 2.555673 3.394383 4.559911 5.064787 28 H 2.173382 2.545002 3.354371 4.272550 4.572566 29 H 2.203521 3.399867 4.403259 5.576218 5.976711 30 H 2.212129 3.115684 3.543350 4.740780 5.489867 31 H 1.104370 2.135838 3.420507 4.563327 4.841502 6 7 8 9 10 6 C 0.000000 7 C 1.419281 0.000000 8 H 2.167553 1.090251 0.000000 9 C 1.414990 2.484406 2.716159 0.000000 10 C 2.437291 3.745251 4.090938 1.380029 0.000000 11 C 2.824117 4.243028 4.879142 2.422756 1.418964 12 C 2.455710 3.745602 4.619359 2.799368 2.427114 13 H 3.447171 4.629216 5.577619 3.886937 3.407219 14 O 4.189254 5.607566 6.234831 3.689414 2.447534 15 C 5.041467 6.437495 6.882568 4.180030 2.800482 16 H 6.029021 7.439899 7.934780 5.246924 3.871585 17 H 5.084291 6.424073 6.770993 4.095961 2.783070 18 H 5.093363 6.437331 6.780894 4.103272 2.788233 19 H 3.416907 4.619612 4.780907 2.137553 1.085325 20 H 2.163530 2.715764 2.491472 1.088467 2.138568 21 H 3.435358 3.890795 4.980944 4.606913 4.868222 22 H 3.894893 3.390785 4.294924 5.309508 6.122408 23 C 4.944445 3.743481 4.040170 6.196228 7.369107 24 O 6.108056 4.819195 4.925580 7.302863 8.532211 25 H 6.815946 5.586164 5.767427 8.056186 9.244127 26 O 5.143431 4.157644 4.649604 6.451887 7.499735 27 C 4.535379 3.316203 3.373109 5.599544 6.822209 28 H 4.000800 2.967910 3.050027 4.958837 6.124066 29 H 5.272313 3.969374 3.738728 6.193130 7.481901 30 H 5.215717 4.111066 4.348814 6.385677 7.525379 31 H 4.032788 2.621751 2.388859 4.983038 6.311721 11 12 13 14 15 11 C 0.000000 12 C 1.382660 0.000000 13 H 2.131612 1.087763 0.000000 14 O 1.366120 2.343134 2.539569 0.000000 15 C 2.382532 3.635141 3.951495 1.415511 0.000000 16 H 3.261837 4.354856 4.433303 2.011908 1.091554 17 H 2.713843 4.004888 4.449878 2.089736 1.098955 18 H 2.717882 4.011264 4.455184 2.090335 1.099058 19 H 2.178941 3.409757 4.300274 2.719202 2.484843 20 H 3.409940 3.887825 4.975350 4.579996 4.829283 21 H 4.078523 2.701438 2.497007 4.925729 6.292872 22 H 5.826996 4.608511 4.794567 6.951486 8.198390 23 C 7.538107 6.585808 7.059194 8.825498 9.881220 24 O 8.772484 7.845032 8.325610 10.076196 11.105904 25 H 9.396454 8.397165 8.792465 10.668828 11.749519 26 O 7.493716 6.438648 6.776000 8.707707 9.838920 27 C 7.176937 6.416170 7.033177 8.487785 9.415896 28 H 6.504506 5.838303 6.497443 7.788390 8.665674 29 H 7.984322 7.328053 8.010619 9.315876 10.156390 30 H 7.711093 6.809945 7.284995 8.972615 9.996307 31 H 6.846842 6.223576 6.971077 8.206887 9.039328 16 17 18 19 20 16 H 0.000000 17 H 1.784354 0.000000 18 H 1.784309 1.788423 0.000000 19 H 3.565723 2.275572 2.277600 0.000000 20 H 5.919960 4.610105 4.617626 2.456444 0.000000 21 H 6.892543 6.659918 6.666324 5.938011 5.558456 22 H 8.963248 8.415283 8.430679 7.188392 5.930842 23 C 10.789947 9.893626 10.011398 8.309022 6.383749 24 O 12.033561 11.129848 11.168483 9.437349 7.378852 25 H 12.645633 11.768554 11.875834 10.177326 8.187537 26 O 10.683973 9.837761 10.097885 8.483522 6.781263 27 C 10.371175 9.571312 9.273703 7.670627 5.642159 28 H 9.617421 8.885958 8.439948 6.938588 5.018414 29 H 11.147788 10.253095 9.959948 8.248262 6.057031 30 H 10.898438 10.228163 9.887124 8.431215 6.550051 31 H 10.047180 8.952362 9.027653 7.099520 4.869037 21 22 23 24 25 21 H 0.000000 22 H 2.470181 0.000000 23 C 5.026006 2.690861 0.000000 24 O 6.242982 3.823667 1.358165 0.000000 25 H 6.585881 4.131944 1.878616 0.974882 0.000000 26 O 4.626767 2.381696 1.216083 2.254726 2.278402 27 C 5.371462 3.497723 2.511011 2.668115 3.579731 28 H 5.116524 3.695159 3.385606 3.736811 4.633888 29 H 6.427154 4.507093 2.981826 2.728768 3.673933 30 H 5.376028 3.338786 2.576726 2.526082 3.268118 31 H 5.520959 3.745197 2.070142 2.654696 3.511069 26 27 28 29 30 26 O 0.000000 27 C 3.589419 0.000000 28 H 4.341587 1.090305 0.000000 29 H 4.176759 1.089899 1.790524 0.000000 30 H 3.523115 1.094393 1.786448 1.779731 0.000000 31 H 3.016109 2.139712 2.688134 2.264718 2.993427 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -2.985163 0.682205 -0.035133 2 6 0 -1.579624 0.177728 -0.047060 3 6 0 -1.275372 -1.163278 0.347899 4 6 0 0.028685 -1.586163 0.459849 5 6 0 1.111095 -0.702971 0.197411 6 6 0 0.814619 0.647428 -0.182528 7 6 0 -0.541050 1.051952 -0.296027 8 1 0 -0.761664 2.083104 -0.572979 9 6 0 1.893438 1.526071 -0.440075 10 6 0 3.203616 1.105529 -0.334916 11 6 0 3.488758 -0.232896 0.040277 12 6 0 2.455746 -1.114801 0.298888 13 1 0 2.697891 -2.136121 0.584370 14 8 0 4.760666 -0.716701 0.160559 15 6 0 5.832675 0.168004 -0.107332 16 1 0 6.745695 -0.411623 0.040713 17 1 0 5.806551 0.539718 -1.141183 18 1 0 5.836393 1.025911 0.579626 19 1 0 4.010826 1.801473 -0.539870 20 1 0 1.680004 2.553447 -0.729393 21 1 0 0.252001 -2.610775 0.749816 22 1 0 -2.087858 -1.851527 0.525322 23 6 0 -4.030597 -0.289625 -0.488068 24 8 0 -5.273090 0.149791 -0.159839 25 1 0 -5.890110 -0.552029 -0.437560 26 8 0 -3.842960 -1.371206 -1.011358 27 6 0 -3.400224 1.279091 1.368524 28 1 0 -2.484248 1.559827 1.889043 29 1 0 -4.038746 2.150694 1.225425 30 1 0 -3.942236 0.529522 1.953388 31 1 0 -3.081043 1.533667 -0.731876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6740471 0.1908503 0.1794523 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1122.9061981944 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.76D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005686 0.001342 0.000584 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.600159318 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017093336 -0.007677931 -0.018680262 2 6 0.005167298 -0.002468874 0.012100664 3 6 -0.006537126 0.001612964 0.003293456 4 6 0.000507559 0.000147913 -0.003169324 5 6 -0.000486507 -0.000075756 -0.000740371 6 6 0.000235403 0.001112418 -0.000637508 7 6 0.002399242 0.000351493 -0.001058212 8 1 0.000276945 0.000432774 0.001245504 9 6 -0.001078430 0.000193874 0.002074366 10 6 -0.001057930 -0.000077168 -0.001920255 11 6 -0.001666357 0.000763802 -0.000636816 12 6 0.000686519 -0.000647987 0.003619640 13 1 -0.000753342 0.000190817 -0.000676201 14 8 0.000975923 -0.000323634 -0.000056340 15 6 -0.001443189 0.000158717 0.002164100 16 1 0.000232980 -0.000046234 0.000114597 17 1 0.000392687 -0.000262416 0.000375933 18 1 0.000467907 0.000102044 0.000360008 19 1 0.000884960 -0.000074173 -0.001460485 20 1 0.000541740 -0.000050503 0.000267755 21 1 -0.000124650 0.000065846 -0.000663304 22 1 0.002444583 -0.001016161 -0.000084864 23 6 0.017758385 0.000133654 0.004379045 24 8 0.001031483 0.004821619 -0.002925601 25 1 0.000070523 0.001631178 -0.000201967 26 8 -0.004924162 0.000713746 -0.007366475 27 6 0.004502380 0.008589318 0.008407504 28 1 -0.002082530 -0.003545144 -0.002285050 29 1 0.000520422 -0.002776842 -0.001851422 30 1 -0.002818900 -0.002778330 0.001018258 31 1 0.000969521 0.000798977 0.004993627 ------------------------------------------------------------------- Cartesian Forces: Max 0.018680262 RMS 0.004270812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016796895 RMS 0.002698166 Search for a local minimum. Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.32D-04 DEPred=-5.08D-03 R= 1.44D-01 Trust test= 1.44D-01 RLast= 5.45D-01 DXMaxT set to 7.62D-01 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00251 0.00369 0.00369 0.00370 Eigenvalues --- 0.01151 0.01513 0.01744 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01775 Eigenvalues --- 0.04253 0.04751 0.05618 0.06439 0.08808 Eigenvalues --- 0.09556 0.09575 0.09711 0.10221 0.14107 Eigenvalues --- 0.15892 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16102 0.16400 0.20153 0.20706 0.22263 Eigenvalues --- 0.22483 0.23389 0.23547 0.24428 0.24740 Eigenvalues --- 0.24771 0.24922 0.25054 0.27369 0.27946 Eigenvalues --- 0.29568 0.32255 0.32374 0.33404 0.34357 Eigenvalues --- 0.34757 0.34794 0.34805 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34821 Eigenvalues --- 0.34847 0.35630 0.35956 0.38233 0.38676 Eigenvalues --- 0.38848 0.40793 0.41111 0.41691 0.41717 Eigenvalues --- 0.41790 0.41796 0.41933 0.42566 0.49766 Eigenvalues --- 0.68983 0.75229 RFO step: Lambda=-3.98486139D-03 EMin= 1.82003643D-03 Quartic linear search produced a step of -0.44564. Iteration 1 RMS(Cart)= 0.12245000 RMS(Int)= 0.00567300 Iteration 2 RMS(Cart)= 0.01072907 RMS(Int)= 0.00086770 Iteration 3 RMS(Cart)= 0.00008409 RMS(Int)= 0.00086593 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00086593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82208 0.01448 0.02178 0.03290 0.05468 2.87676 R2 2.82988 0.01680 0.01737 0.03886 0.05624 2.88612 R3 2.98720 -0.00136 -0.02703 -0.00866 -0.03569 2.95151 R4 2.08696 -0.00213 -0.00097 -0.00687 -0.00784 2.07912 R5 2.70360 -0.00235 -0.00329 -0.00857 -0.01181 2.69179 R6 2.60816 -0.00001 0.00176 -0.00062 0.00121 2.60936 R7 2.59927 -0.00152 0.00316 -0.00653 -0.00338 2.59589 R8 2.03994 0.00226 -0.00102 0.00994 0.00892 2.04886 R9 2.68615 0.00119 -0.00095 0.00225 0.00123 2.68738 R10 2.05605 -0.00046 0.00007 -0.00144 -0.00137 2.05469 R11 2.70952 -0.00158 0.00057 -0.00354 -0.00302 2.70650 R12 2.66444 0.00277 0.00227 0.00474 0.00700 2.67144 R13 2.68205 0.00056 -0.00074 0.00027 -0.00046 2.68160 R14 2.67394 0.00126 0.00200 0.00133 0.00333 2.67728 R15 2.06028 -0.00082 0.00016 -0.00248 -0.00232 2.05795 R16 2.60788 -0.00084 -0.00031 -0.00289 -0.00320 2.60468 R17 2.05691 -0.00060 -0.00006 -0.00173 -0.00178 2.05512 R18 2.68145 0.00141 0.00178 0.00131 0.00309 2.68455 R19 2.05097 -0.00147 -0.00002 -0.00404 -0.00406 2.04691 R20 2.61285 0.00096 0.00237 -0.00216 0.00021 2.61306 R21 2.58159 0.00298 0.00245 0.00528 0.00773 2.58933 R22 2.05557 -0.00102 -0.00070 -0.00217 -0.00287 2.05270 R23 2.67493 0.00180 0.00122 0.00513 0.00635 2.68128 R24 2.06274 0.00016 0.00044 -0.00034 0.00009 2.06283 R25 2.07672 -0.00046 -0.00002 -0.00162 -0.00164 2.07509 R26 2.07692 -0.00047 -0.00008 -0.00159 -0.00167 2.07525 R27 2.56656 0.00127 0.00297 0.00554 0.00851 2.57507 R28 2.29806 -0.00638 -0.00145 -0.00856 -0.01001 2.28805 R29 1.84226 0.00074 0.00426 -0.00404 0.00022 1.84248 R30 2.06038 0.00113 0.00255 0.00090 0.00345 2.06383 R31 2.05961 0.00113 0.00246 0.00224 0.00469 2.06430 R32 2.06810 -0.00141 0.00099 -0.00350 -0.00251 2.06560 A1 2.02129 -0.00125 0.00794 -0.02890 -0.02119 2.00010 A2 1.96251 -0.00354 -0.00235 -0.00423 -0.00595 1.95656 A3 1.91465 -0.00101 -0.01944 -0.01536 -0.03541 1.87924 A4 1.90743 0.00565 0.01247 0.02835 0.04084 1.94827 A5 1.82236 -0.00175 -0.01589 -0.00756 -0.02520 1.79716 A6 1.81965 0.00235 0.01607 0.03353 0.04961 1.86926 A7 2.11132 0.00556 0.02159 0.01053 0.03161 2.14293 A8 2.08944 -0.00279 -0.01587 -0.00117 -0.01760 2.07184 A9 2.07543 -0.00269 -0.00389 -0.00458 -0.00876 2.06666 A10 2.10861 0.00133 0.00041 0.00431 0.00477 2.11339 A11 2.07478 0.00059 0.00314 0.00451 0.00756 2.08233 A12 2.09923 -0.00190 -0.00340 -0.00837 -0.01187 2.08736 A13 2.11285 0.00133 0.00331 0.00137 0.00466 2.11751 A14 2.10112 -0.00117 -0.00377 -0.00425 -0.00801 2.09311 A15 2.06921 -0.00016 0.00047 0.00286 0.00334 2.07255 A16 2.06764 -0.00187 -0.00386 -0.00301 -0.00694 2.06070 A17 2.13110 0.00199 0.00433 0.00268 0.00705 2.13815 A18 2.08445 -0.00012 -0.00047 0.00033 -0.00012 2.08433 A19 2.07960 -0.00047 0.00025 -0.00160 -0.00136 2.07825 A20 2.06623 -0.00035 -0.00133 0.00070 -0.00064 2.06559 A21 2.13733 0.00082 0.00107 0.00095 0.00202 2.13935 A22 2.12211 0.00238 0.00376 0.00389 0.00774 2.12984 A23 2.08591 -0.00023 0.00209 0.00091 0.00291 2.08882 A24 2.07507 -0.00214 -0.00581 -0.00464 -0.01054 2.06452 A25 2.11851 0.00096 0.00190 -0.00046 0.00144 2.11995 A26 2.07714 -0.00053 -0.00168 0.00106 -0.00062 2.07651 A27 2.08753 -0.00043 -0.00023 -0.00058 -0.00082 2.08672 A28 2.09251 0.00022 0.00036 0.00040 0.00076 2.09327 A29 2.09014 -0.00100 -0.00042 -0.00480 -0.00522 2.08492 A30 2.10054 0.00078 0.00006 0.00439 0.00446 2.10499 A31 2.09549 -0.00119 -0.00230 0.00093 -0.00137 2.09412 A32 2.14649 0.00502 0.00175 0.01457 0.01632 2.16281 A33 2.04120 -0.00382 0.00055 -0.01550 -0.01494 2.02625 A34 2.10918 0.00048 0.00184 -0.00190 -0.00007 2.10911 A35 2.10068 -0.00040 -0.00101 -0.00071 -0.00171 2.09897 A36 2.07333 -0.00008 -0.00083 0.00261 0.00178 2.07510 A37 2.05680 0.00739 0.00714 0.01523 0.02238 2.07918 A38 1.85033 -0.00050 0.00276 -0.00852 -0.00576 1.84457 A39 1.95136 0.00015 0.00035 -0.00034 0.00000 1.95136 A40 1.95211 0.00010 0.00011 -0.00043 -0.00032 1.95179 A41 1.90402 -0.00010 -0.00134 0.00164 0.00030 1.90431 A42 1.90381 -0.00008 -0.00130 0.00167 0.00036 1.90417 A43 1.90082 0.00039 -0.00062 0.00573 0.00511 1.90593 A44 1.93435 0.00533 -0.00436 0.00953 0.01115 1.94550 A45 2.21382 0.00236 0.00584 -0.00039 0.01143 2.22525 A46 2.13282 -0.00729 -0.01247 -0.01391 -0.02040 2.11242 A47 1.85173 -0.00088 0.00305 -0.00904 -0.00598 1.84574 A48 1.87607 0.00494 0.01024 0.03270 0.04241 1.91848 A49 1.91687 0.00256 0.00943 0.01328 0.02239 1.93926 A50 1.92406 0.00351 0.00621 0.02197 0.02776 1.95182 A51 1.92725 -0.00376 -0.00835 -0.02372 -0.03247 1.89478 A52 1.91484 -0.00396 -0.00821 -0.02454 -0.03335 1.88149 A53 1.90472 -0.00318 -0.00957 -0.01898 -0.02876 1.87596 D1 -0.67964 -0.00354 0.02888 -0.13495 -0.10570 -0.78534 D2 2.59026 -0.00415 0.00880 -0.17819 -0.16925 2.42101 D3 1.53063 0.00013 0.05182 -0.12400 -0.07206 1.45857 D4 -1.48266 -0.00048 0.03174 -0.16724 -0.13561 -1.61827 D5 -2.73620 0.00029 0.05811 -0.09479 -0.03682 -2.77302 D6 0.53369 -0.00032 0.03803 -0.13803 -0.10037 0.43332 D7 2.90229 0.00463 0.09420 0.02864 0.12210 3.02440 D8 -0.16894 -0.00151 -0.04810 0.10557 0.05735 -0.11158 D9 0.66458 0.00553 0.07890 0.03311 0.11175 0.77633 D10 -2.40665 -0.00061 -0.06340 0.11005 0.04700 -2.35965 D11 -1.27380 0.00138 0.06334 -0.01302 0.05038 -1.22341 D12 1.93816 -0.00477 -0.07896 0.06391 -0.01437 1.92379 D13 0.39203 0.00053 -0.02709 0.01771 -0.00942 0.38261 D14 2.48938 0.00043 -0.02529 0.01630 -0.00903 2.48035 D15 -1.69444 0.00034 -0.02707 0.01514 -0.01213 -1.70657 D16 2.66210 0.00070 -0.00735 -0.00102 -0.00858 2.65351 D17 -1.52374 0.00060 -0.00555 -0.00244 -0.00820 -1.53194 D18 0.57563 0.00051 -0.00733 -0.00359 -0.01129 0.56433 D19 -1.68092 0.00214 -0.01226 0.01784 0.00599 -1.67493 D20 0.41643 0.00204 -0.01046 0.01643 0.00637 0.42281 D21 2.51580 0.00194 -0.01224 0.01527 0.00328 2.51908 D22 -3.03129 -0.00024 -0.02072 -0.01775 -0.03876 -3.07005 D23 0.14619 -0.00067 -0.02642 -0.03194 -0.05868 0.08751 D24 -0.01699 0.00035 -0.00134 0.02538 0.02396 0.00697 D25 -3.12269 -0.00008 -0.00705 0.01119 0.00404 -3.11865 D26 3.02731 0.00109 0.02284 0.02740 0.04973 3.07704 D27 -0.09870 0.00054 0.01660 0.01517 0.03131 -0.06739 D28 0.01138 -0.00011 0.00191 -0.01605 -0.01405 -0.00267 D29 -3.11463 -0.00066 -0.00433 -0.02828 -0.03247 3.13609 D30 0.00871 -0.00024 0.00055 -0.01539 -0.01494 -0.00623 D31 -3.12944 -0.00025 -0.00085 -0.01152 -0.01239 3.14136 D32 3.11391 0.00024 0.00642 -0.00073 0.00544 3.11935 D33 -0.02424 0.00024 0.00502 0.00315 0.00799 -0.01625 D34 0.00507 -0.00005 -0.00019 -0.00377 -0.00397 0.00109 D35 -3.13597 0.00002 -0.00021 -0.00117 -0.00138 -3.13735 D36 -3.13991 -0.00005 0.00118 -0.00759 -0.00652 3.13676 D37 0.00223 0.00002 0.00116 -0.00499 -0.00392 -0.00169 D38 -0.01050 0.00029 0.00070 0.01292 0.01361 0.00311 D39 3.13884 0.00016 0.00086 0.00519 0.00601 -3.13833 D40 3.13055 0.00023 0.00072 0.01039 0.01110 -3.14153 D41 -0.00329 0.00010 0.00088 0.00267 0.00350 0.00021 D42 -3.13924 -0.00014 -0.00074 -0.00443 -0.00516 3.13879 D43 0.00115 -0.00007 -0.00070 -0.00134 -0.00204 -0.00089 D44 0.00291 -0.00007 -0.00076 -0.00180 -0.00253 0.00038 D45 -3.13989 0.00000 -0.00072 0.00129 0.00060 -3.13929 D46 0.00221 -0.00021 -0.00159 -0.00284 -0.00450 -0.00229 D47 3.12831 0.00036 0.00461 0.00936 0.01379 -3.14108 D48 3.13572 -0.00008 -0.00177 0.00521 0.00342 3.13914 D49 -0.02136 0.00049 0.00444 0.01742 0.02171 0.00035 D50 0.00266 -0.00010 -0.00075 -0.00315 -0.00386 -0.00120 D51 3.14143 0.00000 -0.00184 0.00395 0.00213 -3.13962 D52 -3.13091 -0.00023 -0.00058 -0.01113 -0.01173 3.14055 D53 0.00786 -0.00013 -0.00168 -0.00403 -0.00573 0.00212 D54 -0.00156 0.00008 0.00047 0.00267 0.00314 0.00158 D55 3.14013 0.00007 0.00036 0.00218 0.00254 -3.14051 D56 -3.14031 -0.00002 0.00158 -0.00447 -0.00290 3.13998 D57 0.00139 -0.00003 0.00147 -0.00496 -0.00349 -0.00210 D58 0.00108 -0.00005 -0.00032 -0.00169 -0.00203 -0.00095 D59 3.13895 0.00005 0.00083 0.00119 0.00205 3.14100 D60 -3.14062 -0.00004 -0.00021 -0.00120 -0.00143 3.14114 D61 -0.00275 0.00006 0.00094 0.00169 0.00265 -0.00010 D62 -0.00178 0.00005 0.00047 0.00129 0.00175 -0.00003 D63 3.14100 -0.00002 0.00043 -0.00175 -0.00132 3.13967 D64 -3.13987 -0.00006 -0.00061 -0.00149 -0.00208 3.14124 D65 0.00291 -0.00013 -0.00065 -0.00453 -0.00516 -0.00225 D66 -0.00257 -0.00008 0.00088 -0.00548 -0.00460 -0.00717 D67 3.13541 0.00002 0.00200 -0.00264 -0.00064 3.13476 D68 -3.13731 -0.00002 -0.00068 -0.00110 -0.00178 -3.13909 D69 -1.06431 -0.00036 -0.00041 -0.00454 -0.00494 -1.06925 D70 1.07271 0.00034 -0.00088 0.00236 0.00148 1.07420 D71 -3.08605 -0.00435 -0.06607 -0.09308 -0.16010 3.03703 D72 -0.01100 0.00189 0.06554 -0.16526 -0.09876 -0.10976 Item Value Threshold Converged? Maximum Force 0.016797 0.000450 NO RMS Force 0.002698 0.000300 NO Maximum Displacement 0.878882 0.001800 NO RMS Displacement 0.125304 0.001200 NO Predicted change in Energy=-3.959771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054642 -0.148481 0.108792 2 6 0 0.062865 -0.118263 1.630784 3 6 0 1.234194 -0.371194 2.400867 4 6 0 1.184812 -0.417198 3.772893 5 6 0 -0.033161 -0.207175 4.476314 6 6 0 -1.216142 0.054127 3.712425 7 6 0 -1.128945 0.089241 2.296502 8 1 0 -2.036188 0.289481 1.728364 9 6 0 -2.432057 0.268229 4.407335 10 6 0 -2.490788 0.227704 5.783823 11 6 0 -1.314033 -0.031498 6.536267 12 6 0 -0.111616 -0.243908 5.887324 13 1 0 0.777497 -0.438788 6.480132 14 8 0 -1.278798 -0.089461 7.904800 15 6 0 -2.475102 0.127302 8.636283 16 1 0 -2.198716 0.034608 9.688243 17 1 0 -2.885256 1.130442 8.459412 18 1 0 -3.240822 -0.623090 8.398437 19 1 0 -3.438069 0.395108 6.281729 20 1 0 -3.336927 0.465664 3.837303 21 1 0 2.090538 -0.611936 4.342054 22 1 0 2.181818 -0.514854 1.894027 23 6 0 1.228123 0.575686 -0.547770 24 8 0 1.239558 0.385646 -1.897072 25 1 0 1.953508 0.955106 -2.238557 26 8 0 2.079109 1.243858 -0.004288 27 6 0 -0.112587 -1.597608 -0.449337 28 1 0 -0.569161 -2.237871 0.308522 29 1 0 -0.746196 -1.605850 -1.339154 30 1 0 0.847904 -2.040002 -0.725996 31 1 0 -0.815643 0.431936 -0.232101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522314 0.000000 3 C 2.587383 1.424434 0.000000 4 C 3.843843 2.436546 1.373686 0.000000 5 C 4.368798 2.848537 2.437329 1.422100 0.000000 6 C 3.826501 2.449245 2.811624 2.447525 1.432218 7 C 2.498693 1.380815 2.409838 2.791000 2.457678 8 H 2.680745 2.140515 3.403550 3.879992 3.436570 9 C 4.983452 3.752765 4.228023 3.735514 2.446522 10 C 6.231108 4.887593 5.067402 4.239076 2.817557 11 C 6.572624 5.095796 4.869332 3.745561 2.432058 12 C 5.781710 4.261966 3.739357 2.486276 1.413667 13 H 6.418783 4.912190 4.105307 2.737794 2.173960 14 O 7.909443 6.415931 6.057045 4.821767 3.649656 15 C 8.899088 7.455105 7.272400 6.110975 4.835318 16 H 9.842612 8.370230 8.065693 6.829623 5.649097 17 H 8.944914 7.541938 7.478687 6.397195 5.078261 18 H 8.933283 7.547869 7.487328 6.405020 5.083810 19 H 7.113344 5.843918 6.121957 5.322135 3.900726 20 H 5.077569 4.094909 4.864034 4.607571 3.431605 21 H 4.720188 3.421426 2.135297 1.087294 2.166093 22 H 2.801102 2.171760 1.084212 2.129248 3.415992 23 C 1.527269 2.566221 3.096946 4.433489 5.238809 24 O 2.390148 3.752905 4.364070 5.726784 6.526200 25 H 3.214599 4.438294 4.878600 6.213827 7.098397 26 O 2.459647 2.931565 3.017788 4.222081 5.161683 27 C 1.561872 2.558545 3.382540 4.572072 5.118755 28 H 2.189651 2.576930 3.333838 4.288722 4.667066 29 H 2.204952 3.418775 4.408409 5.592379 6.023651 30 H 2.214494 3.140665 3.565306 4.794476 5.585656 31 H 1.100222 2.131863 3.432109 4.556625 4.815591 6 7 8 9 10 6 C 0.000000 7 C 1.419040 0.000000 8 H 2.159714 1.089021 0.000000 9 C 1.416754 2.487118 2.708145 0.000000 10 C 2.438348 3.746358 4.081326 1.378336 0.000000 11 C 2.826836 4.245521 4.872419 2.423255 1.420602 12 C 2.457435 3.746992 4.613613 2.799482 2.427672 13 H 3.446414 4.627753 5.570144 3.885563 3.407455 14 O 4.195301 5.613145 6.234228 3.700028 2.463342 15 C 5.082787 6.481236 6.923749 4.231515 2.854270 16 H 6.056091 7.468951 7.965616 5.291220 3.920087 17 H 5.145705 6.492317 6.836310 4.167508 2.851195 18 H 5.149433 6.496234 6.839137 4.168626 2.850019 19 H 3.413876 4.616020 4.765454 2.131082 1.083178 20 H 2.163952 2.718629 2.484066 1.087523 2.135771 21 H 3.431356 3.878274 4.967273 4.607909 4.875678 22 H 3.895695 3.389406 4.297206 5.312041 6.124961 23 C 4.939202 3.725893 3.989791 6.168024 7.351221 24 O 6.132440 4.825321 4.887080 7.296581 8.540291 25 H 6.802399 5.551397 5.665439 7.992050 9.199971 26 O 5.107650 4.113197 4.566026 6.384739 7.444377 27 C 4.611543 3.379065 3.464640 5.696364 6.916639 28 H 4.154322 3.111410 3.248943 5.152785 6.304810 29 H 5.338054 4.029618 3.829625 6.275065 7.559254 30 H 5.324024 4.192505 4.446162 6.514381 7.659445 31 H 3.982766 2.570882 2.313752 4.915686 6.248133 11 12 13 14 15 11 C 0.000000 12 C 1.382770 0.000000 13 H 2.131558 1.086242 0.000000 14 O 1.370213 2.335890 2.525878 0.000000 15 C 2.404863 3.644262 3.943203 1.418872 0.000000 16 H 3.274444 4.345175 4.401582 2.010550 1.091604 17 H 2.741775 4.024619 4.449247 2.092000 1.098089 18 H 2.744116 4.030062 4.456541 2.092361 1.098174 19 H 2.181355 3.410159 4.301830 2.744379 2.557920 20 H 3.409351 3.886992 4.973034 4.592231 4.887478 21 H 4.091771 2.715287 2.515041 4.931386 6.311256 22 H 5.831381 4.612989 4.796901 6.948828 8.219324 23 C 7.550815 6.623976 7.115028 8.841550 9.912707 24 O 8.821340 7.925832 8.430346 10.131364 11.172153 25 H 9.415294 8.469493 8.907384 10.697038 11.771151 26 O 7.477888 6.459397 6.824456 8.695226 9.830921 27 C 7.259122 6.479644 7.081855 8.568907 9.544910 28 H 6.648889 5.942076 6.568025 7.926077 8.864438 29 H 8.051291 7.381026 8.051391 9.382632 10.271430 30 H 7.838911 6.919727 7.382217 9.100446 10.168178 31 H 6.802498 6.196756 6.953441 8.166733 9.027450 16 17 18 19 20 16 H 0.000000 17 H 1.783877 0.000000 18 H 1.783858 1.790257 0.000000 19 H 3.642841 2.364026 2.357135 0.000000 20 H 5.976189 4.691463 4.690263 2.447535 0.000000 21 H 6.884581 6.689323 6.699087 5.944911 5.556381 22 H 8.957722 8.454970 8.469008 7.187704 5.932477 23 C 10.807957 9.917508 10.071899 8.273331 6.330928 24 O 12.089850 11.172536 11.273369 9.421946 7.337143 25 H 12.662418 11.742696 11.942253 10.098414 8.071204 26 O 10.663359 9.812848 10.118940 8.406761 6.685570 27 C 10.477910 9.720893 9.434970 7.767690 5.747064 28 H 9.787685 9.118489 8.671333 7.130387 5.236595 29 H 11.242971 10.395901 10.099983 8.326336 6.148070 30 H 11.047274 10.409607 10.098544 8.567819 6.679436 31 H 10.024170 8.961786 9.026670 7.021998 4.787281 21 22 23 24 25 21 H 0.000000 22 H 2.451651 0.000000 23 C 5.105348 2.839222 0.000000 24 O 6.375424 4.008888 1.362667 0.000000 25 H 6.766006 4.392170 1.878538 0.974998 0.000000 26 O 4.725970 2.589830 1.210786 2.241429 2.256349 27 C 5.364956 3.453695 2.555465 2.803128 3.739841 28 H 5.097749 3.612547 3.446675 3.875429 4.800685 29 H 6.427367 4.496331 3.046855 2.867150 3.828293 30 H 5.410050 3.312087 2.649179 2.721870 3.532828 31 H 5.518918 3.794945 2.072991 2.645397 3.459447 26 27 28 29 30 26 O 0.000000 27 C 3.616010 0.000000 28 H 4.385615 1.092129 0.000000 29 H 4.229072 1.092383 1.773592 0.000000 30 H 3.580567 1.093067 1.765631 1.762272 0.000000 31 H 3.015080 2.158826 2.735122 2.320120 3.020231 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.013380 0.672611 0.083281 2 6 0 -1.582386 0.153338 0.090341 3 6 0 -1.248287 -1.181925 0.457031 4 6 0 0.061112 -1.590470 0.531706 5 6 0 1.131083 -0.700522 0.239263 6 6 0 0.806683 0.642891 -0.136575 7 6 0 -0.556694 1.031556 -0.198346 8 1 0 -0.788805 2.055932 -0.486002 9 6 0 1.867926 1.533407 -0.433116 10 6 0 3.184635 1.131675 -0.364562 11 6 0 3.500329 -0.202246 0.008399 12 6 0 2.486909 -1.095609 0.303248 13 1 0 2.748314 -2.111677 0.584666 14 8 0 4.778129 -0.688019 0.101857 15 6 0 5.867241 0.171632 -0.194848 16 1 0 6.766121 -0.431638 -0.054567 17 1 0 5.833119 0.530029 -1.232242 18 1 0 5.903584 1.033943 0.484186 19 1 0 3.970452 1.839935 -0.597232 20 1 0 1.633249 2.556428 -0.717828 21 1 0 0.294668 -2.614235 0.813780 22 1 0 -2.042754 -1.889548 0.665858 23 6 0 -4.028931 -0.271060 -0.557572 24 8 0 -5.303027 0.185667 -0.399641 25 1 0 -5.866918 -0.418862 -0.916549 26 8 0 -3.805504 -1.308580 -1.140355 27 6 0 -3.475946 1.140010 1.499972 28 1 0 -2.605709 1.369787 2.118550 29 1 0 -4.101813 2.032951 1.434799 30 1 0 -4.056383 0.368857 2.013013 31 1 0 -3.045678 1.553827 -0.574673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6311428 0.1883518 0.1787787 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1117.8014946165 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.75D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.016008 0.000671 -0.002115 Ang= -1.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.603226118 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0094 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 -0.000667062 -0.000093172 -0.001852126 2 6 -0.000336168 0.002877089 -0.000677199 3 6 -0.000312600 -0.001207679 -0.001908764 4 6 0.000577706 -0.000053737 0.000027172 5 6 -0.000037593 -0.000076629 0.000609873 6 6 -0.000207420 -0.000148144 -0.000011824 7 6 0.001159908 0.000797384 -0.000988673 8 1 -0.000195460 -0.000023992 0.000236818 9 6 0.000287086 -0.000254377 0.000334444 10 6 0.000518124 -0.000075530 0.000720808 11 6 -0.000601914 0.000064620 0.002007750 12 6 0.000326137 -0.000036326 -0.000526193 13 1 -0.000117645 -0.000001904 -0.000006507 14 8 -0.000364597 0.000110969 -0.001500496 15 6 0.000496966 -0.000064206 -0.001144471 16 1 -0.000090039 0.000010844 0.000097934 17 1 -0.000078070 0.000058931 -0.000141754 18 1 -0.000087577 -0.000015907 -0.000077766 19 1 -0.000482465 0.000090397 0.000680244 20 1 -0.000009282 0.000112586 -0.000051890 21 1 0.000063503 0.000159741 0.000082093 22 1 0.000237692 -0.000043114 -0.000251126 23 6 0.005904931 -0.004061919 -0.000397694 24 8 -0.006126272 0.001430582 0.001057148 25 1 0.001828576 -0.001277946 0.000630349 26 8 -0.002532119 0.001728952 0.001830834 27 6 0.001743557 0.001284811 -0.000380173 28 1 -0.001553988 0.000515404 0.000084226 29 1 0.000688613 0.000282156 -0.001313011 30 1 0.001116315 -0.000451711 0.000978958 31 1 -0.001148843 -0.001638173 0.001851015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006126272 RMS 0.001321858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004534214 RMS 0.001020498 Search for a local minimum. Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.07D-03 DEPred=-3.96D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.2815D+00 1.2843D+00 Trust test= 7.74D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00 ITU= 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00252 0.00369 0.00369 0.00427 Eigenvalues --- 0.01174 0.01513 0.01748 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01780 Eigenvalues --- 0.04214 0.04912 0.05558 0.06195 0.08421 Eigenvalues --- 0.09395 0.09481 0.09565 0.10264 0.14057 Eigenvalues --- 0.15886 0.15987 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16023 Eigenvalues --- 0.16103 0.16508 0.20239 0.20684 0.22259 Eigenvalues --- 0.22471 0.23383 0.23573 0.24425 0.24772 Eigenvalues --- 0.24842 0.25010 0.25339 0.27106 0.28125 Eigenvalues --- 0.30092 0.32265 0.32369 0.33455 0.34621 Eigenvalues --- 0.34768 0.34797 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34831 Eigenvalues --- 0.34933 0.35981 0.36530 0.38230 0.38679 Eigenvalues --- 0.39297 0.40893 0.41195 0.41681 0.41745 Eigenvalues --- 0.41761 0.41854 0.41941 0.42532 0.51474 Eigenvalues --- 0.70250 0.75185 RFO step: Lambda=-2.16334018D-03 EMin= 1.71281864D-03 Quartic linear search produced a step of -0.10691. Iteration 1 RMS(Cart)= 0.10874901 RMS(Int)= 0.00817847 Iteration 2 RMS(Cart)= 0.00975293 RMS(Int)= 0.00026212 Iteration 3 RMS(Cart)= 0.00026983 RMS(Int)= 0.00005194 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87676 -0.00245 -0.00585 -0.00044 -0.00629 2.87047 R2 2.88612 -0.00308 -0.00601 0.00687 0.00085 2.88697 R3 2.95151 -0.00150 0.00382 0.00064 0.00445 2.95596 R4 2.07912 -0.00053 0.00084 -0.00280 -0.00196 2.07716 R5 2.69179 -0.00070 0.00126 -0.00067 0.00059 2.69238 R6 2.60936 -0.00080 -0.00013 -0.00194 -0.00207 2.60730 R7 2.59589 0.00039 0.00036 0.00170 0.00206 2.59795 R8 2.04886 0.00033 -0.00095 0.00079 -0.00017 2.04870 R9 2.68738 0.00057 -0.00013 0.00223 0.00210 2.68948 R10 2.05469 0.00007 0.00015 0.00001 0.00015 2.05484 R11 2.70650 0.00048 0.00032 -0.00047 -0.00014 2.70636 R12 2.67144 -0.00001 -0.00075 0.00161 0.00086 2.67230 R13 2.68160 0.00069 0.00005 0.00251 0.00256 2.68416 R14 2.67728 0.00031 -0.00036 0.00113 0.00078 2.67805 R15 2.05795 0.00003 0.00025 0.00002 0.00027 2.05822 R16 2.60468 0.00013 0.00034 0.00184 0.00218 2.60686 R17 2.05512 0.00006 0.00019 -0.00014 0.00005 2.05517 R18 2.68455 -0.00107 -0.00033 -0.00155 -0.00188 2.68266 R19 2.04691 0.00075 0.00043 0.00115 0.00158 2.04849 R20 2.61306 0.00051 -0.00002 0.00398 0.00396 2.61702 R21 2.58933 -0.00278 -0.00083 0.00145 0.00062 2.58995 R22 2.05270 -0.00010 0.00031 -0.00075 -0.00045 2.05225 R23 2.68128 -0.00085 -0.00068 0.00248 0.00180 2.68308 R24 2.06283 0.00007 -0.00001 0.00035 0.00034 2.06318 R25 2.07509 0.00011 0.00017 -0.00024 -0.00006 2.07503 R26 2.07525 0.00009 0.00018 -0.00028 -0.00010 2.07514 R27 2.57507 -0.00173 -0.00091 0.00224 0.00133 2.57640 R28 2.28805 0.00000 0.00107 -0.00078 0.00029 2.28835 R29 1.84248 0.00037 -0.00002 0.00582 0.00579 1.84827 R30 2.06383 0.00041 -0.00037 0.00277 0.00240 2.06622 R31 2.06430 0.00067 -0.00050 0.00195 0.00145 2.06575 R32 2.06560 0.00092 0.00027 0.00133 0.00160 2.06720 A1 2.00010 -0.00252 0.00227 -0.01468 -0.01239 1.98772 A2 1.95656 0.00296 0.00064 -0.00239 -0.00186 1.95470 A3 1.87924 -0.00042 0.00379 0.00000 0.00389 1.88313 A4 1.94827 -0.00134 -0.00437 0.00357 -0.00086 1.94742 A5 1.79716 0.00173 0.00269 0.00731 0.01023 1.80739 A6 1.86926 -0.00038 -0.00530 0.00866 0.00333 1.87259 A7 2.14293 -0.00368 -0.00338 -0.00831 -0.01167 2.13126 A8 2.07184 0.00284 0.00188 0.00688 0.00877 2.08061 A9 2.06666 0.00083 0.00094 0.00075 0.00169 2.06835 A10 2.11339 -0.00003 -0.00051 0.00022 -0.00030 2.11309 A11 2.08233 -0.00010 -0.00081 0.00077 -0.00004 2.08230 A12 2.08736 0.00012 0.00127 -0.00102 0.00025 2.08761 A13 2.11751 -0.00029 -0.00050 -0.00052 -0.00102 2.11649 A14 2.09311 0.00019 0.00086 0.00070 0.00156 2.09467 A15 2.07255 0.00009 -0.00036 -0.00018 -0.00054 2.07201 A16 2.06070 -0.00011 0.00074 -0.00062 0.00012 2.06082 A17 2.13815 0.00029 -0.00075 0.00112 0.00036 2.13851 A18 2.08433 -0.00019 0.00001 -0.00050 -0.00049 2.08385 A19 2.07825 0.00005 0.00015 0.00046 0.00060 2.07885 A20 2.06559 -0.00019 0.00007 -0.00065 -0.00058 2.06501 A21 2.13935 0.00014 -0.00022 0.00019 -0.00002 2.13933 A22 2.12984 -0.00046 -0.00083 -0.00025 -0.00108 2.12876 A23 2.08882 0.00054 -0.00031 0.00125 0.00094 2.08976 A24 2.06452 -0.00008 0.00113 -0.00099 0.00014 2.06466 A25 2.11995 0.00026 -0.00015 0.00180 0.00165 2.12160 A26 2.07651 -0.00017 0.00007 -0.00112 -0.00106 2.07546 A27 2.08672 -0.00010 0.00009 -0.00067 -0.00059 2.08613 A28 2.09327 -0.00024 -0.00008 -0.00082 -0.00090 2.09237 A29 2.08492 0.00050 0.00056 0.00145 0.00201 2.08693 A30 2.10499 -0.00026 -0.00048 -0.00063 -0.00111 2.10389 A31 2.09412 0.00046 0.00015 -0.00058 -0.00044 2.09368 A32 2.16281 -0.00183 -0.00175 -0.00291 -0.00466 2.15815 A33 2.02625 0.00137 0.00160 0.00350 0.00509 2.03135 A34 2.10911 -0.00011 0.00001 0.00075 0.00075 2.10987 A35 2.09897 0.00012 0.00018 -0.00032 -0.00014 2.09883 A36 2.07510 -0.00001 -0.00019 -0.00042 -0.00061 2.07449 A37 2.07918 -0.00303 -0.00239 -0.00151 -0.00390 2.07527 A38 1.84457 0.00025 0.00062 0.00387 0.00449 1.84906 A39 1.95136 -0.00012 0.00000 -0.00139 -0.00140 1.94997 A40 1.95179 -0.00006 0.00003 -0.00123 -0.00120 1.95059 A41 1.90431 0.00003 -0.00003 -0.00011 -0.00014 1.90417 A42 1.90417 -0.00001 -0.00004 -0.00035 -0.00039 1.90379 A43 1.90593 -0.00009 -0.00055 -0.00063 -0.00118 1.90475 A44 1.94550 -0.00353 -0.00119 0.00180 0.00033 1.94583 A45 2.22525 -0.00100 -0.00122 -0.00246 -0.00396 2.22129 A46 2.11242 0.00453 0.00218 0.00093 0.00282 2.11524 A47 1.84574 -0.00102 0.00064 0.00331 0.00395 1.84969 A48 1.91848 -0.00060 -0.00453 -0.00026 -0.00473 1.91375 A49 1.93926 0.00003 -0.00239 0.00170 -0.00066 1.93861 A50 1.95182 -0.00046 -0.00297 0.00258 -0.00034 1.95148 A51 1.89478 0.00027 0.00347 -0.00236 0.00116 1.89593 A52 1.88149 0.00058 0.00357 -0.00050 0.00314 1.88462 A53 1.87596 0.00022 0.00307 -0.00138 0.00172 1.87769 D1 -0.78534 0.00001 0.01130 -0.18824 -0.17700 -0.96234 D2 2.42101 0.00010 0.01809 -0.17585 -0.15780 2.26320 D3 1.45857 -0.00142 0.00770 -0.19835 -0.19063 1.26795 D4 -1.61827 -0.00133 0.01450 -0.18596 -0.17143 -1.78970 D5 -2.77302 -0.00046 0.00394 -0.18915 -0.18519 -2.95821 D6 0.43332 -0.00037 0.01073 -0.17676 -0.16599 0.26733 D7 3.02440 0.00164 -0.01305 0.06591 0.05288 3.07728 D8 -0.11158 -0.00025 -0.00613 0.00971 0.00369 -0.10789 D9 0.77633 0.00090 -0.01195 0.07890 0.06691 0.84325 D10 -2.35965 -0.00099 -0.00502 0.02270 0.01773 -2.34192 D11 -1.22341 0.00099 -0.00539 0.06335 0.05784 -1.16557 D12 1.92379 -0.00090 0.00154 0.00715 0.00866 1.93245 D13 0.38261 0.00189 0.00101 0.02836 0.02938 0.41199 D14 2.48035 0.00186 0.00097 0.02633 0.02731 2.50765 D15 -1.70657 0.00185 0.00130 0.02749 0.02882 -1.67775 D16 2.65351 -0.00020 0.00092 0.00913 0.01007 2.66359 D17 -1.53194 -0.00023 0.00088 0.00710 0.00800 -1.52394 D18 0.56433 -0.00024 0.00121 0.00826 0.00951 0.57385 D19 -1.67493 0.00097 -0.00064 0.02431 0.02362 -1.65131 D20 0.42281 0.00094 -0.00068 0.02228 0.02154 0.44435 D21 2.51908 0.00094 -0.00035 0.02345 0.02306 2.54213 D22 -3.07005 -0.00008 0.00414 0.00630 0.01043 -3.05963 D23 0.08751 0.00003 0.00627 0.00927 0.01554 0.10305 D24 0.00697 -0.00010 -0.00256 -0.00583 -0.00839 -0.00142 D25 -3.11865 0.00001 -0.00043 -0.00286 -0.00328 -3.12193 D26 3.07704 -0.00025 -0.00532 -0.00879 -0.01411 3.06292 D27 -0.06739 -0.00015 -0.00335 -0.00824 -0.01159 -0.07898 D28 -0.00267 0.00001 0.00150 0.00341 0.00491 0.00224 D29 3.13609 0.00011 0.00347 0.00395 0.00743 -3.13967 D30 -0.00623 0.00013 0.00160 0.00560 0.00719 0.00096 D31 3.14136 0.00015 0.00132 0.00585 0.00717 -3.13465 D32 3.11935 0.00002 -0.00058 0.00264 0.00206 3.12141 D33 -0.01625 0.00003 -0.00085 0.00288 0.00204 -0.01421 D34 0.00109 -0.00006 0.00042 -0.00278 -0.00235 -0.00126 D35 -3.13735 -0.00005 0.00015 -0.00214 -0.00199 -3.13934 D36 3.13676 -0.00007 0.00070 -0.00302 -0.00232 3.13443 D37 -0.00169 -0.00006 0.00042 -0.00239 -0.00196 -0.00365 D38 0.00311 -0.00003 -0.00146 0.00034 -0.00111 0.00200 D39 -3.13833 0.00001 -0.00064 0.00089 0.00025 -3.13808 D40 -3.14153 -0.00004 -0.00119 -0.00027 -0.00145 3.14020 D41 0.00021 -0.00001 -0.00037 0.00028 -0.00010 0.00012 D42 3.13879 -0.00002 0.00055 -0.00131 -0.00076 3.13802 D43 -0.00089 -0.00002 0.00022 -0.00082 -0.00060 -0.00149 D44 0.00038 0.00000 0.00027 -0.00067 -0.00040 -0.00002 D45 -3.13929 -0.00001 -0.00006 -0.00017 -0.00024 -3.13953 D46 -0.00229 0.00005 0.00048 -0.00077 -0.00029 -0.00258 D47 -3.14108 -0.00005 -0.00147 -0.00131 -0.00278 3.13932 D48 3.13914 0.00001 -0.00037 -0.00134 -0.00170 3.13744 D49 0.00035 -0.00009 -0.00232 -0.00188 -0.00419 -0.00384 D50 -0.00120 0.00002 0.00041 0.00018 0.00059 -0.00061 D51 -3.13962 -0.00006 -0.00023 -0.00244 -0.00266 3.14090 D52 3.14055 0.00006 0.00125 0.00074 0.00200 -3.14064 D53 0.00212 -0.00002 0.00061 -0.00187 -0.00126 0.00087 D54 0.00158 -0.00002 -0.00034 -0.00025 -0.00059 0.00099 D55 -3.14051 -0.00004 -0.00027 -0.00100 -0.00127 3.14141 D56 3.13998 0.00006 0.00031 0.00238 0.00269 -3.14052 D57 -0.00210 0.00004 0.00037 0.00163 0.00200 -0.00010 D58 -0.00095 0.00001 0.00022 -0.00014 0.00008 -0.00087 D59 3.14100 0.00000 -0.00022 0.00038 0.00016 3.14116 D60 3.14114 0.00003 0.00015 0.00061 0.00077 -3.14128 D61 -0.00010 0.00001 -0.00028 0.00113 0.00085 0.00075 D62 -0.00003 0.00000 -0.00019 0.00060 0.00042 0.00039 D63 3.13967 0.00000 0.00014 0.00011 0.00026 3.13993 D64 3.14124 0.00001 0.00022 0.00012 0.00034 3.14158 D65 -0.00225 0.00002 0.00055 -0.00037 0.00018 -0.00207 D66 -0.00717 0.00003 0.00049 0.00089 0.00139 -0.00579 D67 3.13476 0.00001 0.00007 0.00140 0.00146 3.13623 D68 -3.13909 0.00003 0.00019 0.00476 0.00495 -3.13413 D69 -1.06925 0.00016 0.00053 0.00624 0.00677 -1.06248 D70 1.07420 -0.00009 -0.00016 0.00349 0.00333 1.07753 D71 3.03703 0.00110 0.01712 0.22470 0.24168 -3.00447 D72 -0.10976 0.00284 0.01056 0.27672 0.28741 0.17765 Item Value Threshold Converged? Maximum Force 0.004534 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.402444 0.001800 NO RMS Displacement 0.108307 0.001200 NO Predicted change in Energy=-1.537220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026481 -0.181104 0.104111 2 6 0 0.033878 -0.146437 1.622684 3 6 0 1.194151 -0.473559 2.382067 4 6 0 1.151393 -0.528110 3.755097 5 6 0 -0.051298 -0.261542 4.467838 6 6 0 -1.222913 0.068610 3.713284 7 6 0 -1.141776 0.114660 2.295957 8 1 0 -2.041290 0.365021 1.735182 9 6 0 -2.422246 0.339243 4.418065 10 6 0 -2.477092 0.289559 5.795570 11 6 0 -1.312522 -0.037812 6.538457 12 6 0 -0.124813 -0.307467 5.879302 13 1 0 0.755536 -0.554415 6.465315 14 8 0 -1.279465 -0.108683 7.906766 15 6 0 -2.466128 0.164347 8.636966 16 1 0 -2.201481 0.056129 9.690648 17 1 0 -2.826117 1.186520 8.460049 18 1 0 -3.266817 -0.546504 8.393139 19 1 0 -3.411664 0.502610 6.301801 20 1 0 -3.317657 0.591637 3.854773 21 1 0 2.048892 -0.773236 4.317941 22 1 0 2.129259 -0.663060 1.867298 23 6 0 1.115771 0.675091 -0.539554 24 8 0 1.116158 0.545398 -1.896742 25 1 0 1.912472 1.017655 -2.212125 26 8 0 1.881603 1.428914 0.018684 27 6 0 0.043158 -1.644336 -0.448596 28 1 0 -0.356196 -2.327093 0.306307 29 1 0 -0.564637 -1.729776 -1.353175 30 1 0 1.056150 -1.972763 -0.698858 31 1 0 -0.906427 0.287464 -0.239889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518986 0.000000 3 C 2.576444 1.424747 0.000000 4 C 3.836083 2.437560 1.374778 0.000000 5 C 4.365161 2.848756 2.438552 1.423209 0.000000 6 C 3.827463 2.448751 2.812167 2.448501 1.432143 7 C 2.501297 1.379721 2.410388 2.793004 2.459215 8 H 2.689669 2.140227 3.404373 3.882135 3.438032 9 C 4.987707 3.752678 4.228979 3.736674 2.446389 10 C 6.235551 4.889585 5.070737 4.242407 2.819762 11 C 6.573756 5.097982 4.873281 3.749449 2.434790 12 C 5.778553 4.262618 3.741377 2.487897 1.414123 13 H 6.413719 4.913076 4.107534 2.739102 2.174091 14 O 7.911521 6.419968 6.064174 4.829219 3.654858 15 C 8.896181 7.452971 7.275186 6.115440 4.836777 16 H 9.844886 8.374361 8.076277 6.842066 5.657026 17 H 8.934730 7.530332 7.473973 6.395086 5.072894 18 H 8.926774 7.542792 7.485889 6.405650 5.082200 19 H 7.120370 5.846979 6.126235 5.326311 3.903769 20 H 5.084078 4.093869 4.864146 4.608273 3.431161 21 H 4.711382 3.423094 2.137287 1.087375 2.166817 22 H 2.786177 2.171948 1.084124 2.130309 3.417434 23 C 1.527720 2.553560 3.140288 4.460155 5.226213 24 O 2.391363 3.746508 4.399155 5.752994 6.520889 25 H 3.218530 4.426057 4.883268 6.210987 7.079170 26 O 2.457832 2.910092 3.110880 4.280646 5.136995 27 C 1.564229 2.556167 3.272332 4.488338 5.108069 28 H 2.189199 2.576871 3.185584 4.171728 4.655943 29 H 2.207145 3.423583 4.315489 5.521159 6.025232 30 H 2.216985 3.125710 3.429104 4.683354 5.554229 31 H 1.099185 2.131107 3.444740 4.567241 4.816155 6 7 8 9 10 6 C 0.000000 7 C 1.420395 0.000000 8 H 2.161132 1.089163 0.000000 9 C 1.417166 2.488652 2.709918 0.000000 10 C 2.440839 3.749793 4.084405 1.379491 0.000000 11 C 2.828596 4.248672 4.874919 2.422751 1.419604 12 C 2.457415 3.748702 4.615068 2.798508 2.428305 13 H 3.446171 4.629363 5.571513 3.884348 3.407452 14 O 4.197609 5.616941 6.236443 3.698327 2.459686 15 C 5.079113 6.478022 6.917758 4.222752 2.844175 16 H 6.056949 7.470466 7.963072 5.284792 3.911788 17 H 5.133396 6.479346 6.820165 4.149533 2.832985 18 H 5.143632 6.490652 6.830899 4.159214 2.840780 19 H 3.417515 4.620572 4.769787 2.134033 1.084014 20 H 2.163684 2.718800 2.484579 1.087548 2.136468 21 H 3.432058 3.880353 4.969494 4.608548 4.878263 22 H 3.896160 3.389434 4.297428 5.312930 6.128399 23 C 4.891206 3.667523 3.903538 6.099865 7.293222 24 O 6.096801 4.781477 4.815900 7.241519 8.494031 25 H 6.770657 5.519658 5.624891 7.950437 9.160871 26 O 5.013833 4.006752 4.412180 6.250205 7.325896 27 C 4.675294 3.468531 3.626477 5.804929 7.005799 28 H 4.254185 3.246228 3.482629 5.318314 6.440270 29 H 5.416321 4.129309 4.013307 6.406151 7.670707 30 H 5.369202 4.261118 4.580821 6.605113 7.731720 31 H 3.971856 2.552599 2.279218 4.898665 6.236486 11 12 13 14 15 11 C 0.000000 12 C 1.384865 0.000000 13 H 2.132860 1.086006 0.000000 14 O 1.370541 2.341655 2.533316 0.000000 15 C 2.403209 3.648160 3.951177 1.419826 0.000000 16 H 3.276489 4.355584 4.418086 2.014823 1.091785 17 H 2.735411 4.023592 4.453993 2.091842 1.098057 18 H 2.741876 4.030968 4.460481 2.092322 1.098119 19 H 2.180473 3.411469 4.302278 2.737858 2.541939 20 H 3.408656 3.886047 4.971848 4.589480 4.876172 21 H 4.095198 2.716576 2.516321 4.939561 6.318104 22 H 5.835796 4.615568 4.800071 6.957148 8.223782 23 C 7.516853 6.611065 7.121070 8.814294 9.864044 24 O 8.797227 7.920495 8.441779 10.113140 11.132698 25 H 9.385483 8.448530 8.894261 10.670007 11.730432 26 O 7.406832 6.433317 6.838178 8.635878 9.735331 27 C 7.296418 6.469755 7.035452 8.597653 9.597671 28 H 6.707836 5.932175 6.504746 7.971245 8.947567 29 H 8.105550 7.384113 8.015804 9.427907 10.344384 30 H 7.857059 6.887675 7.309409 9.109701 10.204474 31 H 6.798286 6.197528 6.959213 8.164807 9.013677 16 17 18 19 20 16 H 0.000000 17 H 1.783908 0.000000 18 H 1.783715 1.789432 0.000000 19 H 3.626041 2.338510 2.344209 0.000000 20 H 5.965740 4.669482 4.679179 2.450451 0.000000 21 H 6.900689 6.690547 6.701896 5.948207 5.556731 22 H 8.970917 8.452281 8.468637 7.192040 5.932387 23 C 10.772386 9.838338 10.024588 8.205581 6.242785 24 O 12.062907 11.100256 11.237632 9.365849 7.262285 25 H 12.630327 11.678101 11.905597 10.054782 8.021408 26 O 10.587871 9.668403 10.026964 8.267665 6.515283 27 C 10.523035 9.778059 9.504602 7.881183 5.900309 28 H 9.856504 9.215720 8.777190 7.299935 5.466337 29 H 11.306403 10.484199 10.182954 8.466863 6.331730 30 H 11.075667 10.437367 10.167923 8.665914 6.814829 31 H 10.017297 8.954464 8.988666 7.008296 4.761597 21 22 23 24 25 21 H 0.000000 22 H 2.454435 0.000000 23 C 5.153991 2.934406 0.000000 24 O 6.421143 4.081022 1.363371 0.000000 25 H 6.772567 4.417407 1.884032 0.978064 0.000000 26 O 4.833328 2.802688 1.210941 2.243962 2.268611 27 C 5.244202 3.267734 2.557052 2.836087 3.700076 28 H 4.928705 3.373897 3.448953 3.907999 4.762005 29 H 6.317203 4.332020 3.044525 2.880443 3.797662 30 H 5.252872 3.074417 2.653312 2.789205 3.459171 31 H 5.534691 3.815641 2.080706 2.627269 3.516971 26 27 28 29 30 26 O 0.000000 27 C 3.611523 0.000000 28 H 4.381559 1.093398 0.000000 29 H 4.224146 1.093150 1.775983 0.000000 30 H 3.573185 1.093914 1.769358 1.764688 0.000000 31 H 3.023720 2.162666 2.727085 2.329267 3.028364 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.020485 0.641218 0.210797 2 6 0 -1.588358 0.138062 0.154542 3 6 0 -1.247166 -1.211273 0.459153 4 6 0 0.064749 -1.620702 0.494672 5 6 0 1.129057 -0.713610 0.230174 6 6 0 0.796109 0.644906 -0.077420 7 6 0 -0.570136 1.032437 -0.104198 8 1 0 -0.808210 2.069338 -0.337504 9 6 0 1.851755 1.551486 -0.345903 10 6 0 3.171804 1.152085 -0.315193 11 6 0 3.496006 -0.195919 -0.010142 12 6 0 2.487265 -1.106423 0.256834 13 1 0 2.755424 -2.133421 0.486562 14 8 0 4.778818 -0.675671 0.040996 15 6 0 5.854312 0.210657 -0.230372 16 1 0 6.764433 -0.385553 -0.139769 17 1 0 5.794620 0.623152 -1.246252 18 1 0 5.893084 1.036902 0.491903 19 1 0 3.953791 1.872614 -0.525959 20 1 0 1.609938 2.585362 -0.581247 21 1 0 0.305385 -2.656301 0.722734 22 1 0 -2.037633 -1.929182 0.646489 23 6 0 -3.993746 -0.165408 -0.647134 24 8 0 -5.274970 0.276265 -0.498233 25 1 0 -5.838300 -0.366333 -0.973981 26 8 0 -3.724460 -1.060938 -1.416477 27 6 0 -3.533430 0.785497 1.681471 28 1 0 -2.682562 0.906280 2.357455 29 1 0 -4.188429 1.654440 1.785845 30 1 0 -4.098046 -0.094481 2.003178 31 1 0 -3.045005 1.641866 -0.243418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6069614 0.1880236 0.1807914 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1117.8264435475 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998531 -0.054158 0.001258 -0.001317 Ang= -6.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.603535197 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0094 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 0.000180061 -0.001685402 -0.002500145 2 6 -0.001618490 0.001287974 -0.000347898 3 6 -0.001039506 0.000673944 0.000257525 4 6 0.000685638 -0.000084331 -0.001123789 5 6 -0.000114403 0.000037039 0.000813877 6 6 -0.000602044 0.000372478 0.000191066 7 6 0.000834284 0.000630203 -0.000169045 8 1 0.000023710 -0.000052872 0.000363922 9 6 0.000288840 -0.000198878 0.000531541 10 6 0.000232183 -0.000023269 -0.000550470 11 6 0.000183118 -0.000174347 0.001603858 12 6 -0.000706601 0.000150844 0.000272823 13 1 0.000041503 -0.000030794 0.000080117 14 8 -0.000124531 0.000087536 -0.001438103 15 6 0.000556349 -0.000017276 -0.001341825 16 1 0.000360283 -0.000082310 -0.000205827 17 1 -0.000028769 0.000075673 0.000020557 18 1 -0.000066970 -0.000067012 -0.000010965 19 1 0.000004209 -0.000004259 -0.000019162 20 1 -0.000023937 0.000031723 -0.000036112 21 1 0.000022608 0.000027735 -0.000024203 22 1 0.000944987 -0.000276512 -0.000668422 23 6 0.000939621 0.004634351 -0.001375299 24 8 0.002283656 -0.005658388 0.000982997 25 1 -0.004263365 0.002443150 0.001171917 26 8 0.000506947 -0.004074751 0.002139828 27 6 0.000917313 0.002915001 0.000392014 28 1 -0.001139748 0.000383762 -0.000747709 29 1 0.001017419 0.000383024 -0.000843965 30 1 0.000603919 -0.000363557 0.001137252 31 1 -0.000898285 -0.001340477 0.001443644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658388 RMS 0.001305232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004770517 RMS 0.001139547 Search for a local minimum. Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.09D-04 DEPred=-1.54D-03 R= 2.01D-01 Trust test= 2.01D-01 RLast= 5.85D-01 DXMaxT set to 1.28D+00 ITU= 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00252 0.00369 0.00369 0.01095 Eigenvalues --- 0.01512 0.01699 0.01755 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01770 0.01999 Eigenvalues --- 0.03627 0.04748 0.05618 0.06123 0.08333 Eigenvalues --- 0.09399 0.09501 0.09578 0.10239 0.14049 Eigenvalues --- 0.15872 0.15986 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16015 Eigenvalues --- 0.16102 0.16431 0.20096 0.20545 0.22242 Eigenvalues --- 0.22472 0.23379 0.23560 0.24396 0.24687 Eigenvalues --- 0.24778 0.24963 0.25134 0.26855 0.28013 Eigenvalues --- 0.29686 0.32261 0.32374 0.33445 0.34048 Eigenvalues --- 0.34700 0.34794 0.34807 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34823 Eigenvalues --- 0.34842 0.35425 0.35987 0.38221 0.38607 Eigenvalues --- 0.38818 0.40745 0.41119 0.41672 0.41726 Eigenvalues --- 0.41751 0.41798 0.41932 0.42634 0.49389 Eigenvalues --- 0.68705 0.75182 RFO step: Lambda=-1.60766097D-03 EMin= 1.56196446D-03 Quartic linear search produced a step of -0.42484. Iteration 1 RMS(Cart)= 0.07649479 RMS(Int)= 0.00384057 Iteration 2 RMS(Cart)= 0.00448376 RMS(Int)= 0.00005157 Iteration 3 RMS(Cart)= 0.00002184 RMS(Int)= 0.00004813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87047 -0.00175 0.00267 -0.02061 -0.01794 2.85253 R2 2.88697 -0.00309 -0.00036 -0.01757 -0.01793 2.86904 R3 2.95596 -0.00307 -0.00189 0.01957 0.01768 2.97364 R4 2.07716 -0.00026 0.00083 -0.00051 0.00032 2.07748 R5 2.69238 -0.00073 -0.00025 0.00494 0.00469 2.69708 R6 2.60730 -0.00068 0.00088 -0.00296 -0.00208 2.60522 R7 2.59795 -0.00133 -0.00088 0.00112 0.00025 2.59820 R8 2.04870 0.00118 0.00007 -0.00190 -0.00183 2.04687 R9 2.68948 0.00015 -0.00089 0.00201 0.00112 2.69059 R10 2.05484 0.00000 -0.00006 0.00039 0.00033 2.05517 R11 2.70636 0.00048 0.00006 -0.00017 -0.00012 2.70624 R12 2.67230 -0.00076 -0.00037 -0.00193 -0.00230 2.67000 R13 2.68416 0.00006 -0.00109 0.00342 0.00234 2.68649 R14 2.67805 -0.00058 -0.00033 -0.00107 -0.00140 2.67666 R15 2.05822 -0.00022 -0.00011 0.00024 0.00013 2.05835 R16 2.60686 -0.00086 -0.00093 0.00248 0.00155 2.60841 R17 2.05517 0.00005 -0.00002 0.00045 0.00043 2.05560 R18 2.68266 -0.00020 0.00080 -0.00417 -0.00337 2.67929 R19 2.04849 -0.00001 -0.00067 0.00272 0.00204 2.05054 R20 2.61702 -0.00135 -0.00168 0.00183 0.00015 2.61717 R21 2.58995 -0.00296 -0.00026 -0.00466 -0.00492 2.58503 R22 2.05225 0.00008 0.00019 0.00038 0.00057 2.05282 R23 2.68308 -0.00149 -0.00077 -0.00091 -0.00168 2.68140 R24 2.06318 -0.00011 -0.00015 0.00001 -0.00014 2.06304 R25 2.07503 0.00008 0.00003 0.00024 0.00026 2.07529 R26 2.07514 0.00010 0.00004 0.00025 0.00029 2.07544 R27 2.57640 -0.00184 -0.00057 -0.00325 -0.00381 2.57259 R28 2.28835 -0.00123 -0.00012 0.00100 0.00087 2.28922 R29 1.84827 -0.00267 -0.00246 0.00194 -0.00052 1.84775 R30 2.06622 -0.00034 -0.00102 0.00055 -0.00047 2.06576 R31 2.06575 0.00010 -0.00062 0.00051 -0.00011 2.06565 R32 2.06720 0.00041 -0.00068 0.00292 0.00224 2.06943 A1 1.98772 -0.00283 0.00526 -0.01007 -0.00501 1.98271 A2 1.95470 0.00345 0.00079 0.00248 0.00309 1.95779 A3 1.88313 -0.00041 -0.00165 0.01692 0.01521 1.89834 A4 1.94742 -0.00148 0.00036 -0.02532 -0.02499 1.92243 A5 1.80739 0.00182 -0.00435 0.02864 0.02418 1.83157 A6 1.87259 -0.00056 -0.00141 -0.00875 -0.01003 1.86256 A7 2.13126 -0.00432 0.00496 -0.02494 -0.01998 2.11128 A8 2.08061 0.00370 -0.00373 0.02015 0.01641 2.09702 A9 2.06835 0.00064 -0.00072 0.00319 0.00247 2.07083 A10 2.11309 0.00040 0.00013 0.00002 0.00014 2.11323 A11 2.08230 -0.00031 0.00002 -0.00171 -0.00170 2.08060 A12 2.08761 -0.00008 -0.00011 0.00153 0.00142 2.08903 A13 2.11649 -0.00039 0.00043 -0.00353 -0.00309 2.11340 A14 2.09467 0.00017 -0.00066 0.00481 0.00415 2.09882 A15 2.07201 0.00022 0.00023 -0.00129 -0.00106 2.07096 A16 2.06082 0.00006 -0.00005 0.00265 0.00260 2.06342 A17 2.13851 -0.00010 -0.00015 -0.00273 -0.00288 2.13563 A18 2.08385 0.00004 0.00021 0.00008 0.00028 2.08413 A19 2.07885 -0.00005 -0.00026 0.00114 0.00089 2.07973 A20 2.06501 -0.00003 0.00025 0.00008 0.00032 2.06533 A21 2.13933 0.00008 0.00001 -0.00122 -0.00121 2.13811 A22 2.12876 -0.00066 0.00046 -0.00348 -0.00303 2.12574 A23 2.08976 0.00063 -0.00040 0.00047 0.00006 2.08982 A24 2.06466 0.00003 -0.00006 0.00302 0.00295 2.06761 A25 2.12160 -0.00022 -0.00070 0.00035 -0.00035 2.12124 A26 2.07546 0.00009 0.00045 -0.00017 0.00028 2.07574 A27 2.08613 0.00013 0.00025 -0.00018 0.00007 2.08620 A28 2.09237 0.00001 0.00038 -0.00150 -0.00111 2.09125 A29 2.08693 -0.00002 -0.00085 0.00370 0.00285 2.08978 A30 2.10389 0.00001 0.00047 -0.00221 -0.00174 2.10215 A31 2.09368 0.00050 0.00019 0.00183 0.00202 2.09570 A32 2.15815 -0.00004 0.00198 -0.01009 -0.00811 2.15004 A33 2.03135 -0.00046 -0.00216 0.00826 0.00609 2.03744 A34 2.10987 -0.00029 -0.00032 -0.00084 -0.00116 2.10871 A35 2.09883 0.00019 0.00006 0.00105 0.00111 2.09994 A36 2.07449 0.00010 0.00026 -0.00021 0.00005 2.07454 A37 2.07527 -0.00156 0.00166 -0.01577 -0.01411 2.06117 A38 1.84906 -0.00067 -0.00191 0.00355 0.00165 1.85071 A39 1.94997 0.00016 0.00059 -0.00175 -0.00116 1.94881 A40 1.95059 0.00011 0.00051 -0.00151 -0.00100 1.94959 A41 1.90417 0.00016 0.00006 0.00095 0.00101 1.90518 A42 1.90379 0.00017 0.00016 0.00064 0.00081 1.90459 A43 1.90475 0.00005 0.00050 -0.00163 -0.00112 1.90363 A44 1.94583 -0.00330 -0.00014 -0.01192 -0.01191 1.93391 A45 2.22129 -0.00144 0.00168 -0.00572 -0.00390 2.21740 A46 2.11524 0.00477 -0.00120 0.01658 0.01552 2.13076 A47 1.84969 -0.00128 -0.00168 0.00307 0.00139 1.85109 A48 1.91375 0.00011 0.00201 -0.01498 -0.01303 1.90072 A49 1.93861 -0.00010 0.00028 -0.00765 -0.00741 1.93120 A50 1.95148 -0.00032 0.00015 -0.00801 -0.00790 1.94358 A51 1.89593 0.00003 -0.00049 0.00939 0.00884 1.90477 A52 1.88462 0.00015 -0.00133 0.01237 0.01099 1.89561 A53 1.87769 0.00014 -0.00073 0.01038 0.00963 1.88731 D1 -0.96234 0.00078 0.07520 -0.15608 -0.08083 -1.04317 D2 2.26320 0.00030 0.06704 -0.13385 -0.06676 2.19644 D3 1.26795 -0.00068 0.08099 -0.19767 -0.11675 1.15120 D4 -1.78970 -0.00115 0.07283 -0.17544 -0.10268 -1.89238 D5 -2.95821 0.00038 0.07868 -0.19632 -0.11761 -3.07583 D6 0.26733 -0.00010 0.07052 -0.17409 -0.10355 0.16378 D7 3.07728 0.00057 -0.02247 0.06769 0.04526 3.12253 D8 -0.10789 0.00149 -0.00157 0.04013 0.03859 -0.06930 D9 0.84325 -0.00052 -0.02843 0.09485 0.06625 0.90950 D10 -2.34192 0.00039 -0.00753 0.06730 0.05959 -2.28233 D11 -1.16557 -0.00020 -0.02457 0.10075 0.07632 -1.08925 D12 1.93245 0.00072 -0.00368 0.07319 0.06966 2.00211 D13 0.41199 0.00197 -0.01248 0.05334 0.04081 0.45280 D14 2.50765 0.00202 -0.01160 0.05040 0.03876 2.54641 D15 -1.67775 0.00191 -0.01224 0.05292 0.04062 -1.63713 D16 2.66359 -0.00024 -0.00428 0.02040 0.01610 2.67969 D17 -1.52394 -0.00019 -0.00340 0.01746 0.01406 -1.50988 D18 0.57385 -0.00030 -0.00404 0.01998 0.01592 0.58976 D19 -1.65131 0.00085 -0.01003 0.03676 0.02679 -1.62452 D20 0.44435 0.00090 -0.00915 0.03382 0.02474 0.46909 D21 2.54213 0.00080 -0.00980 0.03634 0.02660 2.56874 D22 -3.05963 -0.00046 -0.00443 0.01228 0.00776 -3.05187 D23 0.10305 -0.00045 -0.00660 0.02096 0.01428 0.11733 D24 -0.00142 0.00016 0.00356 -0.00900 -0.00543 -0.00685 D25 -3.12193 0.00016 0.00139 -0.00032 0.00108 -3.12084 D26 3.06292 0.00008 0.00600 -0.01925 -0.01335 3.04957 D27 -0.07898 0.00013 0.00492 -0.01151 -0.00667 -0.08566 D28 0.00224 -0.00013 -0.00209 0.00358 0.00150 0.00374 D29 -3.13967 -0.00008 -0.00316 0.01132 0.00818 -3.13148 D30 0.00096 -0.00008 -0.00306 0.00867 0.00560 0.00656 D31 -3.13465 -0.00003 -0.00305 0.00899 0.00595 -3.12871 D32 3.12141 -0.00009 -0.00088 -0.00007 -0.00099 3.12042 D33 -0.01421 -0.00004 -0.00087 0.00025 -0.00064 -0.01484 D34 -0.00126 -0.00002 0.00100 -0.00279 -0.00179 -0.00304 D35 -3.13934 -0.00002 0.00085 -0.00295 -0.00210 -3.14144 D36 3.13443 -0.00007 0.00099 -0.00309 -0.00211 3.13232 D37 -0.00365 -0.00006 0.00083 -0.00325 -0.00243 -0.00608 D38 0.00200 0.00005 0.00047 -0.00252 -0.00205 -0.00005 D39 -3.13808 0.00000 -0.00011 -0.00088 -0.00099 -3.13907 D40 3.14020 0.00004 0.00062 -0.00237 -0.00175 3.13845 D41 0.00012 -0.00001 0.00004 -0.00073 -0.00069 -0.00058 D42 3.13802 -0.00001 0.00032 0.00013 0.00046 3.13848 D43 -0.00149 -0.00001 0.00025 -0.00021 0.00005 -0.00144 D44 -0.00002 0.00000 0.00017 -0.00004 0.00014 0.00012 D45 -3.13953 0.00000 0.00010 -0.00038 -0.00027 -3.13980 D46 -0.00258 0.00003 0.00012 0.00206 0.00217 -0.00041 D47 3.13932 -0.00003 0.00118 -0.00557 -0.00443 3.13489 D48 3.13744 0.00008 0.00072 0.00034 0.00106 3.13850 D49 -0.00384 0.00003 0.00178 -0.00729 -0.00554 -0.00938 D50 -0.00061 0.00001 -0.00025 0.00149 0.00125 0.00063 D51 3.14090 0.00001 0.00113 -0.00289 -0.00175 3.13914 D52 -3.14064 -0.00004 -0.00085 0.00320 0.00234 -3.13830 D53 0.00087 -0.00005 0.00053 -0.00118 -0.00066 0.00021 D54 0.00099 -0.00001 0.00025 -0.00146 -0.00121 -0.00022 D55 3.14141 -0.00001 0.00054 -0.00197 -0.00143 3.13998 D56 -3.14052 -0.00001 -0.00114 0.00295 0.00180 -3.13872 D57 -0.00010 0.00000 -0.00085 0.00244 0.00159 0.00149 D58 -0.00087 0.00001 -0.00003 0.00065 0.00062 -0.00025 D59 3.14116 -0.00001 -0.00007 -0.00061 -0.00067 3.14048 D60 -3.14128 0.00000 -0.00033 0.00116 0.00083 -3.14045 D61 0.00075 -0.00002 -0.00036 -0.00011 -0.00046 0.00029 D62 0.00039 0.00000 -0.00018 0.00009 -0.00009 0.00030 D63 3.13993 0.00000 -0.00011 0.00043 0.00032 3.14025 D64 3.14158 0.00002 -0.00014 0.00126 0.00112 -3.14049 D65 -0.00207 0.00002 -0.00008 0.00160 0.00153 -0.00054 D66 -0.00579 -0.00003 -0.00059 -0.00091 -0.00150 -0.00728 D67 3.13623 -0.00004 -0.00062 -0.00213 -0.00275 3.13348 D68 -3.13413 -0.00001 -0.00210 0.00428 0.00218 -3.13196 D69 -1.06248 -0.00014 -0.00288 0.00665 0.00377 -1.05871 D70 1.07753 0.00013 -0.00141 0.00216 0.00074 1.07827 D71 -3.00447 -0.00342 -0.10268 -0.10124 -0.20391 3.07480 D72 0.17765 -0.00410 -0.12210 -0.07502 -0.19713 -0.01947 Item Value Threshold Converged? Maximum Force 0.004771 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.392379 0.001800 NO RMS Displacement 0.077057 0.001200 NO Predicted change in Energy=-1.361815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019156 -0.205125 0.110389 2 6 0 0.011639 -0.160621 1.619209 3 6 0 1.165116 -0.536971 2.370769 4 6 0 1.128785 -0.597952 3.743844 5 6 0 -0.062866 -0.295422 4.461932 6 6 0 -1.226512 0.079187 3.715973 7 6 0 -1.151548 0.135365 2.297431 8 1 0 -2.045074 0.415434 1.741017 9 6 0 -2.412402 0.383661 4.428167 10 6 0 -2.461770 0.326319 5.806403 11 6 0 -1.305693 -0.044843 6.538482 12 6 0 -0.130336 -0.349265 5.872198 13 1 0 0.743894 -0.629997 6.452690 14 8 0 -1.276995 -0.122691 7.903900 15 6 0 -2.462834 0.192978 8.616305 16 1 0 -2.218970 0.077468 9.674145 17 1 0 -2.783812 1.226786 8.431232 18 1 0 -3.284462 -0.489205 8.359870 19 1 0 -3.385495 0.567080 6.322350 20 1 0 -3.301393 0.671593 3.871350 21 1 0 2.019080 -0.874752 4.303771 22 1 0 2.089156 -0.752611 1.848389 23 6 0 1.075755 0.685297 -0.518721 24 8 0 1.048156 0.583567 -1.875989 25 1 0 1.706569 1.225293 -2.208779 26 8 0 1.827995 1.442193 0.054635 27 6 0 0.150268 -1.673553 -0.439791 28 1 0 -0.244327 -2.367946 0.306595 29 1 0 -0.413069 -1.788616 -1.369449 30 1 0 1.195252 -1.932582 -0.640169 31 1 0 -0.938899 0.186894 -0.259787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509495 0.000000 3 C 2.555907 1.427231 0.000000 4 C 3.819369 2.439947 1.374908 0.000000 5 C 4.353252 2.846892 2.437057 1.423800 0.000000 6 C 3.825278 2.446823 2.812313 2.450860 1.432082 7 C 2.503924 1.378622 2.413368 2.798175 2.460868 8 H 2.702792 2.139333 3.407195 3.887370 3.440617 9 C 4.990225 3.749995 4.228367 3.737896 2.445939 10 C 6.235543 4.887480 5.069828 4.242701 2.819381 11 C 6.565158 5.093920 4.870002 3.747348 2.432996 12 C 5.765550 4.259537 3.738106 2.485382 1.412905 13 H 6.397698 4.911114 4.104651 2.736241 2.173918 14 O 7.900988 6.415556 6.062266 4.829050 3.653914 15 C 8.869575 7.430168 7.259584 6.104603 4.822572 16 H 9.826214 8.361477 8.072724 6.843400 5.652875 17 H 8.896259 7.492870 7.445407 6.372574 5.047377 18 H 8.890924 7.510576 7.461257 6.387196 5.060647 19 H 7.125756 5.847188 6.127151 5.327731 3.904476 20 H 5.093084 4.091564 4.864368 4.610258 3.431030 21 H 4.693884 3.427342 2.140058 1.087549 2.166826 22 H 2.757768 2.172337 1.083157 2.130488 3.416258 23 C 1.518233 2.533509 3.138643 4.451853 5.202420 24 O 2.372040 3.720832 4.393658 5.743257 6.494323 25 H 3.204996 4.409880 4.936700 6.252341 7.066955 26 O 2.447175 2.883757 3.117848 4.273329 5.100875 27 C 1.573584 2.558839 3.197026 4.429132 5.096230 28 H 2.187628 2.580844 3.098356 4.102803 4.647054 29 H 2.210019 3.429697 4.248119 5.471815 6.029700 30 H 2.220506 3.105733 3.318793 4.583146 5.504052 31 H 1.099354 2.134226 3.445386 4.573878 4.826458 6 7 8 9 10 6 C 0.000000 7 C 1.421631 0.000000 8 H 2.164153 1.089231 0.000000 9 C 1.416426 2.488260 2.712327 0.000000 10 C 2.440663 3.750470 4.087657 1.380311 0.000000 11 C 2.826343 4.247676 4.875881 2.421126 1.417821 12 C 2.456518 3.749226 4.617103 2.798255 2.428236 13 H 3.446021 4.630837 5.574148 3.884379 3.407126 14 O 4.193094 5.613807 6.233832 3.691377 2.450469 15 C 5.055165 6.453755 6.891560 4.192780 2.813064 16 H 6.040264 7.453767 7.942228 5.258465 3.883337 17 H 5.096650 6.440420 6.779603 4.107717 2.793614 18 H 5.111165 6.456978 6.794385 4.120761 2.803943 19 H 3.419423 4.623512 4.775808 2.137401 1.085096 20 H 2.163381 2.717829 2.486418 1.087775 2.137431 21 H 3.433566 3.885694 4.974901 4.608374 4.876320 22 H 3.895305 3.390030 4.297407 5.311345 6.127062 23 C 4.858028 3.632357 3.862488 6.060522 7.256042 24 O 6.057932 4.738883 4.762254 7.194289 8.450142 25 H 6.709635 5.446348 5.507412 7.856419 9.078896 26 O 4.959152 3.951660 4.347273 6.182980 7.261549 27 C 4.715717 3.529772 3.733539 5.873365 7.059544 28 H 4.310105 3.324612 3.612127 5.409182 6.513371 29 H 5.478311 4.206312 4.146839 6.506033 7.756480 30 H 5.374768 4.291080 4.656494 6.638387 7.748209 31 H 3.987605 2.566562 2.297623 4.918012 6.255976 11 12 13 14 15 11 C 0.000000 12 C 1.384945 0.000000 13 H 2.133207 1.086305 0.000000 14 O 1.367937 2.343923 2.539165 0.000000 15 C 2.390163 3.642073 3.954949 1.418937 0.000000 16 H 3.268243 4.358818 4.433604 2.015229 1.091713 17 H 2.717421 4.009180 4.450504 2.090375 1.098197 18 H 2.725883 4.019528 4.459238 2.090972 1.098274 19 H 2.178701 3.411507 4.301376 2.724493 2.500697 20 H 3.407300 3.886019 4.972102 4.581543 4.842195 21 H 4.091063 2.712211 2.510748 4.938688 6.310749 22 H 5.832916 4.613011 4.798369 6.956794 8.210933 23 C 7.483884 6.585501 7.102162 8.782302 9.808807 24 O 8.760070 7.892618 8.422125 10.077269 11.071036 25 H 9.338177 8.435380 8.910100 10.629440 11.646117 26 O 7.353336 6.394405 6.812074 8.584916 9.657843 27 C 7.312237 6.455515 6.996262 8.605779 9.608595 28 H 6.734963 5.921487 6.463090 7.989156 8.973928 29 H 8.146957 7.388716 7.991672 9.461325 10.384774 30 H 7.832709 6.831911 7.225587 9.076829 10.177520 31 H 6.812100 6.208259 6.968246 8.176549 9.005966 16 17 18 19 20 16 H 0.000000 17 H 1.784603 0.000000 18 H 1.784295 1.788957 0.000000 19 H 3.582601 2.290113 2.297266 0.000000 20 H 5.932711 4.622625 4.636222 2.454669 0.000000 21 H 6.907149 6.672344 6.687910 5.946677 5.557482 22 H 8.971701 8.426010 8.446569 7.192337 5.931167 23 C 10.729361 9.761718 9.960940 8.168046 6.199382 24 O 12.013985 11.015285 11.166701 9.320423 7.208205 25 H 12.567070 11.548739 11.812969 9.957034 7.896470 26 O 10.524988 9.564651 9.942054 8.199424 6.439857 27 C 10.534280 9.783447 9.520193 7.952899 5.999967 28 H 9.880802 9.240174 8.810637 7.393959 5.593919 29 H 11.344801 10.524563 10.227072 8.576036 6.470009 30 H 11.049085 10.397350 10.156371 8.701047 6.881522 31 H 10.016664 8.945329 8.958642 7.032418 4.783577 21 22 23 24 25 21 H 0.000000 22 H 2.459416 0.000000 23 C 5.155584 2.949199 0.000000 24 O 6.423303 4.091460 1.361354 0.000000 25 H 6.849902 4.529800 1.883034 0.977788 0.000000 26 O 4.843542 2.846564 1.211402 2.252264 2.277023 27 C 5.160612 3.137385 2.535138 2.821959 3.735598 28 H 4.830120 3.229796 3.427252 3.891736 4.800466 29 H 6.239866 4.205820 3.010079 2.831786 3.779019 30 H 5.122523 2.895569 2.623417 2.807115 3.562886 31 H 5.541011 3.807387 2.091478 2.591880 3.446062 26 27 28 29 30 26 O 0.000000 27 C 3.573107 0.000000 28 H 4.344556 1.093151 0.000000 29 H 4.181927 1.093094 1.781354 0.000000 30 H 3.503174 1.095097 1.777158 1.771799 0.000000 31 H 3.054560 2.163319 2.707477 2.326045 3.031744 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.019149 0.607350 0.288154 2 6 0 -1.590175 0.133675 0.177529 3 6 0 -1.250789 -1.234688 0.399766 4 6 0 0.060101 -1.649331 0.402962 5 6 0 1.123650 -0.726398 0.192569 6 6 0 0.792879 0.649529 -0.027144 7 6 0 -0.573518 1.041952 -0.027506 8 1 0 -0.811945 2.092362 -0.189413 9 6 0 1.848965 1.569161 -0.239798 10 6 0 3.168939 1.165520 -0.239111 11 6 0 3.489011 -0.198439 -0.021428 12 6 0 2.479765 -1.122941 0.190210 13 1 0 2.747237 -2.163035 0.353682 14 8 0 4.771685 -0.673638 -0.007798 15 6 0 5.827854 0.247126 -0.231592 16 1 0 6.750079 -0.335553 -0.188909 17 1 0 5.747955 0.723701 -1.217761 18 1 0 5.858278 1.026130 0.541993 19 1 0 3.954827 1.894739 -0.406600 20 1 0 1.608614 2.616314 -0.409966 21 1 0 0.302871 -2.697471 0.561796 22 1 0 -2.043085 -1.959334 0.542546 23 6 0 -3.965227 -0.084297 -0.677037 24 8 0 -5.238961 0.367230 -0.512690 25 1 0 -5.773251 -0.073154 -1.203100 26 8 0 -3.674051 -0.891757 -1.531859 27 6 0 -3.569074 0.497531 1.758423 28 1 0 -2.728874 0.550867 2.455702 29 1 0 -4.264254 1.313616 1.971925 30 1 0 -4.095751 -0.449315 1.917582 31 1 0 -3.061474 1.670956 0.013325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6033354 0.1888778 0.1824181 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1119.8684525229 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.78D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998879 -0.047318 0.001024 -0.000398 Ang= -5.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.604491132 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0094 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 -0.000290091 -0.008786520 -0.005606533 2 6 -0.000122602 -0.001829768 0.003320088 3 6 -0.002376370 0.002365135 0.002241381 4 6 0.000272908 0.000184978 -0.002183951 5 6 0.000295580 -0.000057371 0.000618644 6 6 -0.000721499 0.000948206 -0.000454749 7 6 0.001070684 0.000009316 -0.000127868 8 1 0.000048605 -0.000001073 0.000530770 9 6 -0.000156813 0.000031430 0.001044771 10 6 -0.000832054 0.000268826 -0.002227778 11 6 0.000505435 -0.000091215 0.000474625 12 6 -0.000784036 0.000075563 0.001167172 13 1 -0.000079054 0.000033251 -0.000063400 14 8 -0.000147056 0.000007699 -0.000200225 15 6 0.000396281 -0.000087485 0.000384512 16 1 0.000365750 -0.000096583 -0.000136910 17 1 0.000046595 -0.000017023 0.000368102 18 1 0.000066883 -0.000045125 0.000265133 19 1 0.000678148 -0.000177163 -0.001180410 20 1 0.000110056 -0.000075458 0.000009061 21 1 -0.000040106 -0.000090226 -0.000302504 22 1 0.001545912 -0.000707245 -0.000957157 23 6 -0.000845770 0.007312968 -0.000522177 24 8 0.001250990 0.001244555 -0.000378718 25 1 -0.000615320 -0.001774917 0.001259647 26 8 0.000272629 -0.002857448 -0.001195248 27 6 -0.000398205 0.006300853 0.003130763 28 1 -0.000671072 -0.000911616 -0.001553317 29 1 0.001432352 -0.000136193 -0.000603021 30 1 -0.000735444 -0.001026450 0.001211383 31 1 0.000456686 -0.000013900 0.001667913 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786520 RMS 0.001790161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004745865 RMS 0.001001665 Search for a local minimum. Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.56D-04 DEPred=-1.36D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.1551D+00 1.2563D+00 Trust test= 7.02D-01 RLast= 4.19D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00248 0.00369 0.00369 0.01157 Eigenvalues --- 0.01513 0.01731 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01776 0.02051 Eigenvalues --- 0.03807 0.04402 0.05704 0.06039 0.08347 Eigenvalues --- 0.09454 0.09571 0.09608 0.10231 0.14357 Eigenvalues --- 0.15873 0.15984 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16045 Eigenvalues --- 0.16100 0.16531 0.19759 0.20522 0.22238 Eigenvalues --- 0.22470 0.23382 0.23550 0.24350 0.24652 Eigenvalues --- 0.24774 0.25029 0.25778 0.26423 0.28432 Eigenvalues --- 0.30446 0.32299 0.32387 0.33427 0.34597 Eigenvalues --- 0.34707 0.34798 0.34809 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34838 Eigenvalues --- 0.34986 0.35940 0.36230 0.38250 0.38632 Eigenvalues --- 0.39123 0.40655 0.41261 0.41681 0.41738 Eigenvalues --- 0.41757 0.41921 0.41962 0.42660 0.47686 Eigenvalues --- 0.66774 0.75207 RFO step: Lambda=-1.13191933D-03 EMin= 1.91228058D-03 Quartic linear search produced a step of -0.17840. Iteration 1 RMS(Cart)= 0.04835996 RMS(Int)= 0.00183173 Iteration 2 RMS(Cart)= 0.00199703 RMS(Int)= 0.00011475 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00011465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85253 0.00260 0.00320 0.01318 0.01638 2.86891 R2 2.86904 0.00270 0.00320 0.00621 0.00941 2.87845 R3 2.97364 -0.00475 -0.00315 -0.00866 -0.01182 2.96183 R4 2.07748 -0.00096 -0.00006 -0.00273 -0.00278 2.07469 R5 2.69708 -0.00139 -0.00084 -0.00171 -0.00247 2.69461 R6 2.60522 -0.00058 0.00037 -0.00080 -0.00036 2.60486 R7 2.59820 -0.00208 -0.00004 -0.00370 -0.00375 2.59445 R8 2.04687 0.00192 0.00033 0.00341 0.00374 2.05061 R9 2.69059 0.00024 -0.00020 0.00032 0.00005 2.69064 R10 2.05517 -0.00017 -0.00006 -0.00038 -0.00043 2.05473 R11 2.70624 0.00015 0.00002 -0.00040 -0.00046 2.70579 R12 2.67000 0.00000 0.00041 -0.00040 0.00001 2.67001 R13 2.68649 -0.00036 -0.00042 0.00014 -0.00027 2.68622 R14 2.67666 -0.00047 0.00025 -0.00119 -0.00094 2.67572 R15 2.05835 -0.00031 -0.00002 -0.00115 -0.00118 2.05717 R16 2.60841 -0.00115 -0.00028 -0.00209 -0.00236 2.60605 R17 2.05560 -0.00011 -0.00008 -0.00025 -0.00033 2.05527 R18 2.67929 0.00177 0.00060 0.00151 0.00211 2.68141 R19 2.05054 -0.00118 -0.00036 -0.00192 -0.00228 2.04826 R20 2.61717 -0.00104 -0.00003 -0.00295 -0.00298 2.61419 R21 2.58503 0.00071 0.00088 -0.00046 0.00041 2.58544 R22 2.05282 -0.00011 -0.00010 -0.00027 -0.00037 2.05245 R23 2.68140 -0.00034 0.00030 -0.00085 -0.00055 2.68085 R24 2.06304 -0.00004 0.00002 -0.00031 -0.00029 2.06275 R25 2.07529 -0.00009 -0.00005 -0.00037 -0.00042 2.07487 R26 2.07544 -0.00008 -0.00005 -0.00034 -0.00039 2.07505 R27 2.57259 -0.00085 0.00068 -0.00324 -0.00256 2.57003 R28 2.28922 -0.00218 -0.00016 -0.00408 -0.00423 2.28499 R29 1.84775 -0.00201 0.00009 -0.00548 -0.00539 1.84237 R30 2.06576 -0.00024 0.00008 -0.00079 -0.00071 2.06505 R31 2.06565 -0.00021 0.00002 0.00082 0.00084 2.06649 R32 2.06943 -0.00068 -0.00040 0.00003 -0.00037 2.06906 A1 1.98271 -0.00194 0.00089 -0.00688 -0.00594 1.97676 A2 1.95779 0.00122 -0.00055 0.00755 0.00699 1.96478 A3 1.89834 -0.00019 -0.00271 -0.00466 -0.00742 1.89093 A4 1.92243 0.00079 0.00446 -0.01249 -0.00800 1.91443 A5 1.83157 0.00010 -0.00431 0.00790 0.00361 1.83518 A6 1.86256 0.00003 0.00179 0.00985 0.01163 1.87419 A7 2.11128 -0.00111 0.00356 0.00108 0.00394 2.11522 A8 2.09702 0.00127 -0.00293 0.00611 0.00248 2.09949 A9 2.07083 -0.00009 -0.00044 -0.00202 -0.00282 2.06801 A10 2.11323 0.00057 -0.00003 0.00268 0.00280 2.11603 A11 2.08060 -0.00029 0.00030 0.00114 0.00135 2.08194 A12 2.08903 -0.00028 -0.00025 -0.00358 -0.00393 2.08510 A13 2.11340 0.00017 0.00055 -0.00019 0.00036 2.11376 A14 2.09882 -0.00034 -0.00074 -0.00100 -0.00174 2.09707 A15 2.07096 0.00017 0.00019 0.00118 0.00137 2.07233 A16 2.06342 -0.00049 -0.00046 -0.00117 -0.00170 2.06172 A17 2.13563 0.00041 0.00051 0.00057 0.00113 2.13676 A18 2.08413 0.00008 -0.00005 0.00059 0.00057 2.08470 A19 2.07973 -0.00025 -0.00016 0.00012 -0.00003 2.07970 A20 2.06533 -0.00007 -0.00006 -0.00002 -0.00009 2.06525 A21 2.13811 0.00032 0.00022 -0.00009 0.00012 2.13823 A22 2.12574 0.00008 0.00054 0.00065 0.00135 2.12708 A23 2.08982 0.00040 -0.00001 0.00272 0.00263 2.09245 A24 2.06761 -0.00048 -0.00053 -0.00334 -0.00396 2.06365 A25 2.12124 0.00002 0.00006 -0.00061 -0.00055 2.12070 A26 2.07574 -0.00007 -0.00005 0.00021 0.00016 2.07590 A27 2.08620 0.00005 -0.00001 0.00041 0.00040 2.08659 A28 2.09125 0.00038 0.00020 0.00068 0.00088 2.09213 A29 2.08978 -0.00091 -0.00051 -0.00296 -0.00347 2.08631 A30 2.10215 0.00053 0.00031 0.00229 0.00260 2.10475 A31 2.09570 -0.00070 -0.00036 -0.00016 -0.00053 2.09517 A32 2.15004 0.00368 0.00145 0.00781 0.00927 2.15931 A33 2.03744 -0.00297 -0.00109 -0.00765 -0.00874 2.02870 A34 2.10871 0.00029 0.00021 -0.00048 -0.00028 2.10842 A35 2.09994 -0.00015 -0.00020 0.00006 -0.00013 2.09980 A36 2.07454 -0.00014 -0.00001 0.00042 0.00042 2.07496 A37 2.06117 0.00474 0.00252 0.00684 0.00936 2.07052 A38 1.85071 -0.00087 -0.00029 -0.00551 -0.00580 1.84490 A39 1.94881 0.00045 0.00021 0.00152 0.00172 1.95054 A40 1.94959 0.00030 0.00018 0.00078 0.00096 1.95055 A41 1.90518 -0.00007 -0.00018 0.00015 -0.00003 1.90515 A42 1.90459 -0.00001 -0.00014 0.00032 0.00017 1.90476 A43 1.90363 0.00016 0.00020 0.00250 0.00270 1.90632 A44 1.93391 0.00059 0.00213 -0.01043 -0.00880 1.92511 A45 2.21740 0.00021 0.00070 0.00700 0.00720 2.22460 A46 2.13076 -0.00071 -0.00277 0.00595 0.00269 2.13345 A47 1.85109 -0.00107 -0.00025 -0.00509 -0.00534 1.84574 A48 1.90072 0.00193 0.00232 0.01192 0.01421 1.91493 A49 1.93120 0.00030 0.00132 0.00267 0.00398 1.93517 A50 1.94358 0.00062 0.00141 0.00332 0.00471 1.94830 A51 1.90477 -0.00100 -0.00158 -0.00669 -0.00829 1.89648 A52 1.89561 -0.00125 -0.00196 -0.00682 -0.00882 1.88679 A53 1.88731 -0.00069 -0.00172 -0.00494 -0.00665 1.88066 D1 -1.04317 -0.00001 0.01442 0.05460 0.06910 -0.97407 D2 2.19644 -0.00088 0.01191 -0.00757 0.00428 2.20072 D3 1.15120 0.00050 0.02083 0.03824 0.05916 1.21035 D4 -1.89238 -0.00037 0.01832 -0.02393 -0.00566 -1.89804 D5 -3.07583 0.00115 0.02098 0.05194 0.07295 -3.00287 D6 0.16378 0.00028 0.01847 -0.01023 0.00814 0.17192 D7 3.12253 0.00007 -0.00807 0.08009 0.07201 -3.08864 D8 -0.06930 0.00196 -0.00689 0.13709 0.13024 0.06095 D9 0.90950 -0.00069 -0.01182 0.08558 0.07376 0.98326 D10 -2.28233 0.00119 -0.01063 0.14258 0.13199 -2.15034 D11 -1.08925 -0.00115 -0.01362 0.07576 0.06209 -1.02717 D12 2.00211 0.00074 -0.01243 0.13276 0.12032 2.12242 D13 0.45280 0.00134 -0.00728 0.02691 0.01966 0.47246 D14 2.54641 0.00151 -0.00691 0.02784 0.02097 2.56738 D15 -1.63713 0.00125 -0.00725 0.02561 0.01839 -1.61874 D16 2.67969 0.00033 -0.00287 0.01367 0.01080 2.69049 D17 -1.50988 0.00051 -0.00251 0.01460 0.01211 -1.49777 D18 0.58976 0.00025 -0.00284 0.01237 0.00953 0.59929 D19 -1.62452 0.00085 -0.00478 0.02206 0.01725 -1.60728 D20 0.46909 0.00102 -0.00441 0.02300 0.01855 0.48764 D21 2.56874 0.00076 -0.00475 0.02077 0.01597 2.58471 D22 -3.05187 -0.00066 -0.00138 -0.04456 -0.04589 -3.09776 D23 0.11733 -0.00082 -0.00255 -0.05447 -0.05698 0.06035 D24 -0.00685 0.00027 0.00097 0.01714 0.01807 0.01122 D25 -3.12084 0.00011 -0.00019 0.00723 0.00698 -3.11386 D26 3.04957 0.00066 0.00238 0.04840 0.05074 3.10031 D27 -0.08566 0.00051 0.00119 0.04235 0.04348 -0.04218 D28 0.00374 -0.00013 -0.00027 -0.01250 -0.01271 -0.00897 D29 -3.13148 -0.00029 -0.00146 -0.01855 -0.01997 3.13173 D30 0.00656 -0.00022 -0.00100 -0.00994 -0.01093 -0.00438 D31 -3.12871 -0.00019 -0.00106 -0.00880 -0.00986 -3.13856 D32 3.12042 -0.00006 0.00018 0.00009 0.00025 3.12067 D33 -0.01484 -0.00003 0.00011 0.00123 0.00133 -0.01351 D34 -0.00304 0.00001 0.00032 -0.00194 -0.00163 -0.00468 D35 -3.14144 0.00001 0.00037 -0.00168 -0.00131 3.14043 D36 3.13232 -0.00001 0.00038 -0.00308 -0.00271 3.12961 D37 -0.00608 -0.00001 0.00043 -0.00282 -0.00239 -0.00847 D38 -0.00005 0.00013 0.00037 0.00650 0.00685 0.00681 D39 -3.13907 0.00002 0.00018 0.00160 0.00177 -3.13730 D40 3.13845 0.00013 0.00031 0.00624 0.00654 -3.13819 D41 -0.00058 0.00002 0.00012 0.00135 0.00146 0.00089 D42 3.13848 -0.00001 -0.00008 -0.00115 -0.00122 3.13726 D43 -0.00144 -0.00001 -0.00001 -0.00104 -0.00104 -0.00248 D44 0.00012 -0.00001 -0.00002 -0.00088 -0.00090 -0.00078 D45 -3.13980 -0.00001 0.00005 -0.00077 -0.00072 -3.14052 D46 -0.00041 -0.00007 -0.00039 0.00087 0.00048 0.00007 D47 3.13489 0.00009 0.00079 0.00687 0.00765 -3.14065 D48 3.13850 0.00005 -0.00019 0.00598 0.00578 -3.13890 D49 -0.00938 0.00021 0.00099 0.01198 0.01295 0.00357 D50 0.00063 -0.00002 -0.00022 -0.00137 -0.00159 -0.00095 D51 3.13914 0.00005 0.00031 0.00112 0.00144 3.14058 D52 -3.13830 -0.00014 -0.00042 -0.00644 -0.00685 3.13804 D53 0.00021 -0.00006 0.00012 -0.00394 -0.00382 -0.00361 D54 -0.00022 0.00002 0.00022 0.00088 0.00110 0.00087 D55 3.13998 0.00005 0.00025 0.00189 0.00214 -3.14106 D56 -3.13872 -0.00005 -0.00032 -0.00163 -0.00195 -3.14066 D57 0.00149 -0.00003 -0.00028 -0.00062 -0.00090 0.00059 D58 -0.00025 -0.00002 -0.00011 -0.00036 -0.00047 -0.00073 D59 3.14048 0.00003 0.00012 0.00129 0.00142 -3.14128 D60 -3.14045 -0.00004 -0.00015 -0.00137 -0.00153 3.14121 D61 0.00029 0.00000 0.00008 0.00028 0.00037 0.00066 D62 0.00030 0.00001 0.00002 0.00037 0.00039 0.00069 D63 3.14025 0.00001 -0.00006 0.00026 0.00021 3.14046 D64 -3.14049 -0.00004 -0.00020 -0.00119 -0.00138 3.14132 D65 -0.00054 -0.00003 -0.00027 -0.00129 -0.00156 -0.00210 D66 -0.00728 -0.00006 0.00027 -0.00741 -0.00715 -0.01443 D67 3.13348 -0.00002 0.00049 -0.00581 -0.00532 3.12816 D68 -3.13196 -0.00005 -0.00039 -0.00661 -0.00700 -3.13895 D69 -1.05871 -0.00041 -0.00067 -0.00896 -0.00964 -1.06835 D70 1.07827 0.00033 -0.00013 -0.00405 -0.00418 1.07409 D71 3.07480 0.00167 0.03638 -0.00231 0.03399 3.10879 D72 -0.01947 -0.00013 0.03517 -0.05607 -0.02083 -0.04030 Item Value Threshold Converged? Maximum Force 0.004746 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.258356 0.001800 NO RMS Displacement 0.048264 0.001200 NO Predicted change in Energy=-6.702489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016119 -0.218932 0.100483 2 6 0 -0.005541 -0.209123 1.618460 3 6 0 1.156061 -0.541379 2.375791 4 6 0 1.123902 -0.582417 3.747725 5 6 0 -0.070767 -0.289134 4.464684 6 6 0 -1.240455 0.056655 3.714732 7 6 0 -1.169495 0.086084 2.295322 8 1 0 -2.067398 0.351764 1.740118 9 6 0 -2.429481 0.354288 4.423596 10 6 0 -2.476098 0.315363 5.801319 11 6 0 -1.313269 -0.028203 6.538327 12 6 0 -0.135591 -0.324293 5.875668 13 1 0 0.743400 -0.583820 6.458468 14 8 0 -1.270925 -0.091232 7.904374 15 6 0 -2.446144 0.218933 8.635955 16 1 0 -2.177854 0.105620 9.687947 17 1 0 -2.776250 1.250779 8.457427 18 1 0 -3.267536 -0.469786 8.397773 19 1 0 -3.403591 0.548617 6.311385 20 1 0 -3.323602 0.619114 3.863867 21 1 0 2.020972 -0.835163 4.307766 22 1 0 2.085973 -0.750625 1.857138 23 6 0 1.100285 0.672376 -0.491404 24 8 0 1.023040 0.671035 -1.849208 25 1 0 1.720241 1.280260 -2.154594 26 8 0 1.939346 1.305477 0.106285 27 6 0 0.140926 -1.665355 -0.490121 28 1 0 -0.280126 -2.388256 0.212936 29 1 0 -0.396320 -1.746489 -1.439125 30 1 0 1.185452 -1.937684 -0.673447 31 1 0 -0.930913 0.202489 -0.261287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518164 0.000000 3 C 2.565242 1.425925 0.000000 4 C 3.829057 2.439007 1.372924 0.000000 5 C 4.365630 2.848095 2.435612 1.423825 0.000000 6 C 3.836369 2.447449 2.809572 2.449425 1.431841 7 C 2.513172 1.378433 2.410061 2.795717 2.460513 8 H 2.712036 2.140246 3.404772 3.884272 3.438102 9 C 4.999885 3.749894 4.225143 3.736408 2.445243 10 C 6.244690 4.886210 5.065651 4.240667 2.817380 11 C 6.576435 5.093916 4.866996 3.746254 2.431439 12 C 5.778138 4.260750 3.736927 2.486180 1.412910 13 H 6.409840 4.911923 4.103698 2.737318 2.173679 14 O 7.910342 6.413097 6.054595 4.822260 3.648426 15 C 8.894310 7.442111 7.262479 6.105914 4.827013 16 H 9.840646 8.362692 8.062333 6.830902 5.646071 17 H 8.932855 7.521942 7.460643 6.383815 5.062901 18 H 8.926945 7.527791 7.472456 6.396902 5.071603 19 H 7.131539 5.843326 6.121063 5.324451 3.901262 20 H 5.100894 4.091132 4.860914 4.608411 3.430281 21 H 4.701107 3.425061 2.137032 1.087319 2.167520 22 H 2.766375 2.173620 1.085137 2.127955 3.415230 23 C 1.523212 2.539964 3.114020 4.421004 5.182535 24 O 2.367958 3.722550 4.397529 5.736460 6.479473 25 H 3.199527 4.408233 4.915390 6.217921 7.034596 26 O 2.454110 2.891932 3.029038 4.182006 5.057566 27 C 1.567332 2.566744 3.241492 4.483116 5.146735 28 H 2.192345 2.607588 3.186147 4.210354 4.746315 29 H 2.207698 3.444565 4.291359 5.528973 6.089731 30 H 2.218201 3.107929 3.353861 4.624640 5.540414 31 H 1.097881 2.135225 3.444267 4.572801 4.828700 6 7 8 9 10 6 C 0.000000 7 C 1.421487 0.000000 8 H 2.161024 1.088608 0.000000 9 C 1.415930 2.487780 2.707797 0.000000 10 C 2.438768 3.748573 4.081876 1.379061 0.000000 11 C 2.825809 4.246979 4.871950 2.421636 1.418940 12 C 2.456723 3.749166 4.614293 2.798377 2.427480 13 H 3.445864 4.630305 5.571241 3.884318 3.406691 14 O 4.192362 5.612771 6.231265 3.695478 2.457764 15 C 5.069365 6.469244 6.907507 4.214566 2.836434 16 H 6.046520 7.461104 7.952406 5.276224 3.903692 17 H 5.126183 6.473772 6.814172 4.146774 2.831961 18 H 5.130016 6.476934 6.814663 4.144335 2.825668 19 H 3.415229 4.618862 4.766617 2.133167 1.083890 20 H 2.162892 2.717468 2.481901 1.087603 2.136410 21 H 3.432774 3.883002 4.971557 4.608117 4.876274 22 H 3.894545 3.389714 4.298773 5.310072 6.124164 23 C 4.852809 3.641631 3.888020 6.059509 7.246816 24 O 6.038071 4.725093 4.747210 7.167168 8.420276 25 H 6.686696 5.438600 5.511542 7.832636 9.046371 26 O 4.969062 3.992955 4.430911 6.215350 7.273918 27 C 4.749139 3.541670 3.730875 5.901742 7.096074 28 H 4.377488 3.354052 3.610310 5.465431 6.584974 29 H 5.525046 4.231101 4.159658 6.551222 7.810297 30 H 5.396158 4.295928 4.652730 6.655879 7.772114 31 H 3.990715 2.570354 2.306405 4.921064 6.257438 11 12 13 14 15 11 C 0.000000 12 C 1.383370 0.000000 13 H 2.131895 1.086111 0.000000 14 O 1.368155 2.336440 2.528002 0.000000 15 C 2.396773 3.640458 3.944497 1.418645 0.000000 16 H 3.268871 4.346163 4.408921 2.010572 1.091561 17 H 2.731127 4.014899 4.444045 2.091139 1.097974 18 H 2.733440 4.023836 4.456626 2.091220 1.098067 19 H 2.180291 3.410519 4.301346 2.737752 2.535552 20 H 3.407814 3.885970 4.971871 4.587349 4.868562 21 H 4.091913 2.714788 2.514137 4.932100 6.308682 22 H 5.830118 4.611473 4.796098 6.947851 8.211728 23 C 7.465466 6.562038 7.071500 8.757558 9.802625 24 O 8.734874 7.874440 8.406565 10.048666 11.053428 25 H 9.299523 8.396654 8.866444 10.583520 11.615555 26 O 7.330032 6.344075 6.734237 8.547913 9.652376 27 C 7.361660 6.511388 7.058015 8.656716 9.671025 28 H 6.829921 6.028878 6.581053 8.088030 9.079445 29 H 8.211763 7.456327 8.063667 9.529207 10.467660 30 H 7.867618 6.873069 7.272727 9.111651 10.222741 31 H 6.814262 6.210656 6.969699 8.178013 9.025359 16 17 18 19 20 16 H 0.000000 17 H 1.784278 0.000000 18 H 1.784110 1.790324 0.000000 19 H 3.619371 2.343520 2.325654 0.000000 20 H 5.957878 4.668981 4.663169 2.449839 0.000000 21 H 6.889235 6.677139 6.695519 5.946026 5.556657 22 H 8.957395 8.438640 8.456881 7.187743 5.930147 23 C 10.709182 9.769527 9.969948 8.159543 6.208220 24 O 11.986299 10.999884 11.167414 9.284682 7.178804 25 H 12.522806 11.525376 11.802246 9.922789 7.880313 26 O 10.497582 9.590694 9.950474 8.223325 6.503010 27 C 10.588019 9.852531 9.593834 7.982841 6.014895 28 H 9.979810 9.351195 8.921698 7.454686 5.624617 29 H 11.419978 10.610816 10.326588 8.624476 6.502829 30 H 11.083564 10.451518 10.211310 8.719454 6.888831 31 H 10.027536 8.973302 8.993946 7.030928 4.787007 21 22 23 24 25 21 H 0.000000 22 H 2.452947 0.000000 23 C 5.113939 2.917561 0.000000 24 O 6.416606 4.109495 1.360000 0.000000 25 H 6.806434 4.511346 1.876184 0.974938 0.000000 26 O 4.716083 2.704540 1.209162 2.250798 2.271611 27 C 5.219531 3.182698 2.526927 2.843231 3.733812 28 H 4.947199 3.314161 3.430612 3.912792 4.802569 29 H 6.300838 4.244865 2.998151 2.833226 3.762038 30 H 5.169731 2.936649 2.617787 2.866044 3.582591 31 H 5.537742 3.807591 2.097501 2.561047 3.431445 26 27 28 29 30 26 O 0.000000 27 C 3.523614 0.000000 28 H 4.310579 1.092776 0.000000 29 H 4.142236 1.093538 1.776139 0.000000 30 H 3.419712 1.094900 1.771047 1.767716 0.000000 31 H 3.096785 2.165651 2.713001 2.339147 3.037963 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.030725 0.632400 0.259690 2 6 0 -1.588690 0.160233 0.210561 3 6 0 -1.249711 -1.203974 0.449927 4 6 0 0.057947 -1.622197 0.456093 5 6 0 1.123676 -0.708479 0.218145 6 6 0 0.794240 0.661868 -0.034421 7 6 0 -0.570890 1.058136 -0.030131 8 1 0 -0.804408 2.103430 -0.224798 9 6 0 1.850454 1.573186 -0.276841 10 6 0 3.168289 1.166861 -0.272044 11 6 0 3.487713 -0.192660 -0.020925 12 6 0 2.478870 -1.108182 0.219418 13 1 0 2.744610 -2.144191 0.408377 14 8 0 4.765632 -0.680731 0.002731 15 6 0 5.838755 0.211023 -0.253655 16 1 0 6.746382 -0.391521 -0.185384 17 1 0 5.772249 0.649780 -1.257954 18 1 0 5.884940 1.016991 0.490679 19 1 0 3.951640 1.891736 -0.461078 20 1 0 1.611429 2.616325 -0.470768 21 1 0 0.296243 -2.667409 0.637778 22 1 0 -2.042095 -1.926727 0.615088 23 6 0 -3.948334 -0.138111 -0.680777 24 8 0 -5.206749 0.375879 -0.638273 25 1 0 -5.725898 -0.141646 -1.281046 26 8 0 -3.660130 -1.081305 -1.380347 27 6 0 -3.622240 0.609378 1.710934 28 1 0 -2.816589 0.729539 2.439388 29 1 0 -4.343818 1.419106 1.850542 30 1 0 -4.134659 -0.334698 1.922959 31 1 0 -3.066171 1.671651 -0.092510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5955874 0.1893084 0.1820961 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1119.7959613766 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.76D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.026623 0.001024 -0.000146 Ang= 3.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.605149214 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0094 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 -0.000404812 -0.004761185 0.000352545 2 6 0.001339645 0.002198586 -0.000225439 3 6 0.000004525 -0.000813300 -0.000419091 4 6 -0.000331593 0.000017131 -0.000254280 5 6 0.000687078 -0.000111666 0.000389128 6 6 -0.000397514 -0.000256951 -0.000726659 7 6 0.000452818 -0.000003571 -0.000359113 8 1 -0.000254918 0.000001795 -0.000054236 9 6 -0.000041523 -0.000019642 0.000368729 10 6 -0.000239439 0.000159897 -0.000288180 11 6 0.000114426 -0.000111852 0.001036522 12 6 0.000027415 0.000088124 -0.000378526 13 1 -0.000018960 0.000019586 0.000013355 14 8 -0.000614100 0.000224083 -0.000396338 15 6 0.000737768 -0.000311486 -0.000120250 16 1 -0.000148274 0.000041177 0.000155371 17 1 -0.000122463 0.000089113 -0.000059575 18 1 -0.000138553 0.000008395 0.000100642 19 1 -0.000007271 0.000044566 0.000044767 20 1 -0.000023415 -0.000020071 -0.000005038 21 1 0.000034270 0.000000066 -0.000062404 22 1 -0.000013437 -0.000064773 -0.000303461 23 6 -0.001310861 -0.001543763 -0.000317999 24 8 -0.000769859 0.001872304 -0.000086112 25 1 0.001187786 -0.000205912 -0.000598441 26 8 0.000647189 0.001046858 -0.000244265 27 6 -0.000167664 0.003357845 0.000902905 28 1 -0.001079229 -0.000001465 -0.000270491 29 1 0.001289969 0.000534749 -0.000489536 30 1 -0.000092770 -0.000560214 0.001340701 31 1 -0.000346237 -0.000918426 0.000954770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004761185 RMS 0.000846755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644767 RMS 0.000492786 Search for a local minimum. Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -6.58D-04 DEPred=-6.70D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.1551D+00 9.2323D-01 Trust test= 9.82D-01 RLast= 3.08D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00283 0.00369 0.00373 0.01349 Eigenvalues --- 0.01515 0.01721 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01803 0.02329 Eigenvalues --- 0.03578 0.04515 0.05696 0.05944 0.08305 Eigenvalues --- 0.09420 0.09511 0.09590 0.10265 0.14101 Eigenvalues --- 0.15873 0.15976 0.15992 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16017 0.16041 Eigenvalues --- 0.16106 0.16554 0.19481 0.20527 0.22243 Eigenvalues --- 0.22510 0.23366 0.23597 0.24379 0.24625 Eigenvalues --- 0.24777 0.25042 0.25725 0.26942 0.29282 Eigenvalues --- 0.30186 0.32305 0.32419 0.33670 0.34580 Eigenvalues --- 0.34708 0.34799 0.34807 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34820 0.34833 Eigenvalues --- 0.35099 0.35953 0.36001 0.38271 0.38631 Eigenvalues --- 0.39257 0.40698 0.41232 0.41664 0.41743 Eigenvalues --- 0.41753 0.41872 0.41980 0.43237 0.49043 Eigenvalues --- 0.64835 0.75946 RFO step: Lambda=-8.03571459D-04 EMin= 1.26470583D-03 Quartic linear search produced a step of 0.10536. Iteration 1 RMS(Cart)= 0.09164413 RMS(Int)= 0.00259035 Iteration 2 RMS(Cart)= 0.00465175 RMS(Int)= 0.00004085 Iteration 3 RMS(Cart)= 0.00001808 RMS(Int)= 0.00003876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86891 -0.00155 0.00173 -0.00377 -0.00205 2.86687 R2 2.87845 0.00100 0.00099 0.00197 0.00297 2.88142 R3 2.96183 -0.00364 -0.00124 -0.00031 -0.00155 2.96027 R4 2.07469 -0.00037 -0.00029 -0.00266 -0.00295 2.07174 R5 2.69461 -0.00052 -0.00026 0.00058 0.00033 2.69494 R6 2.60486 -0.00044 -0.00004 -0.00204 -0.00207 2.60279 R7 2.59445 0.00002 -0.00040 -0.00206 -0.00245 2.59200 R8 2.05061 0.00015 0.00039 0.00153 0.00192 2.05254 R9 2.69064 0.00026 0.00001 0.00129 0.00129 2.69193 R10 2.05473 0.00000 -0.00005 -0.00017 -0.00022 2.05452 R11 2.70579 0.00050 -0.00005 0.00018 0.00012 2.70591 R12 2.67001 0.00017 0.00000 -0.00065 -0.00065 2.66937 R13 2.68622 -0.00019 -0.00003 0.00077 0.00074 2.68696 R14 2.67572 0.00030 -0.00010 -0.00074 -0.00084 2.67488 R15 2.05717 0.00024 -0.00012 -0.00008 -0.00020 2.05697 R16 2.60605 -0.00006 -0.00025 -0.00033 -0.00058 2.60547 R17 2.05527 0.00002 -0.00003 0.00000 -0.00003 2.05524 R18 2.68141 0.00025 0.00022 -0.00004 0.00018 2.68159 R19 2.04826 0.00004 -0.00024 -0.00042 -0.00066 2.04760 R20 2.61419 0.00055 -0.00031 -0.00033 -0.00064 2.61355 R21 2.58544 -0.00033 0.00004 -0.00101 -0.00097 2.58447 R22 2.05245 -0.00001 -0.00004 0.00004 0.00000 2.05245 R23 2.68085 -0.00027 -0.00006 -0.00074 -0.00080 2.68005 R24 2.06275 0.00011 -0.00003 -0.00001 -0.00004 2.06271 R25 2.07487 0.00013 -0.00004 0.00007 0.00003 2.07490 R26 2.07505 0.00008 -0.00004 -0.00003 -0.00007 2.07498 R27 2.57003 0.00065 -0.00027 0.00019 -0.00008 2.56995 R28 2.28499 0.00088 -0.00045 -0.00098 -0.00143 2.28355 R29 1.84237 0.00091 -0.00057 -0.00087 -0.00144 1.84093 R30 2.06505 0.00024 -0.00007 -0.00019 -0.00026 2.06479 R31 2.06649 -0.00025 0.00009 -0.00046 -0.00037 2.06612 R32 2.06906 -0.00017 -0.00004 0.00008 0.00004 2.06910 A1 1.97676 -0.00041 -0.00063 -0.00844 -0.00910 1.96766 A2 1.96478 0.00020 0.00074 0.00619 0.00676 1.97155 A3 1.89093 0.00001 -0.00078 0.00419 0.00340 1.89432 A4 1.91443 0.00029 -0.00084 -0.01633 -0.01719 1.89724 A5 1.83518 -0.00001 0.00038 0.01419 0.01463 1.84981 A6 1.87419 -0.00009 0.00122 0.00175 0.00301 1.87719 A7 2.11522 -0.00042 0.00041 -0.01008 -0.00974 2.10548 A8 2.09949 -0.00024 0.00026 0.00870 0.00889 2.10838 A9 2.06801 0.00065 -0.00030 0.00122 0.00089 2.06890 A10 2.11603 -0.00037 0.00029 0.00044 0.00074 2.11677 A11 2.08194 -0.00009 0.00014 -0.00100 -0.00087 2.08108 A12 2.08510 0.00045 -0.00041 0.00060 0.00017 2.08527 A13 2.11376 0.00011 0.00004 -0.00094 -0.00090 2.11286 A14 2.09707 -0.00013 -0.00018 0.00063 0.00045 2.09752 A15 2.07233 0.00002 0.00014 0.00032 0.00046 2.07279 A16 2.06172 -0.00015 -0.00018 0.00027 0.00008 2.06180 A17 2.13676 0.00037 0.00012 -0.00005 0.00007 2.13683 A18 2.08470 -0.00022 0.00006 -0.00021 -0.00014 2.08456 A19 2.07970 -0.00010 0.00000 0.00020 0.00020 2.07990 A20 2.06525 -0.00004 -0.00001 0.00023 0.00022 2.06546 A21 2.13823 0.00014 0.00001 -0.00043 -0.00042 2.13782 A22 2.12708 -0.00014 0.00014 -0.00113 -0.00097 2.12611 A23 2.09245 0.00015 0.00028 0.00176 0.00202 2.09447 A24 2.06365 -0.00001 -0.00042 -0.00062 -0.00105 2.06260 A25 2.12070 0.00020 -0.00006 -0.00004 -0.00010 2.12060 A26 2.07590 -0.00009 0.00002 0.00020 0.00021 2.07611 A27 2.08659 -0.00010 0.00004 -0.00016 -0.00012 2.08648 A28 2.09213 0.00002 0.00009 -0.00011 -0.00001 2.09211 A29 2.08631 0.00002 -0.00037 -0.00064 -0.00101 2.08530 A30 2.10475 -0.00004 0.00027 0.00075 0.00102 2.10577 A31 2.09517 -0.00018 -0.00006 0.00007 0.00002 2.09519 A32 2.15931 -0.00005 0.00098 0.00160 0.00258 2.16189 A33 2.02870 0.00024 -0.00092 -0.00168 -0.00260 2.02611 A34 2.10842 0.00024 -0.00003 0.00005 0.00002 2.10845 A35 2.09980 -0.00009 -0.00001 0.00011 0.00009 2.09990 A36 2.07496 -0.00014 0.00004 -0.00016 -0.00011 2.07484 A37 2.07052 0.00043 0.00099 0.00063 0.00162 2.07214 A38 1.84490 0.00027 -0.00061 -0.00127 -0.00188 1.84302 A39 1.95054 -0.00002 0.00018 -0.00001 0.00017 1.95071 A40 1.95055 0.00015 0.00010 0.00073 0.00083 1.95138 A41 1.90515 -0.00008 0.00000 0.00034 0.00033 1.90548 A42 1.90476 -0.00017 0.00002 -0.00021 -0.00019 1.90457 A43 1.90632 -0.00015 0.00028 0.00037 0.00065 1.90698 A44 1.92511 0.00145 -0.00093 -0.00357 -0.00472 1.92039 A45 2.22460 0.00018 0.00076 0.00300 0.00354 2.22814 A46 2.13345 -0.00163 0.00028 0.00037 0.00044 2.13389 A47 1.84574 0.00054 -0.00056 0.00231 0.00175 1.84749 A48 1.91493 -0.00009 0.00150 0.00195 0.00344 1.91837 A49 1.93517 -0.00015 0.00042 -0.00273 -0.00231 1.93286 A50 1.94830 0.00011 0.00050 -0.00011 0.00038 1.94868 A51 1.89648 0.00021 -0.00087 0.00077 -0.00011 1.89637 A52 1.88679 -0.00010 -0.00093 -0.00111 -0.00204 1.88475 A53 1.88066 0.00002 -0.00070 0.00127 0.00057 1.88123 D1 -0.97407 -0.00057 0.00728 -0.11642 -0.10912 -1.08319 D2 2.20072 -0.00020 0.00045 -0.11112 -0.11066 2.09006 D3 1.21035 -0.00035 0.00623 -0.14037 -0.13416 1.07619 D4 -1.89804 0.00003 -0.00060 -0.13507 -0.13570 -2.03374 D5 -3.00287 -0.00033 0.00769 -0.13172 -0.12402 -3.12690 D6 0.17192 0.00005 0.00086 -0.12642 -0.12556 0.04636 D7 -3.08864 0.00067 0.00759 0.13571 0.14337 -2.94527 D8 0.06095 0.00021 0.01372 0.16347 0.17728 0.23823 D9 0.98326 0.00048 0.00777 0.14705 0.15471 1.13797 D10 -2.15034 0.00003 0.01391 0.17481 0.18863 -1.96171 D11 -1.02717 0.00045 0.00654 0.14524 0.15179 -0.87538 D12 2.12242 0.00000 0.01268 0.17300 0.18570 2.30813 D13 0.47246 0.00086 0.00207 0.04994 0.05202 0.52448 D14 2.56738 0.00097 0.00221 0.05042 0.05264 2.62003 D15 -1.61874 0.00097 0.00194 0.05011 0.05206 -1.56669 D16 2.69049 0.00070 0.00114 0.03055 0.03168 2.72217 D17 -1.49777 0.00081 0.00128 0.03103 0.03230 -1.46547 D18 0.59929 0.00081 0.00100 0.03072 0.03171 0.63100 D19 -1.60728 0.00079 0.00182 0.03997 0.04178 -1.56550 D20 0.48764 0.00089 0.00195 0.04046 0.04240 0.53005 D21 2.58471 0.00090 0.00168 0.04014 0.04181 2.62652 D22 -3.09776 0.00021 -0.00484 -0.00034 -0.00517 -3.10293 D23 0.06035 0.00020 -0.00600 -0.00314 -0.00913 0.05121 D24 0.01122 -0.00017 0.00190 -0.00540 -0.00351 0.00771 D25 -3.11386 -0.00018 0.00074 -0.00820 -0.00747 -3.12133 D26 3.10031 -0.00028 0.00535 -0.00175 0.00360 3.10391 D27 -0.04218 -0.00020 0.00458 0.00078 0.00536 -0.03681 D28 -0.00897 0.00010 -0.00134 0.00363 0.00230 -0.00667 D29 3.13173 0.00018 -0.00210 0.00616 0.00406 3.13579 D30 -0.00438 0.00010 -0.00115 0.00253 0.00138 -0.00300 D31 -3.13856 0.00006 -0.00104 0.00114 0.00010 -3.13846 D32 3.12067 0.00010 0.00003 0.00532 0.00534 3.12602 D33 -0.01351 0.00006 0.00014 0.00392 0.00406 -0.00945 D34 -0.00468 0.00005 -0.00017 0.00211 0.00194 -0.00273 D35 3.14043 0.00000 -0.00014 -0.00140 -0.00154 3.13889 D36 3.12961 0.00009 -0.00029 0.00349 0.00320 3.13282 D37 -0.00847 0.00004 -0.00025 -0.00003 -0.00028 -0.00875 D38 0.00681 -0.00012 0.00072 -0.00381 -0.00309 0.00372 D39 -3.13730 -0.00006 0.00019 -0.00382 -0.00364 -3.14094 D40 -3.13819 -0.00007 0.00069 -0.00040 0.00029 -3.13790 D41 0.00089 -0.00001 0.00015 -0.00042 -0.00026 0.00063 D42 3.13726 0.00007 -0.00013 0.00400 0.00387 3.14113 D43 -0.00248 0.00004 -0.00011 0.00259 0.00248 0.00000 D44 -0.00078 0.00002 -0.00009 0.00044 0.00035 -0.00043 D45 -3.14052 -0.00001 -0.00008 -0.00097 -0.00105 -3.14156 D46 0.00007 0.00004 0.00005 0.00093 0.00098 0.00105 D47 -3.14065 -0.00004 0.00081 -0.00156 -0.00075 -3.14140 D48 -3.13890 -0.00002 0.00061 0.00094 0.00155 -3.13735 D49 0.00357 -0.00010 0.00136 -0.00155 -0.00018 0.00339 D50 -0.00095 0.00001 -0.00017 0.00081 0.00065 -0.00031 D51 3.14058 -0.00001 0.00015 0.00022 0.00037 3.14095 D52 3.13804 0.00007 -0.00072 0.00080 0.00008 3.13811 D53 -0.00361 0.00005 -0.00040 0.00020 -0.00020 -0.00381 D54 0.00087 -0.00002 0.00012 -0.00121 -0.00109 -0.00022 D55 -3.14106 -0.00003 0.00023 -0.00095 -0.00073 3.14140 D56 -3.14066 0.00000 -0.00021 -0.00061 -0.00081 -3.14147 D57 0.00059 0.00000 -0.00009 -0.00035 -0.00045 0.00014 D58 -0.00073 0.00002 -0.00005 0.00120 0.00115 0.00042 D59 -3.14128 0.00001 0.00015 0.00086 0.00101 -3.14027 D60 3.14121 0.00003 -0.00016 0.00095 0.00078 -3.14119 D61 0.00066 0.00002 0.00004 0.00060 0.00064 0.00130 D62 0.00069 -0.00002 0.00004 -0.00082 -0.00078 -0.00009 D63 3.14046 0.00000 0.00002 0.00057 0.00059 3.14104 D64 3.14132 -0.00001 -0.00015 -0.00050 -0.00065 3.14067 D65 -0.00210 0.00001 -0.00016 0.00089 0.00073 -0.00138 D66 -0.01443 0.00010 -0.00075 0.01571 0.01496 0.00053 D67 3.12816 0.00009 -0.00056 0.01538 0.01482 -3.14020 D68 -3.13895 0.00007 -0.00074 0.01439 0.01365 -3.12530 D69 -1.06835 0.00012 -0.00102 0.01402 0.01300 -1.05535 D70 1.07409 0.00003 -0.00044 0.01502 0.01458 1.08867 D71 3.10879 0.00062 0.00358 0.02538 0.02892 3.13771 D72 -0.04030 0.00106 -0.00219 -0.00066 -0.00281 -0.04311 Item Value Threshold Converged? Maximum Force 0.003645 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.360301 0.001800 NO RMS Displacement 0.091455 0.001200 NO Predicted change in Energy=-5.060161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006749 -0.262355 0.098417 2 6 0 -0.027076 -0.250996 1.615078 3 6 0 1.121603 -0.630129 2.370432 4 6 0 1.091961 -0.667890 3.741217 5 6 0 -0.088976 -0.325436 4.460480 6 6 0 -1.246252 0.063568 3.712323 7 6 0 -1.177089 0.089321 2.292362 8 1 0 -2.066177 0.387629 1.739761 9 6 0 -2.421914 0.405560 4.422575 10 6 0 -2.467547 0.369617 5.800104 11 6 0 -1.317271 -0.017413 6.535451 12 6 0 -0.152771 -0.357330 5.871246 13 1 0 0.716475 -0.650212 6.452853 14 8 0 -1.271928 -0.082970 7.900768 15 6 0 -2.435996 0.252241 8.638287 16 1 0 -2.159187 0.144323 9.688615 17 1 0 -2.751367 1.287508 8.452965 18 1 0 -3.269995 -0.426036 8.414551 19 1 0 -3.384868 0.638253 6.310418 20 1 0 -3.306555 0.703070 3.864239 21 1 0 1.979138 -0.956768 4.299320 22 1 0 2.040163 -0.882356 1.848548 23 6 0 1.034846 0.706490 -0.475440 24 8 0 0.852682 0.838473 -1.816667 25 1 0 1.533055 1.467690 -2.116995 26 8 0 1.929066 1.267791 0.112400 27 6 0 0.272364 -1.687049 -0.496267 28 1 0 -0.128579 -2.450905 0.174275 29 1 0 -0.205656 -1.793973 -1.473744 30 1 0 1.342819 -1.878034 -0.624748 31 1 0 -0.967354 0.075278 -0.274467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517081 0.000000 3 C 2.557383 1.426101 0.000000 4 C 3.822582 2.438547 1.371626 0.000000 5 C 4.363569 2.847049 2.434470 1.424509 0.000000 6 C 3.838821 2.446176 2.808670 2.450124 1.431905 7 C 2.517646 1.377337 2.409914 2.796629 2.461046 8 H 2.722776 2.140402 3.405220 3.885072 3.438038 9 C 5.004283 3.748113 4.223797 3.736825 2.445076 10 C 6.247460 4.884209 5.064005 4.240935 2.816965 11 C 6.576354 5.092075 4.865277 3.746367 2.430862 12 C 5.775813 4.259351 3.735525 2.486529 1.412567 13 H 6.405700 4.910836 4.102523 2.737567 2.173426 14 O 7.908468 6.409976 6.050867 4.819955 3.646059 15 C 8.897257 7.441882 7.260930 6.105278 4.826622 16 H 9.840150 8.359675 8.057243 6.826507 5.642680 17 H 8.933518 7.519671 7.461530 6.387121 5.062593 18 H 8.939906 7.535250 7.473899 6.397281 5.075794 19 H 7.134641 5.840526 6.118870 5.324359 3.900496 20 H 5.107978 4.089492 4.859780 4.608862 3.430182 21 H 4.692559 3.424641 2.136041 1.087204 2.168328 22 H 2.753568 2.174075 1.086155 2.127740 3.415492 23 C 1.524782 2.532731 3.145324 4.435355 5.166348 24 O 2.365369 3.706453 4.445324 5.763372 6.453214 25 H 3.198550 4.395027 4.970627 6.250913 7.007815 26 O 2.457000 2.896765 3.058235 4.197132 5.051403 27 C 1.566510 2.570931 3.171159 4.434715 5.153047 28 H 2.194042 2.631694 3.114688 4.170363 4.784427 29 H 2.205144 3.457382 4.230111 5.490691 6.114346 30 H 2.217763 3.088800 3.252277 4.537513 5.506373 31 H 1.096318 2.135640 3.443374 4.573706 4.832374 6 7 8 9 10 6 C 0.000000 7 C 1.421877 0.000000 8 H 2.160624 1.088501 0.000000 9 C 1.415485 2.487449 2.706356 0.000000 10 C 2.438044 3.748080 4.080173 1.378754 0.000000 11 C 2.825182 4.246745 4.870684 2.421443 1.419035 12 C 2.456380 3.749284 4.613595 2.798153 2.427282 13 H 3.445618 4.630570 5.570773 3.884092 3.406483 14 O 4.191086 5.611853 6.229792 3.695803 2.459091 15 C 5.071115 6.471642 6.909758 4.218522 2.840784 16 H 6.046159 7.461374 7.953121 5.279057 3.907219 17 H 5.122215 6.470473 6.807817 4.138890 2.821479 18 H 5.142587 6.490535 6.831110 4.164933 2.848214 19 H 3.413801 4.617401 4.763682 2.131989 1.083542 20 H 2.162612 2.717004 2.480211 1.087585 2.136048 21 H 3.433481 3.883806 4.972255 4.608730 4.876951 22 H 3.894734 3.389961 4.299619 5.309847 6.123862 23 C 4.811872 3.596426 3.824282 6.002525 7.194630 24 O 5.964539 4.643847 4.622896 7.059641 8.322196 25 H 6.608862 5.356045 5.384753 7.715950 8.938179 26 O 4.948964 3.973566 4.402835 6.184827 7.244785 27 C 4.804486 3.610104 3.843550 5.986080 7.168073 28 H 4.482137 3.469642 3.776547 5.609530 6.713872 29 H 5.606121 4.321346 4.306685 6.672055 7.918721 30 H 5.411404 4.327811 4.727090 6.698021 7.800612 31 H 3.996550 2.575422 2.315618 4.928187 6.263995 11 12 13 14 15 11 C 0.000000 12 C 1.383030 0.000000 13 H 2.131521 1.086110 0.000000 14 O 1.367642 2.333827 2.524276 0.000000 15 C 2.397118 3.638847 3.940636 1.418222 0.000000 16 H 3.267633 4.341620 4.401235 2.008802 1.091540 17 H 2.726959 4.015403 4.447598 2.090901 1.097989 18 H 2.740642 4.023705 4.448647 2.091396 1.098031 19 H 2.180709 3.410353 4.301330 2.741147 2.543292 20 H 3.407598 3.885728 4.971626 4.588152 4.873670 21 H 4.092552 2.715753 2.515154 4.929846 6.307277 22 H 5.829884 4.611584 4.796422 6.945382 8.211204 23 C 7.430281 6.543895 7.067053 8.723836 9.762843 24 O 8.671742 7.845054 8.403552 9.989573 10.975660 25 H 9.230098 8.365686 8.865360 10.517987 11.528520 26 O 7.310680 6.335564 6.734275 8.528165 9.632023 27 C 7.399978 6.518750 7.040066 8.687238 9.722969 28 H 6.913713 6.069523 6.586133 8.161682 9.179905 29 H 8.278832 7.484358 8.061604 9.588845 10.555310 30 H 7.861707 6.837197 7.210568 9.096350 10.228457 31 H 6.819532 6.214537 6.972693 8.182437 9.034677 16 17 18 19 20 16 H 0.000000 17 H 1.784484 0.000000 18 H 1.783940 1.790722 0.000000 19 H 3.627461 2.326663 2.360780 0.000000 20 H 5.962551 4.658992 4.688450 2.448291 0.000000 21 H 6.883504 6.683353 6.691053 5.946525 5.557239 22 H 8.952947 8.443067 8.456855 7.186898 5.929923 23 C 10.668922 9.715421 9.942143 8.098543 6.138452 24 O 11.913215 10.892939 11.102849 9.167683 7.042036 25 H 12.440112 11.406699 11.728979 9.792611 7.731858 26 O 10.472817 9.564092 9.941077 8.188385 6.465828 27 C 10.630060 9.903518 9.671667 8.069283 6.126609 28 H 10.068825 9.454705 9.048245 7.602537 5.801976 29 H 11.496588 10.701201 10.442213 8.753073 6.659193 30 H 11.077880 10.449300 10.251599 8.762377 6.959151 31 H 10.034352 8.990009 9.002916 7.037188 4.795296 21 22 23 24 25 21 H 0.000000 22 H 2.452661 0.000000 23 C 5.143583 2.989317 0.000000 24 O 6.472796 4.219617 1.359961 0.000000 25 H 6.873579 4.637392 1.876790 0.974176 0.000000 26 O 4.741463 2.765806 1.208405 2.250381 2.273100 27 C 5.142377 3.044799 2.512139 2.908348 3.764104 28 H 4.867331 3.157052 3.427073 3.968215 4.833874 29 H 6.229166 4.112466 2.964418 2.857875 3.751711 30 H 5.049761 2.755877 2.607088 3.006712 3.668360 31 H 5.537730 3.803868 2.108939 2.504671 3.403787 26 27 28 29 30 26 O 0.000000 27 C 3.441833 0.000000 28 H 4.250462 1.092638 0.000000 29 H 4.055526 1.093342 1.775801 0.000000 30 H 3.283792 1.094923 1.769641 1.767947 0.000000 31 H 3.156105 2.166077 2.699354 2.347882 3.045492 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.037565 0.567247 0.381722 2 6 0 -1.590699 0.124327 0.272486 3 6 0 -1.243169 -1.254925 0.375686 4 6 0 0.064465 -1.665730 0.323835 5 6 0 1.123718 -0.727266 0.161063 6 6 0 0.785720 0.659681 0.049313 7 6 0 -0.581131 1.046858 0.108878 8 1 0 -0.819800 2.105314 0.022035 9 6 0 1.834746 1.595989 -0.113379 10 6 0 3.153901 1.198267 -0.164466 11 6 0 3.482011 -0.177762 -0.052451 12 6 0 2.480165 -1.117766 0.107138 13 1 0 2.752655 -2.165837 0.190401 14 8 0 4.760481 -0.662001 -0.090808 15 6 0 5.831628 0.253621 -0.250916 16 1 0 6.737602 -0.354918 -0.269640 17 1 0 5.752654 0.811947 -1.193050 18 1 0 5.891288 0.961934 0.585986 19 1 0 3.930869 1.942974 -0.290143 20 1 0 1.589220 2.651960 -0.199882 21 1 0 0.308913 -2.722252 0.401421 22 1 0 -2.031569 -1.993858 0.485852 23 6 0 -3.916242 -0.012329 -0.721444 24 8 0 -5.128210 0.604615 -0.724072 25 1 0 -5.634427 0.193708 -1.447894 26 8 0 -3.649965 -0.914377 -1.480159 27 6 0 -3.679271 0.222165 1.768475 28 1 0 -2.911757 0.230460 2.546108 29 1 0 -4.450519 0.951478 2.030537 30 1 0 -4.144331 -0.769069 1.762953 31 1 0 -3.078912 1.656000 0.259974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5684665 0.1898980 0.1832522 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1120.1910338122 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.76D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997909 -0.064618 0.001200 -0.000529 Ang= -7.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.605818481 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0094 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 0.000286204 -0.003168500 0.001101187 2 6 0.002271484 0.000189673 -0.000315521 3 6 0.000715505 -0.000514828 -0.001090498 4 6 -0.000646795 0.000252187 0.000733173 5 6 0.000885923 -0.000280360 0.000114121 6 6 -0.000075765 -0.000048432 -0.000888546 7 6 -0.000164356 -0.000015942 -0.000216306 8 1 -0.000223001 -0.000072709 -0.000270095 9 6 -0.000037986 0.000056982 0.000198426 10 6 -0.000169193 0.000021842 0.000202136 11 6 0.000055621 -0.000191151 0.000902046 12 6 0.000286160 -0.000025546 -0.000788996 13 1 -0.000034929 0.000023465 0.000043769 14 8 -0.000701086 0.000271421 -0.000279464 15 6 0.000764822 -0.000089314 0.000068256 16 1 -0.000336759 0.000121478 0.000252501 17 1 -0.000141400 0.000056173 0.000136503 18 1 -0.000182322 0.000023164 -0.000230678 19 1 -0.000226445 -0.000018261 0.000349080 20 1 -0.000013261 -0.000010063 -0.000011234 21 1 0.000046411 -0.000025177 0.000055232 22 1 -0.000487935 0.000259572 -0.000003422 23 6 -0.001655738 -0.003451517 -0.002271438 24 8 -0.001570934 0.001865930 0.000084058 25 1 0.001734054 0.000292303 -0.000967586 26 8 0.000658289 0.001573661 0.001013083 27 6 -0.000620495 0.003325524 0.000706103 28 1 -0.001206089 -0.000069510 0.000005976 29 1 0.001048348 0.000754632 -0.000533758 30 1 0.000079171 -0.000507163 0.001369416 31 1 -0.000337502 -0.000599533 0.000532474 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451517 RMS 0.000911103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894468 RMS 0.000589746 Search for a local minimum. Step number 13 out of a maximum of 167 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 12 13 DE= -6.69D-04 DEPred=-5.06D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 2.1551D+00 1.5888D+00 Trust test= 1.32D+00 RLast= 5.30D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00313 0.00369 0.00498 0.01457 Eigenvalues --- 0.01518 0.01705 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01768 0.01780 0.01851 0.02304 Eigenvalues --- 0.02714 0.04569 0.05556 0.05905 0.08291 Eigenvalues --- 0.09422 0.09496 0.09592 0.10277 0.14036 Eigenvalues --- 0.15872 0.15949 0.15992 0.15994 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16033 0.16063 Eigenvalues --- 0.16127 0.16529 0.19204 0.20537 0.22243 Eigenvalues --- 0.22449 0.23375 0.23573 0.24420 0.24771 Eigenvalues --- 0.24993 0.25397 0.26295 0.27471 0.29221 Eigenvalues --- 0.29698 0.32312 0.32409 0.33585 0.34578 Eigenvalues --- 0.34710 0.34797 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34820 0.34841 Eigenvalues --- 0.35193 0.35688 0.36011 0.38220 0.38631 Eigenvalues --- 0.39262 0.40768 0.41076 0.41651 0.41745 Eigenvalues --- 0.41766 0.41908 0.41991 0.42768 0.49474 Eigenvalues --- 0.63290 0.75741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.51801608D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.03605 -1.03605 Iteration 1 RMS(Cart)= 0.15028400 RMS(Int)= 0.06271883 Iteration 2 RMS(Cart)= 0.05755089 RMS(Int)= 0.02382424 Iteration 3 RMS(Cart)= 0.03219394 RMS(Int)= 0.00152993 Iteration 4 RMS(Cart)= 0.00177092 RMS(Int)= 0.00015092 Iteration 5 RMS(Cart)= 0.00000465 RMS(Int)= 0.00015088 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86687 -0.00107 -0.00212 0.00382 0.00170 2.86857 R2 2.88142 0.00042 0.00307 0.00258 0.00565 2.88707 R3 2.96027 -0.00389 -0.00161 -0.01582 -0.01743 2.94284 R4 2.07174 -0.00006 -0.00306 -0.00450 -0.00756 2.06418 R5 2.69494 -0.00023 0.00034 0.00061 0.00097 2.69591 R6 2.60279 -0.00001 -0.00215 -0.00046 -0.00260 2.60019 R7 2.59200 0.00102 -0.00254 0.00178 -0.00076 2.59124 R8 2.05254 -0.00047 0.00199 -0.00114 0.00086 2.05339 R9 2.69193 0.00001 0.00134 0.00057 0.00189 2.69383 R10 2.05452 0.00007 -0.00022 0.00008 -0.00014 2.05438 R11 2.70591 0.00048 0.00013 0.00112 0.00123 2.70714 R12 2.66937 0.00035 -0.00067 0.00044 -0.00023 2.66914 R13 2.68696 -0.00015 0.00076 0.00045 0.00122 2.68818 R14 2.67488 0.00058 -0.00087 0.00132 0.00045 2.67533 R15 2.05697 0.00030 -0.00021 0.00029 0.00008 2.05705 R16 2.60547 0.00034 -0.00060 -0.00001 -0.00062 2.60485 R17 2.05524 0.00001 -0.00003 -0.00005 -0.00008 2.05516 R18 2.68159 -0.00007 0.00019 -0.00169 -0.00150 2.68008 R19 2.04760 0.00035 -0.00068 0.00154 0.00086 2.04846 R20 2.61355 0.00107 -0.00066 0.00150 0.00083 2.61438 R21 2.58447 -0.00009 -0.00101 -0.00587 -0.00687 2.57759 R22 2.05245 -0.00001 0.00000 -0.00014 -0.00014 2.05231 R23 2.68005 0.00005 -0.00083 -0.00206 -0.00289 2.67717 R24 2.06271 0.00015 -0.00004 0.00041 0.00037 2.06308 R25 2.07490 0.00007 0.00003 0.00022 0.00025 2.07515 R26 2.07498 0.00017 -0.00007 0.00077 0.00070 2.07568 R27 2.56995 0.00106 -0.00008 0.00237 0.00229 2.57224 R28 2.28355 0.00171 -0.00148 0.00083 -0.00066 2.28290 R29 1.84093 0.00170 -0.00149 0.00160 0.00010 1.84103 R30 2.06479 0.00050 -0.00027 0.00101 0.00074 2.06553 R31 2.06612 -0.00005 -0.00038 0.00106 0.00067 2.06679 R32 2.06910 0.00000 0.00005 0.00196 0.00201 2.07111 A1 1.96766 0.00011 -0.00943 0.00038 -0.00916 1.95850 A2 1.97155 -0.00018 0.00701 0.01495 0.02101 1.99256 A3 1.89432 0.00013 0.00352 0.00173 0.00499 1.89931 A4 1.89724 0.00026 -0.01781 -0.03717 -0.05489 1.84236 A5 1.84981 -0.00024 0.01515 0.01563 0.03099 1.88079 A6 1.87719 -0.00011 0.00312 0.00535 0.00867 1.88587 A7 2.10548 0.00114 -0.01009 0.00328 -0.00692 2.09856 A8 2.10838 -0.00161 0.00921 -0.00212 0.00698 2.11537 A9 2.06890 0.00046 0.00092 -0.00052 0.00034 2.06925 A10 2.11677 -0.00053 0.00077 -0.00056 0.00023 2.11700 A11 2.08108 -0.00001 -0.00090 -0.00054 -0.00145 2.07962 A12 2.08527 0.00054 0.00018 0.00106 0.00123 2.08649 A13 2.11286 0.00017 -0.00093 0.00117 0.00023 2.11310 A14 2.09752 -0.00006 0.00046 -0.00042 0.00005 2.09756 A15 2.07279 -0.00010 0.00048 -0.00075 -0.00028 2.07251 A16 2.06180 -0.00009 0.00008 -0.00137 -0.00131 2.06049 A17 2.13683 0.00035 0.00007 0.00274 0.00282 2.13965 A18 2.08456 -0.00026 -0.00015 -0.00137 -0.00151 2.08304 A19 2.07990 -0.00003 0.00020 0.00020 0.00040 2.08030 A20 2.06546 -0.00009 0.00022 -0.00048 -0.00026 2.06521 A21 2.13782 0.00012 -0.00043 0.00028 -0.00015 2.13767 A22 2.12611 0.00002 -0.00101 0.00112 0.00013 2.12624 A23 2.09447 -0.00014 0.00210 0.00169 0.00377 2.09824 A24 2.06260 0.00013 -0.00109 -0.00281 -0.00391 2.05870 A25 2.12060 0.00031 -0.00010 0.00172 0.00162 2.12222 A26 2.07611 -0.00016 0.00022 -0.00069 -0.00047 2.07564 A27 2.08648 -0.00015 -0.00012 -0.00103 -0.00115 2.08532 A28 2.09211 -0.00008 -0.00002 -0.00150 -0.00152 2.09059 A29 2.08530 0.00026 -0.00104 0.00263 0.00159 2.08689 A30 2.10577 -0.00018 0.00106 -0.00113 -0.00007 2.10570 A31 2.09519 -0.00017 0.00002 0.00088 0.00090 2.09609 A32 2.16189 -0.00088 0.00267 -0.00558 -0.00291 2.15898 A33 2.02611 0.00105 -0.00269 0.00470 0.00201 2.02811 A34 2.10845 0.00028 0.00002 0.00075 0.00077 2.10922 A35 2.09990 -0.00008 0.00009 0.00038 0.00047 2.10037 A36 2.07484 -0.00020 -0.00012 -0.00113 -0.00125 2.07360 A37 2.07214 -0.00020 0.00168 -0.00763 -0.00595 2.06619 A38 1.84302 0.00067 -0.00195 0.00334 0.00139 1.84441 A39 1.95071 0.00013 0.00018 0.00150 0.00168 1.95239 A40 1.95138 -0.00021 0.00086 -0.00247 -0.00161 1.94977 A41 1.90548 -0.00029 0.00034 -0.00147 -0.00113 1.90435 A42 1.90457 -0.00007 -0.00020 0.00143 0.00123 1.90580 A43 1.90698 -0.00022 0.00068 -0.00213 -0.00145 1.90552 A44 1.92039 0.00228 -0.00489 -0.00953 -0.01498 1.90541 A45 2.22814 -0.00114 0.00366 0.00318 0.00628 2.23442 A46 2.13389 -0.00111 0.00045 0.00577 0.00566 2.13954 A47 1.84749 0.00055 0.00181 0.00063 0.00244 1.84993 A48 1.91837 -0.00042 0.00356 0.00549 0.00906 1.92743 A49 1.93286 -0.00031 -0.00240 -0.00437 -0.00676 1.92610 A50 1.94868 0.00006 0.00040 -0.00014 0.00025 1.94893 A51 1.89637 0.00042 -0.00011 0.00152 0.00143 1.89780 A52 1.88475 0.00009 -0.00212 -0.00424 -0.00636 1.87839 A53 1.88123 0.00021 0.00059 0.00169 0.00228 1.88351 D1 -1.08319 -0.00010 -0.11305 -0.01623 -0.12916 -1.21235 D2 2.09006 -0.00002 -0.11465 -0.04044 -0.15496 1.93510 D3 1.07619 0.00020 -0.13900 -0.05401 -0.19323 0.88296 D4 -2.03374 0.00028 -0.14059 -0.07822 -0.21903 -2.25277 D5 -3.12690 0.00004 -0.12849 -0.03688 -0.16528 2.99101 D6 0.04636 0.00012 -0.13009 -0.06108 -0.19107 -0.14472 D7 -2.94527 0.00076 0.14854 0.32577 0.47472 -2.47055 D8 0.23823 -0.00020 0.18368 0.34157 0.52567 0.76391 D9 1.13797 0.00070 0.16029 0.33443 0.49406 1.63203 D10 -1.96171 -0.00025 0.19542 0.35023 0.54501 -1.41670 D11 -0.87538 0.00082 0.15726 0.33799 0.49548 -0.37990 D12 2.30813 -0.00013 0.19240 0.35380 0.54643 2.85456 D13 0.52448 0.00069 0.05390 0.08534 0.13934 0.66382 D14 2.62003 0.00074 0.05454 0.08801 0.14264 2.76267 D15 -1.56669 0.00083 0.05393 0.08710 0.14112 -1.42556 D16 2.72217 0.00091 0.03282 0.06813 0.10089 2.82306 D17 -1.46547 0.00096 0.03347 0.07079 0.10419 -1.36128 D18 0.63100 0.00105 0.03286 0.06988 0.10267 0.73367 D19 -1.56550 0.00071 0.04329 0.07055 0.11381 -1.45169 D20 0.53005 0.00076 0.04393 0.07321 0.11711 0.64716 D21 2.62652 0.00085 0.04332 0.07230 0.11559 2.74211 D22 -3.10293 0.00000 -0.00535 -0.02843 -0.03368 -3.13661 D23 0.05121 0.00010 -0.00946 -0.02400 -0.03338 0.01783 D24 0.00771 -0.00011 -0.00363 -0.00479 -0.00843 -0.00072 D25 -3.12133 -0.00001 -0.00774 -0.00036 -0.00813 -3.12947 D26 3.10391 0.00002 0.00373 0.02697 0.03080 3.13471 D27 -0.03681 0.00005 0.00556 0.02820 0.03384 -0.00297 D28 -0.00667 0.00008 0.00238 0.00319 0.00556 -0.00112 D29 3.13579 0.00011 0.00421 0.00442 0.00860 -3.13880 D30 -0.00300 0.00006 0.00143 0.00241 0.00385 0.00085 D31 -3.13846 0.00006 0.00010 0.00307 0.00316 -3.13530 D32 3.12602 -0.00005 0.00554 -0.00205 0.00353 3.12954 D33 -0.00945 -0.00005 0.00421 -0.00139 0.00284 -0.00661 D34 -0.00273 0.00002 0.00201 0.00155 0.00355 0.00082 D35 3.13889 0.00002 -0.00160 0.00072 -0.00090 3.13799 D36 3.13282 0.00002 0.00332 0.00090 0.00423 3.13705 D37 -0.00875 0.00002 -0.00029 0.00007 -0.00022 -0.00897 D38 0.00372 -0.00004 -0.00320 -0.00308 -0.00628 -0.00256 D39 -3.14094 -0.00002 -0.00377 -0.00232 -0.00608 3.13617 D40 -3.13790 -0.00005 0.00030 -0.00227 -0.00198 -3.13988 D41 0.00063 -0.00002 -0.00027 -0.00151 -0.00178 -0.00115 D42 3.14113 -0.00001 0.00401 -0.00011 0.00390 -3.13815 D43 0.00000 0.00002 0.00257 0.00200 0.00457 0.00457 D44 -0.00043 0.00000 0.00036 -0.00096 -0.00061 -0.00104 D45 -3.14156 0.00002 -0.00108 0.00115 0.00007 -3.14150 D46 0.00105 -0.00001 0.00101 0.00070 0.00173 0.00277 D47 -3.14140 -0.00003 -0.00078 -0.00051 -0.00124 3.14054 D48 -3.13735 -0.00003 0.00161 -0.00009 0.00152 -3.13583 D49 0.00339 -0.00006 -0.00019 -0.00130 -0.00146 0.00193 D50 -0.00031 0.00002 0.00067 0.00200 0.00267 0.00236 D51 3.14095 0.00001 0.00038 0.00046 0.00084 -3.14140 D52 3.13811 0.00005 0.00008 0.00279 0.00288 3.14099 D53 -0.00381 0.00004 -0.00021 0.00124 0.00105 -0.00277 D54 -0.00022 0.00001 -0.00113 -0.00002 -0.00115 -0.00136 D55 3.14140 0.00001 -0.00075 0.00146 0.00071 -3.14108 D56 -3.14147 0.00001 -0.00084 0.00153 0.00069 -3.14078 D57 0.00014 0.00002 -0.00046 0.00302 0.00256 0.00270 D58 0.00042 -0.00003 0.00119 -0.00251 -0.00131 -0.00089 D59 -3.14027 -0.00004 0.00104 -0.00376 -0.00272 3.14019 D60 -3.14119 -0.00004 0.00081 -0.00401 -0.00320 3.13880 D61 0.00130 -0.00005 0.00066 -0.00527 -0.00460 -0.00330 D62 -0.00009 0.00003 -0.00081 0.00299 0.00218 0.00208 D63 3.14104 0.00001 0.00061 0.00090 0.00152 -3.14063 D64 3.14067 0.00004 -0.00067 0.00415 0.00348 -3.13904 D65 -0.00138 0.00001 0.00075 0.00206 0.00282 0.00144 D66 0.00053 -0.00017 0.01550 -0.09631 -0.08081 -0.08028 D67 -3.14020 -0.00018 0.01535 -0.09752 -0.08216 3.06082 D68 -3.12530 -0.00014 0.01414 -0.08626 -0.07212 3.08577 D69 -1.05535 -0.00001 0.01347 -0.08520 -0.07173 -1.12708 D70 1.08867 -0.00035 0.01511 -0.08868 -0.07357 1.01510 D71 3.13771 0.00047 0.02996 0.07798 0.10787 -3.03760 D72 -0.04311 0.00136 -0.00291 0.06314 0.06030 0.01719 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.854912 0.001800 NO RMS Displacement 0.203802 0.001200 NO Predicted change in Energy=-8.839414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006225 -0.351209 0.096367 2 6 0 -0.050938 -0.362290 1.613230 3 6 0 1.078609 -0.791431 2.371638 4 6 0 1.048704 -0.815620 3.742321 5 6 0 -0.115223 -0.412845 4.460044 6 6 0 -1.255524 0.017839 3.707415 7 6 0 -1.184586 0.030808 2.286722 8 1 0 -2.062998 0.360744 1.734937 9 6 0 -2.416855 0.412754 4.414252 10 6 0 -2.465781 0.392357 5.791659 11 6 0 -1.332784 -0.033964 6.530557 12 6 0 -0.182729 -0.429017 5.870784 13 1 0 0.672190 -0.752456 6.457276 14 8 0 -1.292860 -0.084097 7.893055 15 6 0 -2.408102 0.403628 8.617888 16 1 0 -2.183187 0.212701 9.669004 17 1 0 -2.551225 1.482435 8.471046 18 1 0 -3.332288 -0.123447 8.344829 19 1 0 -3.372325 0.701325 6.299370 20 1 0 -3.288248 0.741277 3.852564 21 1 0 1.922001 -1.140446 4.302404 22 1 0 1.982805 -1.093128 1.849977 23 6 0 0.948494 0.726002 -0.438268 24 8 0 0.405342 1.280020 -1.556678 25 1 0 1.080656 1.886251 -1.911025 26 8 0 2.051774 1.014264 -0.039419 27 6 0 0.499699 -1.687549 -0.532770 28 1 0 0.106870 -2.540581 0.026459 29 1 0 0.166410 -1.764938 -1.571572 30 1 0 1.593263 -1.759727 -0.523258 31 1 0 -0.993028 -0.142698 -0.292448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517980 0.000000 3 C 2.553558 1.426612 0.000000 4 C 3.820395 2.438801 1.371223 0.000000 5 C 4.365801 2.847988 2.435160 1.425511 0.000000 6 C 3.842899 2.445635 2.808451 2.450580 1.432558 7 C 2.522225 1.375963 2.409427 2.796926 2.462456 8 H 2.733765 2.141488 3.406257 3.885372 3.437800 9 C 5.009898 3.747529 4.223814 3.737713 2.445653 10 C 6.253003 4.884693 5.065630 4.243890 2.818984 11 C 6.579695 5.092252 4.866743 3.749231 2.431673 12 C 5.778031 4.260116 3.737157 2.489226 1.412447 13 H 6.408249 4.913239 4.105987 2.741665 2.173544 14 O 7.908686 6.407493 6.050640 4.821477 3.644238 15 C 8.889042 7.430214 7.252652 6.099773 4.817841 16 H 9.836000 8.352999 8.056001 6.828480 5.639242 17 H 8.946398 7.528883 7.453117 6.371922 5.061060 18 H 8.901385 7.492578 7.455282 6.391813 5.052209 19 H 7.141405 5.841471 6.120965 5.327768 3.902973 20 H 5.114302 4.088110 4.859195 4.609256 3.430614 21 H 4.688692 3.424861 2.135645 1.087130 2.168995 22 H 2.744532 2.174002 1.086610 2.128502 3.417156 23 C 1.527773 2.528219 3.196107 4.456901 5.140226 24 O 2.356430 3.599123 4.491755 5.734546 6.271978 25 H 3.192218 4.330913 5.050859 6.265896 6.877970 26 O 2.463174 3.007915 3.165561 4.319280 5.194004 27 C 1.557284 2.581633 3.094148 4.397508 5.189527 28 H 2.192798 2.699574 3.082802 4.203590 4.922729 29 H 2.192329 3.486779 4.162778 5.469653 6.187718 30 H 2.210553 3.036578 3.095624 4.402618 5.437491 31 H 1.092319 2.137139 3.436552 4.571745 4.840423 6 7 8 9 10 6 C 0.000000 7 C 1.422522 0.000000 8 H 2.158765 1.088546 0.000000 9 C 1.415721 2.488122 2.703081 0.000000 10 C 2.439070 3.749235 4.076792 1.378427 0.000000 11 C 2.824675 4.246916 4.866927 2.419404 1.418239 12 C 2.455755 3.749754 4.611330 2.796673 2.427600 13 H 3.445456 4.631915 5.569645 3.882507 3.405952 14 O 4.187048 5.608556 6.222011 3.689485 2.453287 15 C 5.058658 6.459075 6.891731 4.203655 2.826840 16 H 6.036479 7.451737 7.936358 5.263748 3.891778 17 H 5.149375 6.497753 6.846293 4.197601 2.893905 18 H 5.083161 6.429392 6.748053 4.071237 2.745098 19 H 3.415586 4.619214 4.760712 2.133041 1.083998 20 H 2.162498 2.716987 2.475962 1.087541 2.135015 21 H 3.433992 3.884030 4.972492 4.609839 4.880574 22 H 3.895009 3.389151 4.300639 5.310386 6.126454 23 C 4.748250 3.529716 3.731664 5.913598 7.112003 24 O 5.662353 4.342824 4.215744 6.661002 7.939102 25 H 6.365183 5.118112 5.050026 7.376510 8.610474 26 O 5.096062 4.105137 4.528441 6.337637 7.402469 27 C 4.895745 3.706629 3.988159 6.114784 7.288243 28 H 4.685196 3.659055 4.005609 5.860384 6.961192 29 H 5.750468 4.465011 4.519046 6.873549 8.111690 30 H 5.401288 4.338023 4.792085 6.721586 7.809320 31 H 4.011680 2.592087 2.347036 4.948620 6.282647 11 12 13 14 15 11 C 0.000000 12 C 1.383471 0.000000 13 H 2.131085 1.086035 0.000000 14 O 1.364004 2.332582 2.523804 0.000000 15 C 2.388461 3.632102 3.936112 1.416695 0.000000 16 H 3.260963 4.340520 4.404533 2.008673 1.091735 17 H 2.747647 4.003097 4.409129 2.090833 1.098122 18 H 2.701408 4.016714 4.471504 2.089237 1.098402 19 H 2.180326 3.410993 4.300757 2.735123 2.528611 20 H 3.405362 3.884205 4.969993 4.581309 4.857672 21 H 4.096657 2.719529 2.521118 4.933962 6.305344 22 H 5.832906 4.614918 4.802184 6.947440 8.205179 23 C 7.371995 6.512900 7.057670 8.665499 9.663572 24 O 8.375620 7.644202 8.271978 9.697534 10.592701 25 H 8.987337 8.216639 8.783966 10.277929 11.190514 26 O 7.464490 6.481247 6.872524 8.678544 9.757681 27 C 7.482174 6.561640 7.054424 8.762355 9.826641 28 H 7.117515 6.220828 6.698685 8.359240 9.423699 29 H 8.419522 7.569362 8.108225 9.722852 10.731071 30 H 7.829196 6.768213 7.112722 9.053826 10.210366 31 H 6.832325 6.222860 6.978791 8.191203 9.038528 16 17 18 19 20 16 H 0.000000 17 H 1.784035 0.000000 18 H 1.785180 1.790209 0.000000 19 H 3.606555 2.449595 2.205846 0.000000 20 H 5.944033 4.735282 4.574947 2.448576 0.000000 21 H 6.890862 6.653333 6.706940 5.950620 5.557871 22 H 8.955326 8.427901 8.448289 7.189894 5.929536 23 C 10.593765 9.601880 9.807622 8.004114 6.030046 24 O 11.569597 10.456457 10.676115 8.736311 6.572118 25 H 12.147037 11.006408 11.344403 9.415076 7.322379 26 O 10.622188 9.686837 10.028865 8.348594 6.613463 27 C 10.718443 10.021260 9.795014 8.208375 6.283223 28 H 10.286088 9.724257 9.320173 7.871731 6.077540 29 H 11.652562 10.898860 10.642856 8.975345 6.901958 30 H 11.046911 10.420456 10.275282 8.789885 7.016550 31 H 10.038591 9.048086 8.948467 7.058717 4.819810 21 22 23 24 25 21 H 0.000000 22 H 2.453637 0.000000 23 C 5.187033 3.100823 0.000000 24 O 6.518263 4.441342 1.361172 0.000000 25 H 6.962431 4.882183 1.879536 0.974231 0.000000 26 O 4.848818 2.831197 1.208057 2.254649 2.281741 27 C 5.069633 2.868872 2.456741 3.140662 3.874163 28 H 4.851678 2.989894 3.405124 4.146372 4.929396 29 H 6.162441 3.931617 2.846193 3.054354 3.779187 30 H 4.876329 2.495664 2.569397 3.423328 3.934694 31 H 5.532229 3.787992 2.131997 2.361745 3.322136 26 27 28 29 30 26 O 0.000000 27 C 3.154699 0.000000 28 H 4.052643 1.093030 0.000000 29 H 3.691348 1.093699 1.777321 0.000000 30 H 2.852956 1.095985 1.766716 1.770564 0.000000 31 H 3.267018 2.161608 2.657314 2.368990 3.058913 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.052280 0.405078 0.553859 2 6 0 -1.595836 0.014794 0.378614 3 6 0 -1.234544 -1.354741 0.208126 4 6 0 0.074669 -1.732115 0.053844 5 6 0 1.123999 -0.767253 0.059341 6 6 0 0.771599 0.610512 0.231968 7 6 0 -0.598041 0.962218 0.386754 8 1 0 -0.842962 2.014756 0.517550 9 6 0 1.809802 1.572920 0.245029 10 6 0 3.131425 1.211562 0.094048 11 6 0 3.473116 -0.154144 -0.077701 12 6 0 2.483120 -1.120416 -0.092560 13 1 0 2.768397 -2.159968 -0.224545 14 8 0 4.752446 -0.600154 -0.235491 15 6 0 5.792834 0.357008 -0.327452 16 1 0 6.718497 -0.218474 -0.389536 17 1 0 5.696354 0.980817 -1.226021 18 1 0 5.828901 1.004450 0.559118 19 1 0 3.900084 1.975742 0.109664 20 1 0 1.553264 2.621670 0.375639 21 1 0 0.329070 -2.780466 -0.080658 22 1 0 -2.015702 -2.109816 0.188792 23 6 0 -3.861319 0.207548 -0.726972 24 8 0 -4.750590 1.229949 -0.856139 25 1 0 -5.302673 1.009603 -1.628005 26 8 0 -3.834417 -0.731264 -1.486782 27 6 0 -3.802234 -0.406688 1.651010 28 1 0 -3.145018 -0.592531 2.504382 29 1 0 -4.681109 0.144174 1.997866 30 1 0 -4.140494 -1.378909 1.274781 31 1 0 -3.103976 1.463009 0.820819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4758303 0.1928023 0.1849050 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1120.5989247678 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.76D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993785 -0.111280 0.002322 0.001905 Ang= -12.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.606325385 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004849797 -0.001792927 0.002231503 2 6 0.005102019 -0.002279691 -0.000164851 3 6 0.001121158 0.000219286 -0.001494168 4 6 -0.001057840 0.000592080 0.001914424 5 6 0.000442606 -0.000858806 -0.000537490 6 6 0.000512604 -0.000265456 -0.000959933 7 6 -0.002184410 0.000492300 0.000643210 8 1 0.000058050 0.000045466 -0.000695675 9 6 -0.000399078 0.000250102 -0.000421923 10 6 -0.000271544 0.000278287 -0.000478466 11 6 0.001158387 0.000567067 -0.001274131 12 6 0.000376818 -0.000287973 -0.000726733 13 1 0.000094158 0.000098442 0.000025090 14 8 -0.000260970 0.000050971 0.001649546 15 6 -0.000728163 -0.001106795 0.001457755 16 1 -0.000382212 0.000156599 0.000143475 17 1 -0.000047288 0.000099516 -0.000815130 18 1 0.000221913 0.000040363 0.001187889 19 1 0.000241416 0.000364621 -0.000209320 20 1 -0.000040069 -0.000023495 -0.000129430 21 1 0.000058367 -0.000187468 0.000103852 22 1 -0.000783720 0.000695828 0.000414134 23 6 -0.008087936 -0.001358122 -0.007006978 24 8 0.001665429 0.001900535 0.000503647 25 1 0.001057624 0.002157811 -0.000803486 26 8 0.000402502 -0.000129978 0.002812308 27 6 -0.000157073 -0.001324035 0.002054721 28 1 -0.001976520 -0.000390253 -0.000257389 29 1 0.000373365 0.000474247 -0.000526019 30 1 -0.000982958 0.000475878 0.001247121 31 1 -0.000376431 0.001045599 0.000112446 ------------------------------------------------------------------- Cartesian Forces: Max 0.008087936 RMS 0.001632057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008985538 RMS 0.001350925 Search for a local minimum. Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -5.07D-04 DEPred=-8.84D-04 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 2.6720D+00 4.2032D+00 Trust test= 5.73D-01 RLast= 1.40D+00 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00364 0.00372 0.00661 0.01457 Eigenvalues --- 0.01519 0.01706 0.01761 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01773 0.01784 0.01863 0.02352 Eigenvalues --- 0.02487 0.04591 0.05501 0.06091 0.08282 Eigenvalues --- 0.09425 0.09486 0.09598 0.10268 0.14081 Eigenvalues --- 0.15869 0.15948 0.15993 0.15994 0.16000 Eigenvalues --- 0.16000 0.16005 0.16023 0.16041 0.16082 Eigenvalues --- 0.16206 0.16538 0.18884 0.20594 0.22252 Eigenvalues --- 0.22436 0.23377 0.23571 0.24416 0.24773 Eigenvalues --- 0.25001 0.25735 0.26249 0.27906 0.29423 Eigenvalues --- 0.29793 0.32340 0.32811 0.34053 0.34616 Eigenvalues --- 0.34712 0.34796 0.34810 0.34811 0.34813 Eigenvalues --- 0.34813 0.34815 0.34819 0.34828 0.34877 Eigenvalues --- 0.35147 0.35837 0.37539 0.38256 0.38638 Eigenvalues --- 0.39246 0.40741 0.41426 0.41666 0.41742 Eigenvalues --- 0.41791 0.41913 0.42095 0.42939 0.48917 Eigenvalues --- 0.63449 0.75451 RFO step: Lambda=-1.09833678D-03 EMin= 6.76549586D-04 Quartic linear search produced a step of -0.30424. Iteration 1 RMS(Cart)= 0.07963926 RMS(Int)= 0.00554605 Iteration 2 RMS(Cart)= 0.00771384 RMS(Int)= 0.00005366 Iteration 3 RMS(Cart)= 0.00007447 RMS(Int)= 0.00003223 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86857 -0.00048 -0.00052 0.00087 0.00035 2.86892 R2 2.88707 0.00032 -0.00172 0.00150 -0.00022 2.88685 R3 2.94284 -0.00123 0.00530 -0.01454 -0.00923 2.93361 R4 2.06418 0.00050 0.00230 -0.00227 0.00003 2.06421 R5 2.69591 -0.00020 -0.00029 -0.00117 -0.00146 2.69444 R6 2.60019 0.00110 0.00079 0.00100 0.00179 2.60198 R7 2.59124 0.00158 0.00023 0.00262 0.00285 2.59408 R8 2.05339 -0.00104 -0.00026 -0.00155 -0.00182 2.05158 R9 2.69383 -0.00069 -0.00058 -0.00054 -0.00112 2.69271 R10 2.05438 0.00016 0.00004 0.00026 0.00030 2.05468 R11 2.70714 0.00023 -0.00038 0.00166 0.00129 2.70843 R12 2.66914 0.00028 0.00007 0.00067 0.00074 2.66987 R13 2.68818 -0.00066 -0.00037 -0.00102 -0.00139 2.68679 R14 2.67533 0.00021 -0.00014 0.00123 0.00109 2.67642 R15 2.05705 0.00032 -0.00003 0.00072 0.00069 2.05775 R16 2.60485 0.00066 0.00019 0.00013 0.00032 2.60517 R17 2.05516 0.00009 0.00003 0.00014 0.00016 2.05532 R18 2.68008 0.00119 0.00046 0.00105 0.00151 2.68160 R19 2.04846 -0.00020 -0.00026 0.00047 0.00021 2.04867 R20 2.61438 0.00094 -0.00025 0.00174 0.00149 2.61587 R21 2.57759 0.00361 0.00209 0.00032 0.00242 2.58001 R22 2.05231 0.00006 0.00004 -0.00003 0.00001 2.05232 R23 2.67717 0.00147 0.00088 -0.00026 0.00062 2.67778 R24 2.06308 0.00003 -0.00011 0.00036 0.00025 2.06333 R25 2.07515 0.00021 -0.00008 0.00068 0.00060 2.07575 R26 2.07568 -0.00050 -0.00021 -0.00019 -0.00041 2.07527 R27 2.57224 0.00081 -0.00070 0.00156 0.00087 2.57311 R28 2.28290 0.00126 0.00020 0.00190 0.00210 2.28500 R29 1.84103 0.00237 -0.00003 0.00337 0.00334 1.84437 R30 2.06553 0.00088 -0.00023 0.00178 0.00155 2.06708 R31 2.06679 0.00035 -0.00021 0.00112 0.00092 2.06771 R32 2.07111 -0.00100 -0.00061 -0.00031 -0.00092 2.07019 A1 1.95850 -0.00124 0.00279 -0.00244 0.00032 1.95881 A2 1.99256 -0.00296 -0.00639 0.00705 0.00086 1.99341 A3 1.89931 0.00139 -0.00152 -0.00180 -0.00326 1.89605 A4 1.84236 0.00490 0.01670 -0.00477 0.01189 1.85424 A5 1.88079 -0.00184 -0.00943 -0.00343 -0.01292 1.86787 A6 1.88587 -0.00020 -0.00264 0.00511 0.00246 1.88833 A7 2.09856 0.00313 0.00210 0.00716 0.00930 2.10786 A8 2.11537 -0.00352 -0.00212 -0.00828 -0.01037 2.10499 A9 2.06925 0.00039 -0.00010 0.00117 0.00108 2.07033 A10 2.11700 -0.00068 -0.00007 -0.00196 -0.00204 2.11496 A11 2.07962 0.00022 0.00044 -0.00028 0.00017 2.07979 A12 2.08649 0.00046 -0.00037 0.00221 0.00184 2.08834 A13 2.11310 0.00015 -0.00007 0.00161 0.00154 2.11464 A14 2.09756 -0.00004 -0.00001 -0.00112 -0.00113 2.09643 A15 2.07251 -0.00011 0.00008 -0.00049 -0.00041 2.07210 A16 2.06049 0.00019 0.00040 -0.00108 -0.00068 2.05981 A17 2.13965 -0.00039 -0.00086 0.00181 0.00095 2.14059 A18 2.08304 0.00020 0.00046 -0.00072 -0.00026 2.08278 A19 2.08030 0.00020 -0.00012 0.00025 0.00012 2.08042 A20 2.06521 -0.00007 0.00008 -0.00082 -0.00074 2.06447 A21 2.13767 -0.00013 0.00004 0.00058 0.00062 2.13829 A22 2.12624 -0.00026 -0.00004 0.00001 -0.00004 2.12620 A23 2.09824 -0.00051 -0.00115 0.00032 -0.00083 2.09742 A24 2.05870 0.00077 0.00119 -0.00033 0.00086 2.05956 A25 2.12222 -0.00001 -0.00049 0.00118 0.00069 2.12290 A26 2.07564 -0.00009 0.00014 -0.00089 -0.00075 2.07489 A27 2.08532 0.00010 0.00035 -0.00029 0.00006 2.08539 A28 2.09059 0.00041 0.00046 0.00024 0.00070 2.09130 A29 2.08689 -0.00035 -0.00048 0.00033 -0.00015 2.08674 A30 2.10570 -0.00005 0.00002 -0.00057 -0.00055 2.10515 A31 2.09609 -0.00095 -0.00027 -0.00157 -0.00185 2.09424 A32 2.15898 0.00094 0.00088 -0.00052 0.00036 2.15934 A33 2.02811 0.00001 -0.00061 0.00210 0.00148 2.02960 A34 2.10922 0.00042 -0.00023 0.00169 0.00146 2.11068 A35 2.10037 -0.00022 -0.00014 -0.00039 -0.00054 2.09983 A36 2.07360 -0.00020 0.00038 -0.00130 -0.00092 2.07267 A37 2.06619 0.00342 0.00181 0.00319 0.00500 2.07118 A38 1.84441 0.00058 -0.00042 0.00285 0.00243 1.84684 A39 1.95239 -0.00089 -0.00051 -0.00167 -0.00218 1.95020 A40 1.94977 0.00099 0.00049 0.00285 0.00334 1.95310 A41 1.90435 0.00022 0.00034 0.00007 0.00042 1.90477 A42 1.90580 -0.00085 -0.00037 -0.00265 -0.00303 1.90277 A43 1.90552 -0.00007 0.00044 -0.00143 -0.00099 1.90454 A44 1.90541 0.00899 0.00456 0.01149 0.01602 1.92143 A45 2.23442 -0.00674 -0.00191 -0.01053 -0.01248 2.22194 A46 2.13954 -0.00208 -0.00172 0.00040 -0.00135 2.13819 A47 1.84993 0.00089 -0.00074 0.00054 -0.00021 1.84972 A48 1.92743 -0.00053 -0.00276 0.00381 0.00105 1.92848 A49 1.92610 -0.00005 0.00206 -0.00179 0.00027 1.92637 A50 1.94893 -0.00105 -0.00008 -0.00336 -0.00344 1.94549 A51 1.89780 0.00007 -0.00044 -0.00004 -0.00048 1.89732 A52 1.87839 0.00098 0.00194 -0.00040 0.00154 1.87992 A53 1.88351 0.00065 -0.00069 0.00185 0.00115 1.88467 D1 -1.21235 -0.00130 0.03930 0.00897 0.04824 -1.16411 D2 1.93510 -0.00139 0.04714 -0.00185 0.04526 1.98036 D3 0.88296 0.00206 0.05879 0.00600 0.06483 0.94779 D4 -2.25277 0.00198 0.06664 -0.00483 0.06185 -2.19091 D5 2.99101 0.00084 0.05028 0.01593 0.06619 3.05720 D6 -0.14472 0.00076 0.05813 0.00510 0.06321 -0.08150 D7 -2.47055 0.00084 -0.14443 0.14506 0.00050 -2.47005 D8 0.76391 -0.00121 -0.15993 0.12825 -0.03176 0.73215 D9 1.63203 0.00191 -0.15031 0.14109 -0.00911 1.62291 D10 -1.41670 -0.00014 -0.16581 0.12428 -0.04137 -1.45807 D11 -0.37990 0.00060 -0.15074 0.13913 -0.01167 -0.39157 D12 2.85456 -0.00145 -0.16624 0.12231 -0.04393 2.81063 D13 0.66382 0.00075 -0.04239 0.04977 0.00734 0.67116 D14 2.76267 0.00046 -0.04340 0.05102 0.00758 2.77025 D15 -1.42556 0.00056 -0.04293 0.04993 0.00696 -1.41861 D16 2.82306 0.00086 -0.03069 0.04769 0.01702 2.84008 D17 -1.36128 0.00057 -0.03170 0.04894 0.01726 -1.34401 D18 0.73367 0.00067 -0.03124 0.04785 0.01664 0.75031 D19 -1.45169 0.00106 -0.03462 0.04377 0.00916 -1.44253 D20 0.64716 0.00077 -0.03563 0.04502 0.00941 0.65656 D21 2.74211 0.00087 -0.03517 0.04393 0.00878 2.75089 D22 -3.13661 0.00012 0.01025 -0.00974 0.00046 -3.13614 D23 0.01783 0.00019 0.01016 -0.00757 0.00255 0.02038 D24 -0.00072 0.00018 0.00257 0.00077 0.00334 0.00262 D25 -3.12947 0.00026 0.00247 0.00294 0.00543 -3.12404 D26 3.13471 -0.00008 -0.00937 0.00882 -0.00060 3.13411 D27 -0.00297 -0.00003 -0.01030 0.01053 0.00019 -0.00278 D28 -0.00112 -0.00017 -0.00169 -0.00185 -0.00354 -0.00466 D29 -3.13880 -0.00012 -0.00262 -0.00014 -0.00275 -3.14155 D30 0.00085 -0.00005 -0.00117 0.00039 -0.00079 0.00006 D31 -3.13530 -0.00008 -0.00096 -0.00080 -0.00175 -3.13706 D32 3.12954 -0.00013 -0.00107 -0.00180 -0.00289 3.12665 D33 -0.00661 -0.00016 -0.00086 -0.00299 -0.00386 -0.01047 D34 0.00082 -0.00009 -0.00108 -0.00048 -0.00155 -0.00074 D35 3.13799 0.00006 0.00027 0.00255 0.00283 3.14082 D36 3.13705 -0.00006 -0.00129 0.00069 -0.00060 3.13644 D37 -0.00897 0.00009 0.00007 0.00371 0.00378 -0.00519 D38 -0.00256 0.00010 0.00191 -0.00056 0.00135 -0.00121 D39 3.13617 0.00015 0.00185 0.00220 0.00405 3.14021 D40 -3.13988 -0.00005 0.00060 -0.00349 -0.00288 3.14042 D41 -0.00115 0.00000 0.00054 -0.00073 -0.00019 -0.00134 D42 -3.13815 -0.00005 -0.00119 -0.00031 -0.00150 -3.13965 D43 0.00457 -0.00011 -0.00139 -0.00157 -0.00296 0.00161 D44 -0.00104 0.00011 0.00018 0.00275 0.00294 0.00190 D45 -3.14150 0.00005 -0.00002 0.00149 0.00147 -3.14003 D46 0.00277 0.00003 -0.00053 0.00176 0.00123 0.00400 D47 3.14054 -0.00002 0.00038 0.00009 0.00045 3.14099 D48 -3.13583 -0.00001 -0.00046 -0.00112 -0.00158 -3.13741 D49 0.00193 -0.00007 0.00044 -0.00279 -0.00236 -0.00043 D50 0.00236 -0.00006 -0.00081 -0.00065 -0.00146 0.00090 D51 -3.14140 -0.00004 -0.00025 -0.00144 -0.00169 3.14010 D52 3.14099 -0.00001 -0.00088 0.00221 0.00133 -3.14086 D53 -0.00277 0.00000 -0.00032 0.00142 0.00110 -0.00167 D54 -0.00136 0.00002 0.00035 0.00006 0.00041 -0.00096 D55 -3.14108 -0.00009 -0.00022 -0.00245 -0.00267 3.13944 D56 -3.14078 0.00000 -0.00021 0.00085 0.00064 -3.14014 D57 0.00270 -0.00011 -0.00078 -0.00166 -0.00244 0.00026 D58 -0.00089 0.00009 0.00040 0.00196 0.00236 0.00147 D59 3.14019 0.00021 0.00083 0.00465 0.00548 -3.13752 D60 3.13880 0.00021 0.00097 0.00450 0.00547 -3.13891 D61 -0.00330 0.00032 0.00140 0.00719 0.00859 0.00529 D62 0.00208 -0.00016 -0.00066 -0.00338 -0.00404 -0.00196 D63 -3.14063 -0.00009 -0.00046 -0.00213 -0.00259 3.13997 D64 -3.13904 -0.00027 -0.00106 -0.00587 -0.00693 3.13722 D65 0.00144 -0.00020 -0.00086 -0.00463 -0.00549 -0.00405 D66 -0.08028 0.00122 0.02458 0.10856 0.13315 0.05287 D67 3.06082 0.00134 0.02500 0.11116 0.13616 -3.08621 D68 3.08577 0.00087 0.02194 0.07790 0.09985 -3.09757 D69 -1.12708 0.00102 0.02182 0.07883 0.10065 -1.02643 D70 1.01510 0.00101 0.02238 0.07783 0.10021 1.11531 D71 -3.03760 -0.00146 -0.03282 0.01793 -0.01499 -3.05258 D72 0.01719 0.00011 -0.01835 0.03290 0.01466 0.03185 Item Value Threshold Converged? Maximum Force 0.008986 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.518014 0.001800 NO RMS Displacement 0.083132 0.001200 NO Predicted change in Energy=-7.963801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006760 -0.350053 0.096635 2 6 0 -0.033374 -0.350135 1.614270 3 6 0 1.100967 -0.761381 2.373982 4 6 0 1.071718 -0.770757 3.746368 5 6 0 -0.093568 -0.369844 4.461754 6 6 0 -1.238007 0.045822 3.705670 7 6 0 -1.168984 0.044377 2.285560 8 1 0 -2.049883 0.363276 1.730535 9 6 0 -2.399900 0.443864 4.410985 10 6 0 -2.446550 0.439014 5.788781 11 6 0 -1.310262 0.026373 6.531918 12 6 0 -0.158536 -0.368157 5.873095 13 1 0 0.699741 -0.678656 6.461684 14 8 0 -1.270409 -0.013714 7.896030 15 6 0 -2.443382 0.314066 8.620353 16 1 0 -2.166791 0.259399 9.675189 17 1 0 -2.792048 1.330305 8.391737 18 1 0 -3.256984 -0.397568 8.426337 19 1 0 -3.352915 0.752361 6.294360 20 1 0 -3.273537 0.762471 3.846908 21 1 0 1.948182 -1.083634 4.308610 22 1 0 2.006492 -1.058489 1.853997 23 6 0 0.984547 0.685635 -0.455646 24 8 0 0.468074 1.267115 -1.573312 25 1 0 1.168436 1.851708 -1.920177 26 8 0 2.091024 0.942912 -0.041391 27 6 0 0.415687 -1.710419 -0.529563 28 1 0 -0.023692 -2.538791 0.033694 29 1 0 0.072989 -1.770590 -1.566953 30 1 0 1.503059 -1.843512 -0.524307 31 1 0 -0.984491 -0.086034 -0.278739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518166 0.000000 3 C 2.559841 1.425838 0.000000 4 C 3.825138 2.438030 1.372730 0.000000 5 C 4.366316 2.848187 2.437007 1.424921 0.000000 6 C 3.838137 2.445787 2.809941 2.450161 1.433242 7 C 2.515818 1.376910 2.410341 2.796275 2.462503 8 H 2.721810 2.142145 3.406865 3.885101 3.438631 9 C 5.003592 3.748665 4.225880 3.737532 2.446194 10 C 6.248350 4.885971 5.068202 4.244196 2.819889 11 C 6.579445 5.094650 4.870627 3.750804 2.433703 12 C 5.778852 4.260701 3.739620 2.489694 1.412837 13 H 6.411087 4.913532 4.108178 2.742223 2.173574 14 O 7.910426 6.411235 6.056024 4.824765 3.647744 15 C 8.893707 7.438716 7.261965 6.106431 4.825278 16 H 9.840957 8.360706 8.063984 6.833745 5.645715 17 H 8.914350 7.507877 7.466196 6.397077 5.061331 18 H 8.946408 7.536455 7.466933 6.385846 5.072069 19 H 7.135441 5.842781 6.123548 5.328182 3.903989 20 H 5.105155 4.089160 4.860856 4.608920 3.431090 21 H 4.695529 3.424040 2.136447 1.087289 2.168339 22 H 2.754837 2.172622 1.085649 2.130179 3.418315 23 C 1.527655 2.528544 3.180284 4.448101 5.143655 24 O 2.369972 3.609381 4.482910 5.728552 6.278304 25 H 3.203869 4.334141 5.027185 6.244711 6.874372 26 O 2.456617 2.987683 3.117508 4.280510 5.174368 27 C 1.552398 2.578381 3.130632 4.426842 5.193238 28 H 2.189854 2.699728 3.146585 4.255563 4.931220 29 H 2.188570 3.485569 4.195976 5.498046 6.191538 30 H 2.203383 3.027262 3.119739 4.424424 5.438908 31 H 1.092333 2.134915 3.441244 4.571470 4.831828 6 7 8 9 10 6 C 0.000000 7 C 1.421787 0.000000 8 H 2.158952 1.088913 0.000000 9 C 1.416298 2.488408 2.704407 0.000000 10 C 2.440190 3.749730 4.078289 1.378594 0.000000 11 C 2.827238 4.248746 4.869683 2.420736 1.419039 12 C 2.456495 3.749880 4.612265 2.796579 2.427682 13 H 3.446063 4.631946 5.570442 3.882421 3.406043 14 O 4.190908 5.611687 6.225996 3.691973 2.455355 15 C 5.067445 6.467336 6.901221 4.211594 2.834329 16 H 6.045115 7.459790 7.946193 5.272590 3.900601 17 H 5.101388 6.447740 6.771821 4.097065 2.772931 18 H 5.153403 6.501092 6.846148 4.191140 2.883292 19 H 3.416628 4.619662 4.762119 2.133192 1.084110 20 H 2.162618 2.717096 2.477039 1.087628 2.135276 21 H 3.433805 3.883538 4.972378 4.609723 4.880884 22 H 3.895506 3.389131 4.300097 5.311454 6.128182 23 C 4.760846 3.544448 3.753807 5.932708 7.129244 24 O 5.680662 4.366456 4.251169 6.686914 7.961231 25 H 6.379839 5.139864 5.089274 7.402612 8.630867 26 O 5.091923 4.104841 4.541234 6.343587 7.405025 27 C 4.874042 3.676331 3.935389 6.080911 7.261813 28 H 4.651687 3.613219 3.925138 5.805452 6.917990 29 H 5.728754 4.436041 4.464684 6.837743 8.083146 30 H 5.382911 4.312690 4.751591 6.694945 7.788736 31 H 3.994643 2.574233 2.318216 4.927239 6.263234 11 12 13 14 15 11 C 0.000000 12 C 1.384260 0.000000 13 H 2.131224 1.086042 0.000000 14 O 1.365283 2.335413 2.526061 0.000000 15 C 2.393385 3.637771 3.940124 1.417022 0.000000 16 H 3.266205 4.345438 4.407218 2.010845 1.091865 17 H 2.711984 4.020412 4.466948 2.089857 1.098442 18 H 2.749232 4.015008 4.426573 2.091662 1.098187 19 H 2.180808 3.411317 4.301143 2.736613 2.535665 20 H 3.406694 3.884197 4.969994 4.583707 4.865799 21 H 4.097887 2.719887 2.521575 4.936966 6.311143 22 H 5.836157 4.617039 4.804440 6.952394 8.213943 23 C 7.384228 6.516907 7.056334 8.678963 9.708889 24 O 8.390272 7.649558 8.270481 9.712429 10.644045 25 H 8.995204 8.211196 8.768010 10.285217 11.247771 26 O 7.457692 6.462242 6.845081 8.672774 9.797045 27 C 7.473945 6.566995 7.072676 8.758558 9.797641 28 H 7.103678 6.231247 6.730714 8.351445 9.366131 29 H 8.410361 7.574611 8.126755 9.717992 10.698557 30 H 7.823142 6.772320 7.127852 9.052202 10.190895 31 H 6.819370 6.213442 6.972886 8.180087 9.026754 16 17 18 19 20 16 H 0.000000 17 H 1.784667 0.000000 18 H 1.783188 1.789667 0.000000 19 H 3.616615 2.246682 2.424225 0.000000 20 H 5.953723 4.605403 4.724101 2.448759 0.000000 21 H 6.894702 6.705879 6.672340 5.951110 5.557664 22 H 8.962374 8.454251 8.446102 7.191609 5.930118 23 C 10.618212 9.641289 9.902198 8.023752 6.053855 24 O 11.596843 10.484970 10.800009 8.761574 6.605536 25 H 12.170115 11.058611 11.475798 9.440858 7.360492 26 O 10.630527 9.752544 10.104479 8.355508 6.627967 27 C 10.709170 9.956162 9.768328 8.175180 6.235308 28 H 10.265533 9.617202 9.245294 7.817375 6.000036 29 H 11.641444 10.816630 10.622606 8.938811 6.850222 30 H 11.041728 10.393118 10.240253 8.764317 6.979580 31 H 10.029847 8.969417 9.002201 7.036901 4.793815 21 22 23 24 25 21 H 0.000000 22 H 2.455434 0.000000 23 C 5.172721 3.069331 0.000000 24 O 6.504902 4.418327 1.361632 0.000000 25 H 6.929793 4.839006 1.881062 0.975998 0.000000 26 O 4.801021 2.757762 1.209170 2.255184 2.281867 27 C 5.113640 2.938882 2.463765 3.155609 3.897331 28 H 4.927543 3.102651 3.413637 4.160435 4.951289 29 H 6.205683 3.993548 2.845871 3.063297 3.800765 30 H 4.912498 2.554611 2.582664 3.442035 3.964225 31 H 5.535301 3.800028 2.122234 2.369995 3.329303 26 27 28 29 30 26 O 0.000000 27 C 3.175726 0.000000 28 H 4.074300 1.093851 0.000000 29 H 3.709838 1.094185 1.778075 0.000000 30 H 2.888438 1.095499 1.767978 1.771307 0.000000 31 H 3.251747 2.159176 2.652690 2.369702 3.055640 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.047728 0.446414 0.534571 2 6 0 -1.596467 0.033438 0.366877 3 6 0 -1.238382 -1.341562 0.247873 4 6 0 0.071727 -1.724720 0.102299 5 6 0 1.121644 -0.762080 0.064893 6 6 0 0.770221 0.622381 0.183006 7 6 0 -0.597812 0.980649 0.330006 8 1 0 -0.842767 2.037943 0.418654 9 6 0 1.809508 1.583929 0.148244 10 6 0 3.130297 1.216149 0.004096 11 6 0 3.472049 -0.156193 -0.112328 12 6 0 2.480073 -1.121223 -0.082737 13 1 0 2.764060 -2.165405 -0.175046 14 8 0 4.752258 -0.609152 -0.253365 15 6 0 5.813024 0.329840 -0.221414 16 1 0 6.724612 -0.244905 -0.397037 17 1 0 5.708495 1.088657 -1.008716 18 1 0 5.887758 0.830514 0.753139 19 1 0 3.898730 1.980485 -0.020295 20 1 0 1.553658 2.637418 0.235635 21 1 0 0.324942 -2.777971 0.008809 22 1 0 -2.020187 -2.094746 0.259271 23 6 0 -3.881839 0.145103 -0.709294 24 8 0 -4.775987 1.148625 -0.927205 25 1 0 -5.327419 0.858755 -1.678517 26 8 0 -3.841637 -0.849803 -1.395323 27 6 0 -3.772976 -0.243398 1.721212 28 1 0 -3.099877 -0.338760 2.578157 29 1 0 -4.647072 0.340589 2.024785 30 1 0 -4.114740 -1.248895 1.452344 31 1 0 -3.087284 1.526599 0.692145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4859677 0.1924084 0.1845733 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1120.2428813968 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.76D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 0.027736 -0.000640 -0.000062 Ang= 3.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.607062718 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0094 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 0.003168393 0.000491909 0.000399006 2 6 0.003457562 -0.000736741 -0.000435595 3 6 0.000497941 -0.000207240 -0.000453056 4 6 -0.000583488 0.000156558 0.000911259 5 6 0.000070909 0.000333492 -0.000655347 6 6 0.000426012 -0.000191837 -0.000033203 7 6 -0.001823777 0.000022145 0.000655503 8 1 0.000283183 0.000003418 -0.000458493 9 6 -0.000132815 0.000366357 -0.000454239 10 6 -0.000129111 -0.000149989 -0.000113733 11 6 0.000205539 -0.000971748 -0.001301544 12 6 0.000128533 -0.000026351 -0.000027786 13 1 0.000055662 -0.000159606 0.000003928 14 8 0.000259479 -0.000020856 0.001023257 15 6 -0.000218174 0.001102639 0.000755429 16 1 -0.000032554 0.000077393 -0.000062445 17 1 0.000114034 -0.000175210 0.000781954 18 1 -0.000012363 -0.000080327 -0.000769066 19 1 -0.000008132 -0.000316586 -0.000095327 20 1 -0.000033132 -0.000041944 -0.000049168 21 1 0.000038388 -0.000067271 0.000026486 22 1 -0.000290186 0.000499574 0.000229423 23 6 -0.005737281 0.001306281 -0.003155777 24 8 0.002353553 0.000323822 0.000676940 25 1 -0.000006986 0.000967767 0.000065267 26 8 0.000394536 -0.000659506 0.000624129 27 6 0.000140854 -0.002326066 0.001334239 28 1 -0.001633111 0.000171130 -0.000446474 29 1 0.000624918 0.000241941 -0.000392194 30 1 -0.000522769 0.000035904 0.001167232 31 1 -0.001055619 0.000030949 0.000249398 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737281 RMS 0.001055541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845450 RMS 0.000805448 Search for a local minimum. Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -7.37D-04 DEPred=-7.96D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 4.4937D+00 9.2655D-01 Trust test= 9.26D-01 RLast= 3.09D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00359 0.00374 0.01249 0.01457 Eigenvalues --- 0.01543 0.01706 0.01761 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01779 0.01828 0.01956 0.02176 Eigenvalues --- 0.02354 0.04619 0.05419 0.05805 0.08260 Eigenvalues --- 0.09437 0.09483 0.09591 0.10256 0.14012 Eigenvalues --- 0.15807 0.15873 0.15956 0.15994 0.16000 Eigenvalues --- 0.16000 0.16006 0.16023 0.16040 0.16105 Eigenvalues --- 0.16368 0.16557 0.18527 0.19879 0.21925 Eigenvalues --- 0.22449 0.22503 0.23390 0.23648 0.24449 Eigenvalues --- 0.24779 0.25057 0.25919 0.26330 0.29441 Eigenvalues --- 0.29558 0.31796 0.32346 0.33089 0.34544 Eigenvalues --- 0.34712 0.34775 0.34797 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34816 0.34824 0.34870 Eigenvalues --- 0.35031 0.35425 0.35982 0.38183 0.38628 Eigenvalues --- 0.39251 0.40591 0.40825 0.41635 0.41745 Eigenvalues --- 0.41756 0.41900 0.41986 0.42271 0.48666 Eigenvalues --- 0.63289 0.75437 RFO step: Lambda=-1.04973439D-03 EMin= 6.69586825D-04 Quartic linear search produced a step of -0.02682. Iteration 1 RMS(Cart)= 0.03751145 RMS(Int)= 0.00071479 Iteration 2 RMS(Cart)= 0.00116060 RMS(Int)= 0.00002755 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86892 -0.00058 -0.00001 -0.00278 -0.00279 2.86612 R2 2.88685 0.00004 0.00001 -0.00255 -0.00254 2.88431 R3 2.93361 0.00061 0.00025 -0.00547 -0.00523 2.92838 R4 2.06421 0.00088 0.00000 0.00159 0.00159 2.06580 R5 2.69444 -0.00005 0.00004 -0.00096 -0.00091 2.69353 R6 2.60198 0.00080 -0.00005 0.00325 0.00321 2.60519 R7 2.59408 0.00036 -0.00008 0.00173 0.00166 2.59574 R8 2.05158 -0.00049 0.00005 -0.00232 -0.00227 2.04931 R9 2.69271 -0.00056 0.00003 -0.00211 -0.00208 2.69063 R10 2.05468 0.00006 -0.00001 0.00034 0.00033 2.05501 R11 2.70843 -0.00011 -0.00003 0.00102 0.00098 2.70941 R12 2.66987 -0.00008 -0.00002 -0.00014 -0.00016 2.66971 R13 2.68679 -0.00043 0.00004 -0.00228 -0.00224 2.68454 R14 2.67642 -0.00013 -0.00003 0.00013 0.00010 2.67651 R15 2.05775 0.00001 -0.00002 0.00040 0.00038 2.05813 R16 2.60517 0.00026 -0.00001 0.00012 0.00011 2.60528 R17 2.05532 0.00004 0.00000 0.00030 0.00030 2.05562 R18 2.68160 0.00046 -0.00004 0.00284 0.00281 2.68440 R19 2.04867 -0.00013 -0.00001 -0.00066 -0.00066 2.04801 R20 2.61587 -0.00008 -0.00004 -0.00014 -0.00018 2.61569 R21 2.58001 0.00170 -0.00006 0.00528 0.00521 2.58522 R22 2.05232 0.00009 0.00000 0.00036 0.00036 2.05268 R23 2.67778 0.00070 -0.00002 0.00097 0.00095 2.67874 R24 2.06333 -0.00007 -0.00001 -0.00006 -0.00007 2.06325 R25 2.07575 -0.00036 -0.00002 -0.00022 -0.00024 2.07552 R26 2.07527 0.00020 0.00001 0.00013 0.00014 2.07541 R27 2.57311 -0.00094 -0.00002 -0.00480 -0.00482 2.56829 R28 2.28500 0.00043 -0.00006 0.00236 0.00230 2.28730 R29 1.84437 0.00055 -0.00009 0.00188 0.00179 1.84615 R30 2.06708 0.00030 -0.00004 0.00114 0.00110 2.06818 R31 2.06771 0.00016 -0.00002 0.00087 0.00085 2.06856 R32 2.07019 -0.00052 0.00002 -0.00252 -0.00249 2.06770 A1 1.95881 -0.00088 -0.00001 -0.00150 -0.00152 1.95730 A2 1.99341 -0.00285 -0.00002 -0.00816 -0.00822 1.98519 A3 1.89605 0.00118 0.00009 0.00109 0.00114 1.89719 A4 1.85424 0.00389 -0.00032 0.02223 0.02193 1.87617 A5 1.86787 -0.00107 0.00035 -0.01439 -0.01407 1.85381 A6 1.88833 -0.00017 -0.00007 0.00028 0.00027 1.88860 A7 2.10786 0.00130 -0.00025 0.00909 0.00877 2.11663 A8 2.10499 -0.00158 0.00028 -0.01123 -0.01101 2.09398 A9 2.07033 0.00028 -0.00003 0.00209 0.00203 2.07236 A10 2.11496 -0.00037 0.00005 -0.00277 -0.00270 2.11226 A11 2.07979 0.00017 0.00000 0.00024 0.00023 2.08002 A12 2.08834 0.00020 -0.00005 0.00251 0.00245 2.09079 A13 2.11464 0.00002 -0.00004 0.00140 0.00136 2.11600 A14 2.09643 -0.00002 0.00003 -0.00110 -0.00107 2.09536 A15 2.07210 0.00000 0.00001 -0.00029 -0.00028 2.07182 A16 2.05981 0.00038 0.00002 0.00055 0.00056 2.06037 A17 2.14059 -0.00059 -0.00003 -0.00119 -0.00121 2.13938 A18 2.08278 0.00022 0.00001 0.00064 0.00065 2.08343 A19 2.08042 0.00001 0.00000 -0.00006 -0.00006 2.08036 A20 2.06447 0.00009 0.00002 -0.00040 -0.00038 2.06409 A21 2.13829 -0.00010 -0.00002 0.00045 0.00044 2.13873 A22 2.12620 -0.00031 0.00000 -0.00122 -0.00120 2.12500 A23 2.09742 -0.00039 0.00002 -0.00244 -0.00243 2.09499 A24 2.05956 0.00070 -0.00002 0.00366 0.00362 2.06318 A25 2.12290 -0.00026 -0.00002 -0.00069 -0.00071 2.12219 A26 2.07489 0.00010 0.00002 -0.00019 -0.00017 2.07473 A27 2.08539 0.00016 0.00000 0.00088 0.00088 2.08627 A28 2.09130 0.00018 -0.00002 0.00174 0.00173 2.09302 A29 2.08674 -0.00013 0.00000 -0.00158 -0.00158 2.08516 A30 2.10515 -0.00006 0.00001 -0.00016 -0.00015 2.10500 A31 2.09424 -0.00020 0.00005 -0.00230 -0.00225 2.09199 A32 2.15934 0.00028 -0.00001 0.00347 0.00345 2.16280 A33 2.02960 -0.00008 -0.00004 -0.00116 -0.00121 2.02839 A34 2.11068 -0.00004 -0.00004 0.00100 0.00096 2.11164 A35 2.09983 -0.00003 0.00001 -0.00060 -0.00059 2.09925 A36 2.07267 0.00007 0.00002 -0.00040 -0.00038 2.07229 A37 2.07118 0.00096 -0.00013 0.00888 0.00874 2.07993 A38 1.84684 0.00007 -0.00007 0.00017 0.00010 1.84694 A39 1.95020 0.00072 0.00006 0.00214 0.00220 1.95241 A40 1.95310 -0.00084 -0.00009 0.00001 -0.00008 1.95303 A41 1.90477 -0.00045 -0.00001 -0.00196 -0.00197 1.90280 A42 1.90277 0.00044 0.00008 -0.00051 -0.00043 1.90234 A43 1.90454 0.00005 0.00003 0.00001 0.00004 1.90458 A44 1.92143 0.00485 -0.00043 0.02743 0.02694 1.94836 A45 2.22194 -0.00337 0.00033 -0.02184 -0.02157 2.20037 A46 2.13819 -0.00145 0.00004 -0.00442 -0.00444 2.13375 A47 1.84972 0.00041 0.00001 -0.00107 -0.00107 1.84865 A48 1.92848 -0.00074 -0.00003 -0.00236 -0.00240 1.92608 A49 1.92637 0.00028 -0.00001 0.00011 0.00011 1.92647 A50 1.94549 -0.00050 0.00009 -0.00865 -0.00857 1.93693 A51 1.89732 0.00001 0.00001 -0.00001 0.00000 1.89732 A52 1.87992 0.00069 -0.00004 0.00651 0.00646 1.88639 A53 1.88467 0.00029 -0.00003 0.00486 0.00482 1.88949 D1 -1.16411 -0.00092 -0.00129 0.01141 0.01013 -1.15398 D2 1.98036 -0.00073 -0.00121 0.03088 0.02966 2.01003 D3 0.94779 0.00143 -0.00174 0.03364 0.03189 0.97969 D4 -2.19091 0.00162 -0.00166 0.05312 0.05143 -2.13949 D5 3.05720 0.00018 -0.00178 0.02940 0.02765 3.08485 D6 -0.08150 0.00036 -0.00170 0.04887 0.04718 -0.03432 D7 -2.47005 -0.00013 -0.00001 0.04024 0.04020 -2.42986 D8 0.73215 -0.00060 0.00085 0.01837 0.01926 0.75141 D9 1.62291 0.00128 0.00024 0.03572 0.03587 1.65878 D10 -1.45807 0.00081 0.00111 0.01386 0.01493 -1.44314 D11 -0.39157 0.00012 0.00031 0.03152 0.03186 -0.35971 D12 2.81063 -0.00035 0.00118 0.00966 0.01093 2.82156 D13 0.67116 0.00072 -0.00020 0.02916 0.02897 0.70012 D14 2.77025 0.00044 -0.00020 0.02768 0.02748 2.79773 D15 -1.41861 0.00067 -0.00019 0.02820 0.02801 -1.39059 D16 2.84008 0.00060 -0.00046 0.03836 0.03789 2.87796 D17 -1.34401 0.00032 -0.00046 0.03689 0.03640 -1.30761 D18 0.75031 0.00055 -0.00045 0.03741 0.03694 0.78725 D19 -1.44253 0.00121 -0.00025 0.03290 0.03268 -1.40986 D20 0.65656 0.00093 -0.00025 0.03143 0.03119 0.68776 D21 2.75089 0.00116 -0.00024 0.03195 0.03172 2.78262 D22 -3.13614 0.00027 -0.00001 0.02244 0.02253 -3.11361 D23 0.02038 0.00033 -0.00007 0.02393 0.02395 0.04433 D24 0.00262 0.00009 -0.00009 0.00332 0.00321 0.00583 D25 -3.12404 0.00015 -0.00015 0.00481 0.00463 -3.11941 D26 3.13411 -0.00023 0.00002 -0.02123 -0.02112 3.11299 D27 -0.00278 -0.00020 -0.00001 -0.01948 -0.01941 -0.02219 D28 -0.00466 -0.00006 0.00010 -0.00218 -0.00209 -0.00675 D29 -3.14155 -0.00002 0.00007 -0.00043 -0.00038 3.14126 D30 0.00006 -0.00004 0.00002 -0.00136 -0.00131 -0.00125 D31 -3.13706 -0.00005 0.00005 -0.00459 -0.00454 3.14159 D32 3.12665 -0.00010 0.00008 -0.00287 -0.00276 3.12389 D33 -0.01047 -0.00012 0.00010 -0.00611 -0.00598 -0.01645 D34 -0.00074 -0.00004 0.00004 -0.00171 -0.00167 -0.00241 D35 3.14082 -0.00008 -0.00008 -0.00140 -0.00148 3.13933 D36 3.13644 -0.00003 0.00002 0.00148 0.00151 3.13795 D37 -0.00519 -0.00006 -0.00010 0.00179 0.00170 -0.00349 D38 -0.00121 0.00007 -0.00004 0.00279 0.00274 0.00153 D39 3.14021 0.00002 -0.00011 0.00319 0.00308 -3.13989 D40 3.14042 0.00011 0.00008 0.00248 0.00256 -3.14021 D41 -0.00134 0.00005 0.00001 0.00288 0.00289 0.00155 D42 -3.13965 -0.00008 0.00004 -0.00293 -0.00289 3.14064 D43 0.00161 0.00002 0.00008 -0.00067 -0.00059 0.00101 D44 0.00190 -0.00012 -0.00008 -0.00261 -0.00270 -0.00080 D45 -3.14003 -0.00002 -0.00004 -0.00035 -0.00040 -3.14043 D46 0.00400 -0.00002 -0.00003 -0.00086 -0.00088 0.00312 D47 3.14099 -0.00006 -0.00001 -0.00259 -0.00257 3.13842 D48 -3.13741 0.00003 0.00004 -0.00128 -0.00123 -3.13865 D49 -0.00043 -0.00001 0.00006 -0.00301 -0.00293 -0.00335 D50 0.00090 0.00000 0.00004 -0.00158 -0.00154 -0.00064 D51 3.14010 0.00006 0.00005 0.00088 0.00092 3.14102 D52 -3.14086 -0.00006 -0.00004 -0.00117 -0.00119 3.14113 D53 -0.00167 0.00000 -0.00003 0.00130 0.00127 -0.00040 D54 -0.00096 0.00001 -0.00001 -0.00007 -0.00008 -0.00104 D55 3.13944 0.00007 0.00007 0.00006 0.00013 3.13957 D56 -3.14014 -0.00005 -0.00002 -0.00255 -0.00256 3.14048 D57 0.00026 0.00001 0.00007 -0.00241 -0.00235 -0.00209 D58 0.00147 -0.00008 -0.00006 0.00042 0.00036 0.00183 D59 -3.13752 -0.00025 -0.00015 -0.00735 -0.00751 3.13816 D60 -3.13891 -0.00014 -0.00015 0.00029 0.00014 -3.13877 D61 0.00529 -0.00031 -0.00023 -0.00748 -0.00772 -0.00243 D62 -0.00196 0.00013 0.00011 0.00095 0.00106 -0.00090 D63 3.13997 0.00003 0.00007 -0.00128 -0.00120 3.13876 D64 3.13722 0.00029 0.00019 0.00817 0.00834 -3.13763 D65 -0.00405 0.00020 0.00015 0.00594 0.00608 0.00203 D66 0.05287 -0.00086 -0.00357 -0.05065 -0.05421 -0.00135 D67 -3.08621 -0.00103 -0.00365 -0.05815 -0.06181 3.13517 D68 -3.09757 -0.00060 -0.00268 -0.03082 -0.03350 -3.13107 D69 -1.02643 -0.00071 -0.00270 -0.03192 -0.03462 -1.06105 D70 1.11531 -0.00072 -0.00269 -0.03032 -0.03301 1.08230 D71 -3.05258 -0.00085 0.00040 -0.03874 -0.03844 -3.09102 D72 0.03185 -0.00051 -0.00039 -0.01891 -0.01920 0.01265 Item Value Threshold Converged? Maximum Force 0.004845 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.146794 0.001800 NO RMS Displacement 0.037617 0.001200 NO Predicted change in Energy=-5.452031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014501 -0.348956 0.094262 2 6 0 -0.011378 -0.334706 1.610662 3 6 0 1.126013 -0.729044 2.373864 4 6 0 1.086292 -0.745339 3.746800 5 6 0 -0.089353 -0.368316 4.456005 6 6 0 -1.235987 0.033887 3.695001 7 6 0 -1.158983 0.039759 2.276502 8 1 0 -2.040353 0.345191 1.714300 9 6 0 -2.407240 0.411871 4.395955 10 6 0 -2.460556 0.398377 5.773510 11 6 0 -1.322375 -0.002922 6.522769 12 6 0 -0.162367 -0.377154 5.866839 13 1 0 0.697825 -0.678203 6.457889 14 8 0 -1.283613 -0.043142 7.889670 15 6 0 -2.435018 0.335018 8.624955 16 1 0 -2.162893 0.233099 9.677403 17 1 0 -2.721776 1.376903 8.428620 18 1 0 -3.290510 -0.319888 8.411870 19 1 0 -3.374134 0.696262 6.274684 20 1 0 -3.282851 0.719282 3.828432 21 1 0 1.963370 -1.048962 4.313478 22 1 0 2.039053 -1.005037 1.857907 23 6 0 0.990566 0.677588 -0.474177 24 8 0 0.477454 1.306958 -1.563997 25 1 0 1.180997 1.904217 -1.884503 26 8 0 2.106599 0.903389 -0.063661 27 6 0 0.383261 -1.727208 -0.510551 28 1 0 -0.098235 -2.531776 0.053906 29 1 0 0.056185 -1.785601 -1.553543 30 1 0 1.464634 -1.891427 -0.480658 31 1 0 -0.974767 -0.067159 -0.275835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516687 0.000000 3 C 2.564471 1.425356 0.000000 4 C 3.827124 2.436510 1.373606 0.000000 5 C 4.363021 2.846609 2.437734 1.423818 0.000000 6 C 3.830875 2.445403 2.811851 2.450072 1.433759 7 C 2.508053 1.378609 2.412829 2.796321 2.461883 8 H 2.707173 2.142368 3.408061 3.885385 3.439832 9 C 4.994822 3.749052 4.227815 3.737018 2.446406 10 C 6.240054 4.885201 5.068743 4.242143 2.818909 11 C 6.575156 5.094860 4.871886 3.749516 2.434209 12 C 5.775354 4.259066 3.739602 2.487826 1.412750 13 H 6.408672 4.910862 4.106725 2.739602 2.173297 14 O 7.908667 6.413232 6.058125 4.824200 3.649939 15 C 8.901723 7.451367 7.272503 6.112544 4.834974 16 H 9.844614 8.368018 8.067484 6.832759 5.650157 17 H 8.940208 7.533951 7.476668 6.397244 5.075147 18 H 8.950226 7.550454 7.492036 6.410950 5.089069 19 H 7.125513 5.841586 6.123660 5.325768 3.902654 20 H 5.094868 4.090468 4.863280 4.608816 3.431493 21 H 4.699987 3.422719 2.136730 1.087464 2.167317 22 H 2.763999 2.171345 1.084447 2.131458 3.418426 23 C 1.526309 2.524913 3.179355 4.455393 5.154302 24 O 2.388765 3.607281 4.480255 5.726008 6.274411 25 H 3.217610 4.318647 5.007073 6.224202 6.854213 26 O 2.443396 2.970196 3.093205 4.275388 5.183321 27 C 1.549633 2.567945 3.141316 4.425308 5.170747 28 H 2.186102 2.694095 3.182897 4.269886 4.905009 29 H 2.186538 3.481645 4.205398 5.498808 6.176127 30 H 2.193772 2.995932 3.100661 4.396369 5.394941 31 H 1.093175 2.135081 3.445617 4.570501 4.823376 6 7 8 9 10 6 C 0.000000 7 C 1.420600 0.000000 8 H 2.160345 1.089116 0.000000 9 C 1.416349 2.487709 2.707458 0.000000 10 C 2.439800 3.748569 4.081248 1.378652 0.000000 11 C 2.829328 4.249625 4.874224 2.423288 1.420524 12 C 2.457335 3.749344 4.614347 2.797412 2.427310 13 H 3.446774 4.631113 5.571947 3.883460 3.406284 14 O 4.195647 5.615164 6.233672 3.698056 2.461355 15 C 5.082598 6.482153 6.921923 4.229789 2.852263 16 H 6.057061 7.471182 7.964835 5.290119 3.918712 17 H 5.139885 6.486821 6.827215 4.158438 2.841718 18 H 5.157042 6.505036 6.845631 4.176507 2.857564 19 H 3.415433 4.617721 4.764381 2.131990 1.083759 20 H 2.162689 2.716810 2.480584 1.087786 2.135995 21 H 3.433797 3.883770 4.972845 4.609021 4.878279 22 H 3.896172 3.390317 4.299452 5.312141 6.127642 23 C 4.770108 3.548749 3.753184 5.944231 7.142954 24 O 5.675706 4.362699 4.244005 6.681592 7.955905 25 H 6.361667 5.125004 5.075336 7.385574 8.612411 26 O 5.104552 4.109287 4.546421 6.364316 7.428762 27 C 4.838396 3.642574 3.888278 6.036254 7.217675 28 H 4.597246 3.560605 3.847814 5.731488 6.846914 29 H 5.703284 4.413367 4.428831 6.803960 8.049189 30 H 5.332571 4.267877 4.701621 6.639123 7.730779 31 H 3.980701 2.561208 2.294808 4.909896 6.246509 11 12 13 14 15 11 C 0.000000 12 C 1.384165 0.000000 13 H 2.131061 1.086233 0.000000 14 O 1.368042 2.336793 2.525747 0.000000 15 C 2.402366 3.644082 3.941763 1.417527 0.000000 16 H 3.273208 4.346827 4.402209 2.011326 1.091827 17 H 2.737610 4.023681 4.449821 2.091723 1.098318 18 H 2.746402 4.033080 4.455698 2.092108 1.098259 19 H 2.181770 3.410865 4.301577 2.743206 2.556601 20 H 3.409472 3.885189 4.971196 4.590414 4.886012 21 H 4.095276 2.717171 2.517452 4.933936 6.312690 22 H 5.836469 4.616495 4.802661 6.953238 8.222287 23 C 7.400679 6.530713 7.069470 8.697430 9.728627 24 O 8.387548 7.646105 8.266806 9.710610 10.641518 25 H 8.976986 8.191007 8.746305 10.266498 11.224378 26 O 7.480664 6.477564 6.856872 8.697410 9.820457 27 C 7.439755 6.541518 7.053972 8.728016 9.780232 28 H 7.052646 6.199734 6.714197 8.306481 9.334985 29 H 8.384819 7.556028 8.113019 9.695643 10.691348 30 H 7.770577 6.725391 7.085432 9.001746 10.152662 31 H 6.807788 6.203913 6.965198 8.171379 9.028740 16 17 18 19 20 16 H 0.000000 17 H 1.783283 0.000000 18 H 1.782944 1.789648 0.000000 19 H 3.641446 2.351231 2.367936 0.000000 20 H 5.975043 4.680705 4.699770 2.448062 0.000000 21 H 6.887773 6.691024 6.703105 5.948200 5.557409 22 H 8.962915 8.456560 8.475146 7.190614 5.931180 23 C 10.639382 9.671107 9.913849 8.037292 6.064344 24 O 11.597141 10.492491 10.787126 8.755146 6.600268 25 H 12.151210 11.039484 11.443615 9.422351 7.346267 26 O 10.656744 9.780402 10.122244 8.381882 6.650448 27 C 10.682701 9.959194 9.751243 8.125923 6.184857 28 H 10.223455 9.607111 9.216215 7.736266 5.912546 29 H 11.624698 10.833378 10.614053 8.899880 6.810965 30 H 10.993579 10.372235 10.205792 8.703129 6.922620 31 H 10.028397 8.994715 8.994596 7.017768 4.773966 21 22 23 24 25 21 H 0.000000 22 H 2.457130 0.000000 23 C 5.181598 3.060909 0.000000 24 O 6.504077 4.415126 1.359080 0.000000 25 H 6.910018 4.817224 1.878804 0.976942 0.000000 26 O 4.794949 2.709073 1.210388 2.251220 2.274613 27 C 5.121330 2.978719 2.480562 3.213220 3.963758 28 H 4.959124 3.186432 3.429924 4.205342 5.007185 29 H 6.213045 4.022317 2.846998 3.121137 3.871627 30 H 4.893080 2.566034 2.612398 3.518211 4.056864 31 H 5.537001 3.809931 2.111047 2.378340 3.334884 26 27 28 29 30 26 O 0.000000 27 C 3.176420 0.000000 28 H 4.083562 1.094431 0.000000 29 H 3.695215 1.094633 1.778908 0.000000 30 H 2.897758 1.094179 1.771543 1.773699 0.000000 31 H 3.237560 2.157567 2.636546 2.376645 3.052963 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.046474 0.453289 0.527397 2 6 0 -1.601536 0.029798 0.345328 3 6 0 -1.241895 -1.344857 0.232987 4 6 0 0.071590 -1.724485 0.100943 5 6 0 1.119208 -0.760743 0.070032 6 6 0 0.764597 0.624273 0.177958 7 6 0 -0.603972 0.980764 0.312256 8 1 0 -0.854987 2.037244 0.396019 9 6 0 1.802992 1.586943 0.145610 10 6 0 3.125199 1.218960 0.015081 11 6 0 3.471386 -0.154766 -0.089410 12 6 0 2.479242 -1.119551 -0.061974 13 1 0 2.764360 -2.164328 -0.145933 14 8 0 4.754071 -0.610581 -0.225389 15 6 0 5.818640 0.324404 -0.268736 16 1 0 6.728812 -0.266234 -0.390475 17 1 0 5.723065 1.013970 -1.118246 18 1 0 5.891320 0.905775 0.660187 19 1 0 3.891968 1.984521 -0.007660 20 1 0 1.545089 2.640638 0.226176 21 1 0 0.328217 -2.777851 0.016442 22 1 0 -2.022526 -2.097600 0.237244 23 6 0 -3.898640 0.132934 -0.697677 24 8 0 -4.767777 1.138807 -0.980376 25 1 0 -5.297303 0.829586 -1.740903 26 8 0 -3.867093 -0.892929 -1.339275 27 6 0 -3.735741 -0.192143 1.756091 28 1 0 -3.045877 -0.226830 2.605011 29 1 0 -4.619169 0.386060 2.044980 30 1 0 -4.053223 -1.215524 1.534449 31 1 0 -3.080930 1.539276 0.647713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4803266 0.1924207 0.1845724 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1120.0440315331 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008993 -0.000590 -0.000006 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.607708392 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0094 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 0.000171192 0.002414362 -0.003284716 2 6 0.000608675 -0.000127471 0.000574040 3 6 -0.000381128 0.000121141 0.000057303 4 6 0.000148495 -0.000181360 0.000105744 5 6 -0.000632735 0.000097128 -0.000745704 6 6 0.000494127 0.000108205 0.000644726 7 6 -0.000309433 -0.000370364 0.000215867 8 1 0.000319130 -0.000095834 -0.000059461 9 6 -0.000045733 -0.000028824 -0.000130818 10 6 0.000352484 -0.000246488 0.000909779 11 6 -0.000316099 0.000605082 -0.000193280 12 6 0.000096470 -0.000197946 0.000609257 13 1 0.000019039 -0.000003519 -0.000072729 14 8 0.000459746 -0.000315295 -0.000617832 15 6 -0.000542992 0.000276329 -0.000420693 16 1 0.000130135 -0.000039134 -0.000090660 17 1 0.000084797 -0.000032681 -0.000157367 18 1 0.000023284 -0.000053758 -0.000354869 19 1 -0.000231210 -0.000016726 0.000474150 20 1 0.000055545 0.000023397 0.000113100 21 1 0.000009272 0.000102544 -0.000024613 22 1 0.000253550 0.000185518 -0.000054457 23 6 -0.000638195 0.000996320 0.000548543 24 8 0.000342215 -0.000362823 0.000586948 25 1 -0.000356555 -0.000207509 0.000296276 26 8 0.001199230 -0.000120804 -0.000498532 27 6 0.000152118 -0.001182158 0.000699870 28 1 -0.001043093 0.000515273 -0.000665822 29 1 0.000951984 -0.000024364 -0.000341380 30 1 0.000186415 -0.000827140 0.000807910 31 1 -0.001560730 -0.001011100 0.001069424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003284716 RMS 0.000642421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126088 RMS 0.000513107 Search for a local minimum. Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -6.46D-04 DEPred=-5.45D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.4937D+00 5.9069D-01 Trust test= 1.18D+00 RLast= 1.97D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00303 0.00370 0.01249 0.01446 Eigenvalues --- 0.01478 0.01612 0.01712 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01769 0.01781 0.01872 0.02039 Eigenvalues --- 0.02357 0.04692 0.05655 0.05850 0.08449 Eigenvalues --- 0.09470 0.09473 0.09595 0.10253 0.14003 Eigenvalues --- 0.15114 0.15878 0.15980 0.15994 0.16000 Eigenvalues --- 0.16000 0.16007 0.16037 0.16042 0.16152 Eigenvalues --- 0.16455 0.16542 0.17468 0.19748 0.22249 Eigenvalues --- 0.22432 0.23232 0.23603 0.24137 0.24507 Eigenvalues --- 0.24779 0.25258 0.26321 0.27446 0.29519 Eigenvalues --- 0.30084 0.32316 0.32765 0.33588 0.34581 Eigenvalues --- 0.34735 0.34764 0.34797 0.34811 0.34813 Eigenvalues --- 0.34813 0.34815 0.34821 0.34840 0.34865 Eigenvalues --- 0.35084 0.35919 0.37804 0.38410 0.38650 Eigenvalues --- 0.39446 0.40716 0.41472 0.41737 0.41747 Eigenvalues --- 0.41854 0.41904 0.42246 0.44825 0.49941 Eigenvalues --- 0.63219 0.75507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.53941294D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28668 -0.28668 Iteration 1 RMS(Cart)= 0.11043154 RMS(Int)= 0.10536667 Iteration 2 RMS(Cart)= 0.05975754 RMS(Int)= 0.06502633 Iteration 3 RMS(Cart)= 0.05671692 RMS(Int)= 0.02616094 Iteration 4 RMS(Cart)= 0.03749731 RMS(Int)= 0.00197922 Iteration 5 RMS(Cart)= 0.00238838 RMS(Int)= 0.00005819 Iteration 6 RMS(Cart)= 0.00000762 RMS(Int)= 0.00005794 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86612 0.00077 -0.00080 0.00895 0.00815 2.87427 R2 2.88431 0.00020 -0.00073 0.00081 0.00008 2.88438 R3 2.92838 0.00122 -0.00150 -0.04092 -0.04241 2.88597 R4 2.06580 0.00079 0.00046 -0.00278 -0.00233 2.06348 R5 2.69353 -0.00016 -0.00026 -0.00246 -0.00271 2.69082 R6 2.60519 0.00008 0.00092 0.00876 0.00968 2.61488 R7 2.59574 -0.00015 0.00047 0.00507 0.00555 2.60129 R8 2.04931 0.00019 -0.00065 -0.00622 -0.00687 2.04244 R9 2.69063 -0.00007 -0.00060 -0.00495 -0.00556 2.68507 R10 2.05501 -0.00003 0.00009 0.00075 0.00084 2.05585 R11 2.70941 -0.00044 0.00028 0.00309 0.00336 2.71277 R12 2.66971 0.00009 -0.00005 0.00034 0.00029 2.67000 R13 2.68454 0.00019 -0.00064 -0.00507 -0.00572 2.67883 R14 2.67651 0.00018 0.00003 0.00223 0.00225 2.67876 R15 2.05813 -0.00025 0.00011 0.00019 0.00030 2.05843 R16 2.60528 -0.00001 0.00003 -0.00094 -0.00091 2.60436 R17 2.05562 -0.00010 0.00009 0.00044 0.00053 2.05614 R18 2.68440 -0.00111 0.00080 0.00375 0.00456 2.68896 R19 2.04801 0.00041 -0.00019 0.00052 0.00033 2.04834 R20 2.61569 -0.00033 -0.00005 -0.00063 -0.00068 2.61501 R21 2.58522 -0.00163 0.00149 0.00051 0.00201 2.58723 R22 2.05268 -0.00002 0.00010 0.00052 0.00062 2.05330 R23 2.67874 -0.00024 0.00027 -0.00188 -0.00160 2.67714 R24 2.06325 -0.00005 -0.00002 0.00013 0.00011 2.06337 R25 2.07552 -0.00002 -0.00007 0.00071 0.00064 2.07616 R26 2.07541 0.00008 0.00004 0.00016 0.00020 2.07561 R27 2.56829 -0.00096 -0.00138 -0.01497 -0.01635 2.55194 R28 2.28730 0.00091 0.00066 0.00723 0.00789 2.29519 R29 1.84615 -0.00049 0.00051 0.00351 0.00402 1.85017 R30 2.06818 -0.00026 0.00031 0.00313 0.00344 2.07162 R31 2.06856 0.00004 0.00024 0.00485 0.00510 2.07365 R32 2.06770 0.00033 -0.00071 -0.00371 -0.00442 2.06327 A1 1.95730 -0.00043 -0.00043 -0.00657 -0.00701 1.95029 A2 1.98519 -0.00126 -0.00236 -0.00627 -0.00862 1.97658 A3 1.89719 0.00021 0.00033 0.00188 0.00218 1.89937 A4 1.87617 0.00131 0.00629 0.00092 0.00717 1.88334 A5 1.85381 0.00036 -0.00403 -0.00410 -0.00821 1.84560 A6 1.88860 -0.00008 0.00008 0.01502 0.01512 1.90373 A7 2.11663 -0.00038 0.00251 0.02821 0.03066 2.14729 A8 2.09398 0.00049 -0.00316 -0.03022 -0.03342 2.06056 A9 2.07236 -0.00011 0.00058 0.00186 0.00242 2.07478 A10 2.11226 0.00009 -0.00077 -0.00608 -0.00685 2.10542 A11 2.08002 -0.00001 0.00007 0.00060 0.00064 2.08065 A12 2.09079 -0.00008 0.00070 0.00535 0.00603 2.09682 A13 2.11600 -0.00010 0.00039 0.00556 0.00594 2.12194 A14 2.09536 0.00004 -0.00031 -0.00435 -0.00466 2.09070 A15 2.07182 0.00006 -0.00008 -0.00120 -0.00129 2.07053 A16 2.06037 0.00024 0.00016 -0.00099 -0.00084 2.05952 A17 2.13938 -0.00021 -0.00035 0.00061 0.00027 2.13966 A18 2.08343 -0.00003 0.00019 0.00038 0.00056 2.08400 A19 2.08036 -0.00019 -0.00002 -0.00038 -0.00041 2.07995 A20 2.06409 0.00013 -0.00011 -0.00139 -0.00150 2.06259 A21 2.13873 0.00005 0.00013 0.00178 0.00191 2.14064 A22 2.12500 0.00006 -0.00035 0.00000 -0.00034 2.12466 A23 2.09499 -0.00026 -0.00070 -0.00411 -0.00481 2.09017 A24 2.06318 0.00020 0.00104 0.00408 0.00512 2.06830 A25 2.12219 -0.00015 -0.00020 -0.00016 -0.00037 2.12182 A26 2.07473 0.00015 -0.00005 -0.00080 -0.00085 2.07388 A27 2.08627 0.00000 0.00025 0.00096 0.00121 2.08747 A28 2.09302 -0.00029 0.00050 0.00192 0.00241 2.09544 A29 2.08516 0.00048 -0.00045 0.00021 -0.00025 2.08491 A30 2.10500 -0.00019 -0.00004 -0.00213 -0.00217 2.10283 A31 2.09199 0.00083 -0.00065 -0.00237 -0.00302 2.08897 A32 2.16280 -0.00164 0.00099 -0.00005 0.00093 2.16373 A33 2.02839 0.00081 -0.00035 0.00244 0.00209 2.03048 A34 2.11164 -0.00050 0.00028 0.00163 0.00190 2.11354 A35 2.09925 0.00017 -0.00017 -0.00062 -0.00078 2.09846 A36 2.07229 0.00032 -0.00011 -0.00101 -0.00112 2.07118 A37 2.07993 -0.00313 0.00251 0.00572 0.00823 2.08815 A38 1.84694 -0.00005 0.00003 0.00215 0.00217 1.84912 A39 1.95241 -0.00019 0.00063 -0.00001 0.00062 1.95302 A40 1.95303 -0.00036 -0.00002 0.00300 0.00297 1.95600 A41 1.90280 0.00021 -0.00056 -0.00100 -0.00156 1.90123 A42 1.90234 0.00032 -0.00012 -0.00244 -0.00256 1.89978 A43 1.90458 0.00009 0.00001 -0.00176 -0.00175 1.90283 A44 1.94836 -0.00093 0.00772 0.05169 0.05935 2.00771 A45 2.20037 0.00094 -0.00618 -0.04992 -0.05617 2.14420 A46 2.13375 -0.00002 -0.00127 -0.00138 -0.00271 2.13104 A47 1.84865 -0.00012 -0.00031 -0.00570 -0.00601 1.84265 A48 1.92608 -0.00079 -0.00069 0.00331 0.00262 1.92870 A49 1.92647 0.00057 0.00003 -0.00241 -0.00241 1.92406 A50 1.93693 0.00060 -0.00246 -0.02314 -0.02563 1.91129 A51 1.89732 -0.00009 0.00000 -0.00219 -0.00219 1.89513 A52 1.88639 0.00007 0.00185 0.01144 0.01329 1.89968 A53 1.88949 -0.00039 0.00138 0.01379 0.01511 1.90461 D1 -1.15398 0.00025 0.00290 0.04883 0.05172 -1.10227 D2 2.01003 0.00025 0.00850 0.05703 0.06550 2.07552 D3 0.97969 0.00070 0.00914 0.04020 0.04937 1.02905 D4 -2.13949 0.00070 0.01474 0.04840 0.06315 -2.07634 D5 3.08485 -0.00008 0.00793 0.05656 0.06451 -3.13382 D6 -0.03432 -0.00008 0.01353 0.06476 0.07829 0.04397 D7 -2.42986 -0.00023 0.01152 0.72467 0.73607 -1.69378 D8 0.75141 0.00003 0.00552 0.71343 0.71902 1.47043 D9 1.65878 0.00072 0.01028 0.73647 0.74663 2.40541 D10 -1.44314 0.00099 0.00428 0.72524 0.72958 -0.71355 D11 -0.35971 0.00002 0.00913 0.72077 0.72986 0.37015 D12 2.82156 0.00028 0.00313 0.70953 0.71281 -2.74881 D13 0.70012 0.00071 0.00830 0.24926 0.25756 0.95769 D14 2.79773 0.00047 0.00788 0.24711 0.25497 3.05270 D15 -1.39059 0.00075 0.00803 0.24775 0.25579 -1.13480 D16 2.87796 0.00028 0.01086 0.23715 0.24798 3.12594 D17 -1.30761 0.00003 0.01044 0.23500 0.24538 -1.06223 D18 0.78725 0.00031 0.01059 0.23564 0.24620 1.03345 D19 -1.40986 0.00132 0.00937 0.24027 0.24968 -1.16018 D20 0.68776 0.00107 0.00894 0.23812 0.24708 0.93484 D21 2.78262 0.00135 0.00909 0.23876 0.24791 3.03052 D22 -3.11361 0.00001 0.00646 0.01432 0.02104 -3.09257 D23 0.04433 0.00013 0.00687 0.02367 0.03074 0.07507 D24 0.00583 0.00001 0.00092 0.00581 0.00671 0.01254 D25 -3.11941 0.00014 0.00133 0.01517 0.01641 -3.10300 D26 3.11299 0.00000 -0.00605 -0.01226 -0.01806 3.09494 D27 -0.02219 -0.00001 -0.00556 -0.00749 -0.01286 -0.03505 D28 -0.00675 0.00001 -0.00060 -0.00462 -0.00525 -0.01200 D29 3.14126 0.00000 -0.00011 0.00015 -0.00005 3.14120 D30 -0.00125 0.00000 -0.00038 -0.00091 -0.00123 -0.00248 D31 3.14159 0.00007 -0.00130 -0.00672 -0.00801 3.13357 D32 3.12389 -0.00013 -0.00079 -0.01036 -0.01107 3.11282 D33 -0.01645 -0.00006 -0.00172 -0.01617 -0.01785 -0.03431 D34 -0.00241 -0.00003 -0.00048 -0.00509 -0.00559 -0.00800 D35 3.13933 -0.00001 -0.00042 -0.00048 -0.00093 3.13840 D36 3.13795 -0.00010 0.00043 0.00065 0.00111 3.13906 D37 -0.00349 -0.00008 0.00049 0.00526 0.00577 0.00228 D38 0.00153 0.00005 0.00079 0.00618 0.00694 0.00847 D39 -3.13989 -0.00001 0.00088 0.00706 0.00794 -3.13195 D40 -3.14021 0.00003 0.00073 0.00172 0.00244 -3.13777 D41 0.00155 -0.00003 0.00083 0.00260 0.00343 0.00499 D42 3.14064 -0.00001 -0.00083 -0.00502 -0.00585 3.13479 D43 0.00101 -0.00003 -0.00017 -0.00477 -0.00494 -0.00393 D44 -0.00080 0.00001 -0.00077 -0.00035 -0.00113 -0.00193 D45 -3.14043 0.00000 -0.00011 -0.00010 -0.00022 -3.14064 D46 0.00312 -0.00004 -0.00025 -0.00139 -0.00161 0.00151 D47 3.13842 -0.00003 -0.00074 -0.00611 -0.00678 3.13164 D48 -3.13865 0.00002 -0.00035 -0.00230 -0.00265 -3.14130 D49 -0.00335 0.00003 -0.00084 -0.00702 -0.00782 -0.01118 D50 -0.00064 0.00001 -0.00044 -0.00352 -0.00397 -0.00461 D51 3.14102 0.00003 0.00026 0.00086 0.00111 -3.14106 D52 3.14113 -0.00006 -0.00034 -0.00262 -0.00294 3.13819 D53 -0.00040 -0.00003 0.00036 0.00176 0.00214 0.00175 D54 -0.00104 0.00004 -0.00002 0.00214 0.00213 0.00108 D55 3.13957 0.00008 0.00004 0.00034 0.00038 3.13995 D56 3.14048 0.00002 -0.00073 -0.00227 -0.00300 3.13749 D57 -0.00209 0.00005 -0.00067 -0.00407 -0.00474 -0.00683 D58 0.00183 -0.00006 0.00010 0.00022 0.00032 0.00214 D59 3.13816 0.00011 -0.00215 0.00329 0.00113 3.13929 D60 -3.13877 -0.00010 0.00004 0.00203 0.00208 -3.13669 D61 -0.00243 0.00008 -0.00221 0.00511 0.00289 0.00046 D62 -0.00090 0.00004 0.00030 -0.00109 -0.00078 -0.00168 D63 3.13876 0.00005 -0.00035 -0.00133 -0.00168 3.13708 D64 -3.13763 -0.00012 0.00239 -0.00392 -0.00153 -3.13916 D65 0.00203 -0.00010 0.00174 -0.00417 -0.00243 -0.00040 D66 -0.00135 -0.00012 -0.01554 0.12573 0.11019 0.10885 D67 3.13517 0.00005 -0.01772 0.12869 0.11096 -3.03705 D68 -3.13107 -0.00008 -0.00960 0.08827 0.07867 -3.05241 D69 -1.06105 0.00005 -0.00993 0.08837 0.07845 -0.98260 D70 1.08230 -0.00024 -0.00946 0.08827 0.07881 1.16111 D71 -3.09102 -0.00002 -0.01102 -0.01180 -0.02311 -3.11413 D72 0.01265 -0.00025 -0.00550 -0.00241 -0.00762 0.00503 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 1.228713 0.001800 NO RMS Displacement 0.227098 0.001200 NO Predicted change in Energy=-1.390698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001270 -0.419502 0.070543 2 6 0 0.025325 -0.353842 1.589892 3 6 0 1.174971 -0.687005 2.361166 4 6 0 1.127101 -0.665404 3.736709 5 6 0 -0.058655 -0.310447 4.434477 6 6 0 -1.216651 0.038934 3.661342 7 6 0 -1.138119 0.007047 2.246303 8 1 0 -2.025999 0.265063 1.670445 9 6 0 -2.398166 0.405205 4.353651 10 6 0 -2.450925 0.424795 5.730670 11 6 0 -1.301965 0.073462 6.493038 12 6 0 -0.132841 -0.284827 5.845200 13 1 0 0.735725 -0.545911 6.443568 14 8 0 -1.264256 0.067951 7.861611 15 6 0 -2.453447 0.298427 8.596244 16 1 0 -2.154896 0.337396 9.645801 17 1 0 -2.924815 1.252770 8.324049 18 1 0 -3.183341 -0.511743 8.464778 19 1 0 -3.371995 0.711843 6.224784 20 1 0 -3.282269 0.671513 3.778043 21 1 0 2.011504 -0.929687 4.312497 22 1 0 2.096734 -0.934700 1.854063 23 6 0 0.986038 0.562031 -0.555203 24 8 0 0.451195 1.738120 -0.948160 25 1 0 1.189639 2.242712 -1.346487 26 8 0 2.161932 0.302684 -0.713868 27 6 0 0.308036 -1.810714 -0.478239 28 1 0 -0.369066 -2.554677 -0.042549 29 1 0 0.187196 -1.824130 -1.568812 30 1 0 1.336144 -2.080762 -0.228885 31 1 0 -0.988503 -0.109640 -0.278313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520999 0.000000 3 C 2.588832 1.423919 0.000000 4 C 3.843756 2.433064 1.376545 0.000000 5 C 4.365673 2.846155 2.441771 1.420877 0.000000 6 C 3.818527 2.446974 2.817322 2.448459 1.435535 7 C 2.491646 1.383734 2.417702 2.793693 2.460518 8 H 2.669801 2.144170 3.410240 3.882944 3.441152 9 C 4.976973 3.753375 4.234409 3.735549 2.447856 10 C 6.225005 4.887140 5.073143 4.238713 2.818449 11 C 6.571397 5.097561 4.877078 3.747484 2.435340 12 C 5.777725 4.258806 3.743076 2.485565 1.412906 13 H 6.416742 4.909147 4.108388 2.737616 2.173230 14 O 7.907811 6.416805 6.064214 4.824026 3.652658 15 C 8.900347 7.460478 7.280982 6.112641 4.840048 16 H 9.843604 8.374296 8.074857 6.833336 5.654363 17 H 8.914256 7.525517 7.491792 6.414134 5.078119 18 H 8.977597 7.588447 7.501978 6.399857 5.103677 19 H 7.107489 5.844629 6.128557 5.322518 3.902371 20 H 5.069598 4.096283 4.870328 4.607776 3.433196 21 H 4.722893 3.418930 2.136908 1.087909 2.164231 22 H 2.801427 2.167468 1.080812 2.134728 3.419638 23 C 1.526350 2.522544 3.178206 4.466207 5.171992 24 O 2.428542 3.316532 4.166139 5.308651 5.781812 25 H 3.242471 4.089015 4.725478 5.856614 6.441770 26 O 2.411700 3.209895 3.377781 4.670728 5.640246 27 C 1.527188 2.545499 3.174353 4.443915 5.149761 28 H 2.169570 2.768407 3.413223 4.482260 5.017637 29 H 2.167022 3.487887 4.208738 5.511317 6.196059 30 H 2.153629 2.829920 2.945658 4.215788 5.179423 31 H 1.091944 2.139549 3.461331 4.572204 4.807840 6 7 8 9 10 6 C 0.000000 7 C 1.417575 0.000000 8 H 2.160984 1.089273 0.000000 9 C 1.417541 2.487401 2.712516 0.000000 10 C 2.440172 3.746837 4.085524 1.378169 0.000000 11 C 2.833191 4.250413 4.880404 2.426661 1.422936 12 C 2.459411 3.748044 4.616818 2.798671 2.426972 13 H 3.448854 4.629696 5.573823 3.885053 3.406645 14 O 4.200639 5.617055 6.240965 3.702064 2.465041 15 C 5.094140 6.491282 6.939058 4.244297 2.868360 16 H 6.064909 7.476331 7.976725 5.298172 3.927278 17 H 5.111952 6.456245 6.786301 4.093872 2.763282 18 H 5.219589 6.566696 6.935836 4.284700 2.981422 19 H 3.416071 4.616843 4.770044 2.131550 1.083934 20 H 2.163458 2.717558 2.487044 1.088064 2.136529 21 H 3.432669 3.881591 4.970845 4.607474 4.874332 22 H 3.897787 3.391904 4.297682 5.314829 6.128419 23 C 4.785888 3.559282 3.756870 5.964418 7.165456 24 O 5.188107 3.965745 3.894031 6.164797 7.399588 25 H 5.977058 4.829575 4.832525 6.981429 8.163620 26 O 5.534153 4.443011 4.819245 6.817972 7.926249 27 C 4.783513 3.580328 3.791228 5.964980 7.152616 28 H 4.600438 3.520329 3.691979 5.674920 6.822130 29 H 5.726806 4.434498 4.444743 6.835905 8.080828 30 H 5.113095 4.075228 4.518225 6.412857 7.492397 31 H 3.949051 2.531736 2.239298 4.869015 6.207429 11 12 13 14 15 11 C 0.000000 12 C 1.383804 0.000000 13 H 2.130317 1.086561 0.000000 14 O 1.369104 2.338902 2.527369 0.000000 15 C 2.408318 3.646044 3.939256 1.416679 0.000000 16 H 3.276746 4.349762 4.403432 2.012255 1.091888 17 H 2.716066 4.037823 4.491215 2.091674 1.098658 18 H 2.787436 4.027310 4.409709 2.093500 1.098365 19 H 2.182777 3.410213 4.301531 2.745244 2.576523 20 H 3.413278 3.886724 4.973069 4.594800 4.903183 21 H 4.091472 2.713529 2.513237 4.931744 6.308291 22 H 5.838462 4.617631 4.802818 6.956450 8.226892 23 C 7.426396 6.552422 7.090345 8.726437 9.780007 24 O 7.824071 7.112184 7.741795 9.129310 10.079946 25 H 8.507167 7.736781 8.286580 9.774470 10.766161 26 O 7.999413 6.973702 7.347317 9.237570 10.391339 27 C 7.398711 6.519861 7.049401 8.692214 9.717021 28 H 7.105723 6.314555 6.879347 8.375875 9.333466 29 H 8.414979 7.578882 8.132217 9.727259 10.714785 30 H 7.535552 6.502139 6.872983 8.765568 9.894668 31 H 6.781075 6.185488 6.953199 8.146529 9.003907 16 17 18 19 20 16 H 0.000000 17 H 1.782614 0.000000 18 H 1.781447 1.788896 0.000000 19 H 3.650328 2.213479 2.559360 0.000000 20 H 5.984411 4.596934 4.834807 2.448717 0.000000 21 H 6.885384 6.724798 6.663522 5.944200 5.556394 22 H 8.966926 8.477128 8.471106 7.191752 5.934248 23 C 10.675973 9.726922 9.994837 8.061211 6.083376 24 O 10.999352 9.879619 10.338043 8.192750 6.116650 25 H 11.646739 10.555946 11.089224 8.970853 6.980504 26 O 11.223142 10.414489 10.652829 8.884629 7.067717 27 C 10.638448 9.864914 9.687857 8.052107 6.096530 28 H 10.267297 9.540884 9.190665 7.679010 5.787225 29 H 11.658693 10.817607 10.665636 8.935274 6.845018 30 H 10.749151 10.120321 9.923071 8.462568 6.705239 31 H 10.002417 8.922225 9.023338 6.974678 4.724996 21 22 23 24 25 21 H 0.000000 22 H 2.459916 0.000000 23 C 5.193391 3.046049 0.000000 24 O 6.101333 4.207638 1.350429 0.000000 25 H 6.539394 4.600249 1.868762 0.979069 0.000000 26 O 5.177423 2.851252 1.214562 2.245437 2.260369 27 C 5.160345 3.066997 2.468913 3.582673 4.238082 28 H 5.222463 3.507368 3.437003 4.463302 5.210062 29 H 6.222372 4.019141 2.712806 3.625539 4.194463 30 H 4.733417 2.496122 2.685779 3.985518 4.467988 31 H 5.545092 3.840109 2.103954 2.436317 3.379179 26 27 28 29 30 26 O 0.000000 27 C 2.821153 0.000000 28 H 3.875710 1.096254 0.000000 29 H 3.025533 1.097329 1.781181 0.000000 30 H 2.568647 1.091838 1.779623 1.783633 0.000000 31 H 3.207016 2.148170 2.533277 2.446861 3.048237 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.044160 0.456851 0.591694 2 6 0 -1.616338 0.001010 0.332901 3 6 0 -1.268493 -1.356776 0.081972 4 6 0 0.047178 -1.723602 -0.089271 5 6 0 1.099503 -0.770971 -0.026050 6 6 0 0.752866 0.601299 0.213698 7 6 0 -0.610303 0.949529 0.386975 8 1 0 -0.860226 1.992454 0.577665 9 6 0 1.798808 1.556667 0.265626 10 6 0 3.117445 1.192746 0.097974 11 6 0 3.456838 -0.169331 -0.135063 12 6 0 2.457083 -1.124231 -0.194827 13 1 0 2.734549 -2.158706 -0.377827 14 8 0 4.737537 -0.618682 -0.314896 15 6 0 5.824026 0.273810 -0.141753 16 1 0 6.718603 -0.283829 -0.426339 17 1 0 5.734790 1.158182 -0.787488 18 1 0 5.926924 0.601242 0.901610 19 1 0 3.889775 1.951967 0.142736 20 1 0 1.548006 2.599738 0.447245 21 1 0 0.298082 -2.766139 -0.272872 22 1 0 -2.052757 -2.096245 0.002784 23 6 0 -3.944267 0.209773 -0.615991 24 8 0 -4.123647 1.277603 -1.422974 25 1 0 -4.734326 0.975968 -2.126297 26 8 0 -4.482609 -0.857909 -0.829069 27 6 0 -3.683908 -0.222037 1.800884 28 1 0 -3.061442 -0.084109 2.692670 29 1 0 -4.675011 0.206409 1.996540 30 1 0 -3.788536 -1.291194 1.605777 31 1 0 -3.046347 1.537738 0.746680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4519048 0.1936485 0.1858883 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1120.5693578107 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.78D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.015803 0.000655 0.007706 Ang= -2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.608092486 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0094 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 0.000060639 0.009265407 -0.005849002 2 6 -0.009350561 0.003068430 0.001686908 3 6 -0.004126642 0.002557830 0.000192611 4 6 0.002774579 -0.001402098 -0.001362574 5 6 -0.002358420 0.001226196 -0.001471401 6 6 0.000801780 0.000306284 0.002360047 7 6 0.002668372 -0.001296046 0.000433782 8 1 0.000639980 -0.000062153 0.000646422 9 6 0.000025214 -0.000445090 -0.000108161 10 6 0.000830579 -0.000537574 0.001804722 11 6 -0.002108861 -0.000386691 -0.000655338 12 6 0.000642503 0.000045557 0.001776079 13 1 -0.000139512 -0.000140760 -0.000224157 14 8 0.001785659 -0.000405493 -0.001745222 15 6 -0.001673707 0.001955080 -0.000657258 16 1 0.000410064 -0.000057155 -0.000183571 17 1 0.000440070 -0.000216716 0.000948532 18 1 0.000143116 -0.000208693 -0.001470509 19 1 -0.000298581 -0.000413097 0.000273078 20 1 0.000236100 0.000109830 0.000324320 21 1 -0.000034210 0.000527593 -0.000139819 22 1 0.003139491 -0.001444136 -0.001690259 23 6 0.009780830 -0.007160428 0.001505030 24 8 -0.002533445 0.000444925 0.000292450 25 1 -0.001641390 -0.000838748 0.001941967 26 8 0.001619280 0.004052630 -0.000233159 27 6 -0.000802783 -0.005806994 0.000193414 28 1 0.000384586 0.000999415 -0.000439650 29 1 0.001734609 -0.001498945 0.001207383 30 1 0.000417046 -0.002147239 -0.002261417 31 1 -0.003466386 -0.000091122 0.002904749 ------------------------------------------------------------------- Cartesian Forces: Max 0.009780830 RMS 0.002499451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010824900 RMS 0.002120005 Search for a local minimum. Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -3.84D-04 DEPred=-1.39D-03 R= 2.76D-01 Trust test= 2.76D-01 RLast= 1.96D+00 DXMaxT set to 2.67D+00 ITU= 0 1 1 1 1 1 1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00286 0.00370 0.01286 0.01387 Eigenvalues --- 0.01487 0.01601 0.01724 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01770 0.01781 0.01876 0.02084 Eigenvalues --- 0.02380 0.04860 0.05722 0.05885 0.08354 Eigenvalues --- 0.09485 0.09538 0.09605 0.10233 0.14028 Eigenvalues --- 0.15075 0.15889 0.15979 0.15993 0.16000 Eigenvalues --- 0.16000 0.16007 0.16036 0.16051 0.16146 Eigenvalues --- 0.16477 0.16610 0.17386 0.19740 0.22274 Eigenvalues --- 0.22431 0.23365 0.23598 0.24414 0.24726 Eigenvalues --- 0.24845 0.25280 0.26543 0.29008 0.29657 Eigenvalues --- 0.30986 0.32316 0.32923 0.33584 0.34594 Eigenvalues --- 0.34763 0.34767 0.34797 0.34811 0.34813 Eigenvalues --- 0.34813 0.34815 0.34821 0.34855 0.34958 Eigenvalues --- 0.35151 0.36065 0.37816 0.38380 0.38685 Eigenvalues --- 0.39557 0.40901 0.41482 0.41738 0.41749 Eigenvalues --- 0.41864 0.41977 0.42271 0.44552 0.52049 Eigenvalues --- 0.63994 0.75494 RFO step: Lambda=-1.25547157D-03 EMin= 1.10695090D-03 Quartic linear search produced a step of -0.38391. Iteration 1 RMS(Cart)= 0.06325111 RMS(Int)= 0.00470728 Iteration 2 RMS(Cart)= 0.00505565 RMS(Int)= 0.00006518 Iteration 3 RMS(Cart)= 0.00004858 RMS(Int)= 0.00005206 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87427 0.00075 -0.00313 0.00559 0.00246 2.87674 R2 2.88438 0.00099 -0.00003 0.00322 0.00319 2.88758 R3 2.88597 0.00852 0.01628 -0.00329 0.01299 2.89896 R4 2.06348 0.00218 0.00089 0.00263 0.00352 2.06699 R5 2.69082 -0.00146 0.00104 -0.00249 -0.00145 2.68937 R6 2.61488 -0.00188 -0.00372 0.00000 -0.00372 2.61116 R7 2.60129 -0.00179 -0.00213 -0.00031 -0.00244 2.59885 R8 2.04244 0.00380 0.00264 0.00366 0.00629 2.04873 R9 2.68507 0.00100 0.00213 0.00028 0.00241 2.68748 R10 2.05585 -0.00023 -0.00032 -0.00009 -0.00041 2.05543 R11 2.71277 -0.00121 -0.00129 -0.00068 -0.00197 2.71080 R12 2.67000 0.00024 -0.00011 0.00088 0.00076 2.67077 R13 2.67883 0.00121 0.00219 0.00075 0.00294 2.68177 R14 2.67876 -0.00005 -0.00086 0.00084 -0.00002 2.67874 R15 2.05843 -0.00088 -0.00011 -0.00128 -0.00139 2.05704 R16 2.60436 -0.00040 0.00035 -0.00038 -0.00003 2.60433 R17 2.05614 -0.00034 -0.00020 -0.00034 -0.00055 2.05560 R18 2.68896 -0.00234 -0.00175 -0.00190 -0.00365 2.68531 R19 2.04834 0.00027 -0.00013 0.00075 0.00062 2.04896 R20 2.61501 -0.00061 0.00026 0.00011 0.00038 2.61539 R21 2.58723 -0.00309 -0.00077 -0.00418 -0.00495 2.58228 R22 2.05330 -0.00020 -0.00024 -0.00034 -0.00058 2.05272 R23 2.67714 0.00011 0.00062 0.00006 0.00067 2.67781 R24 2.06337 -0.00007 -0.00004 0.00005 0.00000 2.06337 R25 2.07616 -0.00061 -0.00025 -0.00037 -0.00061 2.07555 R26 2.07561 0.00024 -0.00008 -0.00001 -0.00008 2.07553 R27 2.55194 0.00066 0.00628 -0.00267 0.00361 2.55555 R28 2.29519 0.00074 -0.00303 0.00280 -0.00023 2.29496 R29 1.85017 -0.00246 -0.00154 -0.00094 -0.00249 1.84769 R30 2.07162 -0.00109 -0.00132 -0.00044 -0.00176 2.06986 R31 2.07365 -0.00137 -0.00196 -0.00043 -0.00238 2.07127 R32 2.06327 0.00041 0.00170 -0.00007 0.00163 2.06491 A1 1.95029 -0.00470 0.00269 -0.00898 -0.00625 1.94404 A2 1.97658 0.00003 0.00331 -0.00979 -0.00648 1.97010 A3 1.89937 -0.00032 -0.00084 -0.00749 -0.00833 1.89104 A4 1.88334 0.00410 -0.00275 0.01687 0.01410 1.89744 A5 1.84560 0.00175 0.00315 0.00461 0.00772 1.85332 A6 1.90373 -0.00068 -0.00581 0.00615 0.00021 1.90393 A7 2.14729 -0.00972 -0.01177 -0.01030 -0.02207 2.12522 A8 2.06056 0.00978 0.01283 0.01169 0.02452 2.08508 A9 2.07478 -0.00005 -0.00093 -0.00127 -0.00220 2.07258 A10 2.10542 0.00141 0.00263 0.00186 0.00449 2.10990 A11 2.08065 -0.00059 -0.00024 0.00012 -0.00013 2.08053 A12 2.09682 -0.00082 -0.00232 -0.00194 -0.00425 2.09257 A13 2.12194 -0.00117 -0.00228 -0.00080 -0.00308 2.11887 A14 2.09070 0.00057 0.00179 0.00005 0.00183 2.09253 A15 2.07053 0.00061 0.00050 0.00077 0.00126 2.07179 A16 2.05952 0.00029 0.00032 -0.00007 0.00026 2.05978 A17 2.13966 -0.00017 -0.00010 -0.00001 -0.00011 2.13955 A18 2.08400 -0.00012 -0.00022 0.00007 -0.00015 2.08385 A19 2.07995 -0.00032 0.00016 -0.00044 -0.00028 2.07967 A20 2.06259 0.00028 0.00058 -0.00016 0.00041 2.06300 A21 2.14064 0.00004 -0.00073 0.00060 -0.00013 2.14051 A22 2.12466 -0.00016 0.00013 0.00072 0.00085 2.12551 A23 2.09017 0.00030 0.00185 -0.00025 0.00159 2.09176 A24 2.06830 -0.00014 -0.00196 -0.00044 -0.00240 2.06589 A25 2.12182 -0.00009 0.00014 0.00043 0.00057 2.12239 A26 2.07388 0.00022 0.00032 -0.00011 0.00021 2.07409 A27 2.08747 -0.00013 -0.00046 -0.00031 -0.00077 2.08670 A28 2.09544 -0.00059 -0.00093 -0.00088 -0.00181 2.09363 A29 2.08491 0.00046 0.00010 0.00145 0.00155 2.08646 A30 2.10283 0.00013 0.00083 -0.00057 0.00026 2.10309 A31 2.08897 0.00152 0.00116 0.00174 0.00290 2.09187 A32 2.16373 -0.00170 -0.00036 -0.00360 -0.00396 2.15977 A33 2.03048 0.00019 -0.00080 0.00187 0.00107 2.03155 A34 2.11354 -0.00099 -0.00073 -0.00119 -0.00192 2.11162 A35 2.09846 0.00036 0.00030 0.00015 0.00045 2.09891 A36 2.07118 0.00063 0.00043 0.00105 0.00148 2.07266 A37 2.08815 -0.00426 -0.00316 -0.00613 -0.00929 2.07887 A38 1.84912 -0.00045 -0.00083 0.00064 -0.00019 1.84892 A39 1.95302 0.00081 -0.00024 -0.00005 -0.00029 1.95274 A40 1.95600 -0.00156 -0.00114 -0.00206 -0.00321 1.95280 A41 1.90123 -0.00020 0.00060 0.00026 0.00086 1.90210 A42 1.89978 0.00111 0.00098 0.00133 0.00231 1.90209 A43 1.90283 0.00033 0.00067 0.00001 0.00068 1.90350 A44 2.00771 -0.01082 -0.02278 -0.01030 -0.03324 1.97447 A45 2.14420 0.01001 0.02156 0.01080 0.03221 2.17641 A46 2.13104 0.00085 0.00104 0.00031 0.00120 2.13225 A47 1.84265 0.00002 0.00231 -0.00012 0.00219 1.84484 A48 1.92870 -0.00138 -0.00100 -0.00513 -0.00612 1.92258 A49 1.92406 0.00202 0.00093 0.00664 0.00755 1.93162 A50 1.91129 0.00385 0.00984 0.00567 0.01550 1.92679 A51 1.89513 -0.00052 0.00084 -0.00263 -0.00178 1.89335 A52 1.89968 -0.00093 -0.00510 0.00234 -0.00275 1.89693 A53 1.90461 -0.00316 -0.00580 -0.00706 -0.01290 1.89170 D1 -1.10227 -0.00024 -0.01985 0.07017 0.05033 -1.05194 D2 2.07552 -0.00064 -0.02514 0.06608 0.04095 2.11648 D3 1.02905 0.00162 -0.01895 0.07833 0.05936 1.08842 D4 -2.07634 0.00122 -0.02424 0.07424 0.04998 -2.02636 D5 -3.13382 0.00055 -0.02477 0.07434 0.04957 -3.08425 D6 0.04397 0.00014 -0.03006 0.07025 0.04019 0.08416 D7 -1.69378 0.00127 -0.28258 0.10484 -0.17762 -1.87140 D8 1.47043 -0.00050 -0.27604 0.06509 -0.21104 1.25939 D9 2.40541 0.00148 -0.28664 0.11128 -0.17520 2.23022 D10 -0.71355 -0.00029 -0.28009 0.07154 -0.20862 -0.92218 D11 0.37015 -0.00058 -0.28020 0.09382 -0.18633 0.18383 D12 -2.74881 -0.00234 -0.27365 0.05408 -0.21975 -2.96857 D13 0.95769 0.00097 -0.09888 0.04663 -0.05224 0.90544 D14 3.05270 0.00074 -0.09788 0.04434 -0.05354 2.99916 D15 -1.13480 0.00053 -0.09820 0.04334 -0.05484 -1.18964 D16 3.12594 -0.00203 -0.09520 0.04088 -0.05432 3.07162 D17 -1.06223 -0.00225 -0.09420 0.03859 -0.05562 -1.11785 D18 1.03345 -0.00246 -0.09452 0.03759 -0.05692 0.97654 D19 -1.16018 0.00184 -0.09585 0.05832 -0.03754 -1.19772 D20 0.93484 0.00162 -0.09486 0.05604 -0.03884 0.89600 D21 3.03052 0.00141 -0.09517 0.05504 -0.04013 2.99039 D22 -3.09257 -0.00060 -0.00808 -0.00587 -0.01392 -3.10649 D23 0.07507 -0.00067 -0.01180 -0.00733 -0.01911 0.05596 D24 0.01254 0.00000 -0.00258 -0.00150 -0.00408 0.00847 D25 -3.10300 -0.00007 -0.00630 -0.00296 -0.00927 -3.11227 D26 3.09494 0.00020 0.00693 0.00464 0.01159 3.10653 D27 -0.03505 0.00011 0.00494 0.00131 0.00626 -0.02878 D28 -0.01200 0.00003 0.00202 0.00093 0.00294 -0.00906 D29 3.14120 -0.00006 0.00002 -0.00240 -0.00238 3.13882 D30 -0.00248 -0.00003 0.00047 0.00166 0.00214 -0.00035 D31 3.13357 0.00019 0.00308 0.00510 0.00817 -3.14144 D32 3.11282 0.00004 0.00425 0.00317 0.00743 3.12025 D33 -0.03431 0.00027 0.00685 0.00660 0.01346 -0.02085 D34 -0.00800 0.00004 0.00215 -0.00121 0.00093 -0.00707 D35 3.13840 -0.00002 0.00036 -0.00036 0.00000 3.13840 D36 3.13906 -0.00018 -0.00043 -0.00461 -0.00503 3.13403 D37 0.00228 -0.00024 -0.00221 -0.00376 -0.00597 -0.00369 D38 0.00847 -0.00002 -0.00267 0.00061 -0.00205 0.00642 D39 -3.13195 -0.00012 -0.00305 -0.00014 -0.00318 -3.13514 D40 -3.13777 0.00004 -0.00094 -0.00021 -0.00115 -3.13892 D41 0.00499 -0.00006 -0.00132 -0.00096 -0.00228 0.00271 D42 3.13479 -0.00003 0.00225 -0.00161 0.00063 3.13542 D43 -0.00393 0.00003 0.00190 -0.00208 -0.00018 -0.00411 D44 -0.00193 -0.00010 0.00043 -0.00075 -0.00032 -0.00224 D45 -3.14064 -0.00003 0.00008 -0.00121 -0.00113 3.14141 D46 0.00151 -0.00001 0.00062 -0.00051 0.00011 0.00163 D47 3.13164 0.00008 0.00260 0.00278 0.00539 3.13703 D48 -3.14130 0.00009 0.00102 0.00028 0.00130 -3.14000 D49 -0.01118 0.00018 0.00300 0.00357 0.00658 -0.00460 D50 -0.00461 0.00011 0.00153 0.00115 0.00267 -0.00194 D51 -3.14106 0.00003 -0.00043 -0.00143 -0.00186 3.14027 D52 3.13819 0.00001 0.00113 0.00037 0.00150 3.13969 D53 0.00175 -0.00008 -0.00082 -0.00221 -0.00304 -0.00129 D54 0.00108 -0.00002 -0.00082 0.00036 -0.00046 0.00063 D55 3.13995 0.00010 -0.00015 0.00114 0.00099 3.14094 D56 3.13749 0.00007 0.00115 0.00296 0.00411 -3.14159 D57 -0.00683 0.00019 0.00182 0.00374 0.00556 -0.00128 D58 0.00214 -0.00014 -0.00012 -0.00209 -0.00222 -0.00007 D59 3.13929 -0.00019 -0.00043 0.00209 0.00165 3.14095 D60 -3.13669 -0.00026 -0.00080 -0.00288 -0.00368 -3.14037 D61 0.00046 -0.00031 -0.00111 0.00130 0.00019 0.00065 D62 -0.00168 0.00020 0.00030 0.00228 0.00258 0.00090 D63 3.13708 0.00013 0.00065 0.00273 0.00338 3.14046 D64 -3.13916 0.00025 0.00059 -0.00158 -0.00100 -3.14016 D65 -0.00040 0.00018 0.00093 -0.00112 -0.00020 -0.00060 D66 0.10885 -0.00152 -0.04230 -0.02924 -0.07154 0.03731 D67 -3.03705 -0.00157 -0.04260 -0.02519 -0.06779 -3.10484 D68 -3.05241 -0.00105 -0.03020 -0.02041 -0.05061 -3.10301 D69 -0.98260 -0.00113 -0.03012 -0.01972 -0.04984 -1.03244 D70 1.16111 -0.00126 -0.03026 -0.02128 -0.05153 1.10958 D71 -3.11413 -0.00189 0.00887 -0.05348 -0.04426 3.12479 D72 0.00503 0.00000 0.00293 -0.01391 -0.01133 -0.00631 Item Value Threshold Converged? Maximum Force 0.010825 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.439101 0.001800 NO RMS Displacement 0.064661 0.001200 NO Predicted change in Energy=-1.431991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008138 -0.394679 0.064632 2 6 0 0.003610 -0.341144 1.585987 3 6 0 1.160817 -0.660471 2.350356 4 6 0 1.125069 -0.645890 3.725067 5 6 0 -0.063105 -0.312552 4.431925 6 6 0 -1.230963 0.019476 3.667961 7 6 0 -1.160006 -0.004565 2.250808 8 1 0 -2.054990 0.245388 1.683849 9 6 0 -2.415246 0.360115 4.368554 10 6 0 -2.460789 0.374453 5.745880 11 6 0 -1.301356 0.043083 6.497657 12 6 0 -0.129003 -0.293398 5.843567 13 1 0 0.746819 -0.542568 6.435848 14 8 0 -1.259448 0.033126 7.863463 15 6 0 -2.439673 0.324655 8.591521 16 1 0 -2.156259 0.296707 9.645617 17 1 0 -2.831630 1.322630 8.353297 18 1 0 -3.225665 -0.421443 8.413016 19 1 0 -3.384397 0.640716 6.247553 20 1 0 -3.306598 0.614882 3.799483 21 1 0 2.019171 -0.892539 4.293234 22 1 0 2.085126 -0.898837 1.836352 23 6 0 1.039229 0.567426 -0.523681 24 8 0 0.481547 1.656010 -1.100566 25 1 0 1.229480 2.197457 -1.422174 26 8 0 2.241684 0.402548 -0.481505 27 6 0 0.280119 -1.802081 -0.481809 28 1 0 -0.401521 -2.524478 -0.020035 29 1 0 0.133171 -1.830687 -1.567606 30 1 0 1.308059 -2.102684 -0.265078 31 1 0 -0.967024 -0.053694 -0.294812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522304 0.000000 3 C 2.573684 1.423151 0.000000 4 C 3.835287 2.434379 1.375253 0.000000 5 C 4.368646 2.846863 2.439664 1.422153 0.000000 6 C 3.832868 2.447209 2.814076 2.448848 1.434494 7 C 2.509206 1.381764 2.413782 2.793976 2.460755 8 H 2.699638 2.142762 3.406792 3.882489 3.439596 9 C 4.996624 3.753039 4.231187 3.736302 2.447256 10 C 6.242095 4.887745 5.071162 4.240655 2.819103 11 C 6.579530 5.096574 4.874155 3.748263 2.434541 12 C 5.781449 4.259912 3.741778 2.486964 1.413309 13 H 6.415599 4.910609 4.108107 2.738993 2.173613 14 O 7.912747 6.414211 6.060785 4.824242 3.650505 15 C 8.900397 7.449189 7.272286 6.109968 4.832841 16 H 9.846721 8.368365 8.070937 6.834363 5.651113 17 H 8.928349 7.523511 7.477141 6.399301 5.071066 18 H 8.952861 7.552681 7.486936 6.399697 5.085541 19 H 7.128103 5.845754 6.127006 5.324807 3.903358 20 H 5.094684 4.095244 4.866652 4.608118 3.432253 21 H 4.708842 3.419899 2.136680 1.087689 2.165986 22 H 2.776156 2.169427 1.084143 2.133761 3.419887 23 C 1.528040 2.519664 3.127716 4.419430 5.152429 24 O 2.405645 3.381511 4.211456 5.385128 5.897485 25 H 3.228225 4.122655 4.733334 5.881293 6.499337 26 O 2.433631 3.136332 3.212121 4.476751 5.474049 27 C 1.534063 2.546876 3.178060 4.443931 5.145997 28 H 2.170491 2.740509 3.396201 4.459300 4.982679 29 H 2.177602 3.490082 4.216146 5.513619 6.191739 30 H 2.171585 2.868982 2.990344 4.251704 5.210230 31 H 1.093806 2.135922 3.448594 4.570227 4.819348 6 7 8 9 10 6 C 0.000000 7 C 1.419133 0.000000 8 H 2.160268 1.088538 0.000000 9 C 1.417530 2.488668 2.711197 0.000000 10 C 2.440538 3.748496 4.084290 1.378154 0.000000 11 C 2.830669 4.249468 4.876642 2.423704 1.421006 12 C 2.458753 3.748908 4.615514 2.798151 2.427507 13 H 3.448001 4.630334 5.572478 3.884225 3.406719 14 O 4.195621 5.613663 6.234226 3.695562 2.458430 15 C 5.078932 6.476927 6.918830 4.223187 2.846155 16 H 6.055196 7.467697 7.962578 5.283796 3.912382 17 H 5.119836 6.464995 6.800380 4.120436 2.799141 18 H 5.166119 6.512569 6.862713 4.198248 2.886538 19 H 3.417237 4.619337 4.769801 2.132752 1.084262 20 H 2.163346 2.718450 2.485751 1.087775 2.135804 21 H 3.433090 3.881645 4.970166 4.608564 4.877037 22 H 3.898017 3.391515 4.298031 5.315106 6.129520 23 C 4.798321 3.586306 3.814589 5.992523 7.182949 24 O 5.324452 4.084594 4.022044 6.323134 7.561320 25 H 6.058618 4.904012 4.923992 7.084658 8.265738 26 O 5.424398 4.382096 4.814028 6.723977 7.803484 27 C 4.777241 3.573824 3.786151 5.955342 7.143808 28 H 4.556423 3.475915 3.648196 5.624560 6.774228 29 H 5.717965 4.425755 4.435098 6.821439 8.067115 30 H 5.139941 4.101601 4.541129 6.434199 7.514788 31 H 3.972227 2.553396 2.277766 4.900567 6.237355 11 12 13 14 15 11 C 0.000000 12 C 1.384003 0.000000 13 H 2.131157 1.086254 0.000000 14 O 1.366485 2.337628 2.528758 0.000000 15 C 2.399858 3.643135 3.943695 1.417034 0.000000 16 H 3.271826 4.348975 4.408499 2.012416 1.091890 17 H 2.724405 4.026722 4.467760 2.091534 1.098333 18 H 2.754515 4.025889 4.438975 2.091566 1.098321 19 H 2.181462 3.410772 4.301461 2.737835 2.546878 20 H 3.409998 3.885918 4.971951 4.587504 4.878465 21 H 4.093991 2.716091 2.516377 4.934849 6.311744 22 H 5.838085 4.618084 4.803474 6.955631 8.222107 23 C 7.419734 6.530515 7.053555 8.712840 9.759539 24 O 7.969521 7.238366 7.855040 9.274623 10.209926 25 H 8.588956 7.800053 8.336018 9.854042 10.827934 26 O 7.835244 6.790511 7.139863 9.057201 10.209847 27 C 7.390442 6.515665 7.046855 8.682271 9.708017 28 H 7.062746 6.279635 6.850188 8.332282 9.296802 29 H 8.403412 7.573472 8.129643 9.713818 10.699200 30 H 7.559626 6.531019 6.902997 8.787887 9.918509 31 H 6.801380 6.199954 6.962617 8.163975 9.015473 16 17 18 19 20 16 H 0.000000 17 H 1.782901 0.000000 18 H 1.782884 1.789028 0.000000 19 H 3.629533 2.281385 2.417149 0.000000 20 H 5.966724 4.632896 4.729186 2.449442 0.000000 21 H 6.891773 6.702340 6.686018 5.947166 5.556970 22 H 8.966789 8.460496 8.466695 7.193372 5.934300 23 C 10.662976 9.713631 9.951469 8.088476 6.130107 24 O 11.148371 10.023164 10.419572 8.364879 6.280484 25 H 11.729112 10.621571 11.110262 9.084933 7.095510 26 O 11.041364 10.229311 10.472983 8.774380 7.011090 27 C 10.625706 9.874508 9.659948 8.042403 6.085698 28 H 10.220716 9.529867 9.138648 7.628805 5.734437 29 H 11.640605 10.823945 10.624527 8.919520 6.827772 30 H 10.769423 10.156092 9.934311 8.482909 6.723160 31 H 10.017444 8.953257 9.003497 7.009168 4.762757 21 22 23 24 25 21 H 0.000000 22 H 2.457775 0.000000 23 C 5.127812 2.968768 0.000000 24 O 6.160558 4.210012 1.352339 0.000000 25 H 6.545042 4.575714 1.870959 0.977753 0.000000 26 O 4.952262 2.662813 1.214439 2.247774 2.265196 27 C 5.162616 3.073722 2.488486 3.518782 4.216856 28 H 5.208384 3.503184 3.448085 4.407248 5.188722 29 H 6.227886 4.033039 2.767972 3.535046 4.177199 30 H 4.769522 2.543440 2.696041 3.938140 4.453792 31 H 5.538157 3.817296 2.112634 2.381320 3.341146 26 27 28 29 30 26 O 0.000000 27 C 2.950953 0.000000 28 H 3.970764 1.095320 0.000000 29 H 3.257726 1.096069 1.778263 0.000000 30 H 2.682291 1.092701 1.777814 1.775084 0.000000 31 H 3.246355 2.155734 2.549523 2.447067 3.061903 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.054000 0.511761 0.541926 2 6 0 -1.615346 0.059318 0.334614 3 6 0 -1.277335 -1.313952 0.175753 4 6 0 0.032721 -1.706357 0.030529 5 6 0 1.094330 -0.760048 0.033078 6 6 0 0.760332 0.626893 0.183460 7 6 0 -0.601479 0.998109 0.330455 8 1 0 -0.840011 2.053668 0.447993 9 6 0 1.814817 1.574220 0.178531 10 6 0 3.130562 1.189590 0.036471 11 6 0 3.455830 -0.185859 -0.110497 12 6 0 2.449223 -1.135705 -0.110411 13 1 0 2.717977 -2.181926 -0.225046 14 8 0 4.731692 -0.652698 -0.257190 15 6 0 5.810290 0.265586 -0.220193 16 1 0 6.712189 -0.324051 -0.396625 17 1 0 5.724185 1.030024 -1.004129 18 1 0 5.892815 0.761107 0.756515 19 1 0 3.910728 1.942561 0.036720 20 1 0 1.573145 2.628874 0.290578 21 1 0 0.272717 -2.760375 -0.089948 22 1 0 -2.069098 -2.054109 0.150363 23 6 0 -3.939103 0.112715 -0.638016 24 8 0 -4.289600 1.160778 -1.417462 25 1 0 -4.833906 0.784742 -2.137413 26 8 0 -4.296411 -1.022149 -0.881484 27 6 0 -3.673478 -0.042182 1.831400 28 1 0 -3.020416 0.169210 2.684952 29 1 0 -4.650759 0.417046 2.019539 30 1 0 -3.809904 -1.123593 1.754365 31 1 0 -3.069295 1.604845 0.578621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4457555 0.1940210 0.1862275 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1120.9069136091 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 0.036966 -0.000768 -0.001516 Ang= 4.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.609704655 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0094 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 -0.000602479 0.005773106 -0.005030190 2 6 -0.003882490 0.002115603 0.001123930 3 6 -0.000255093 0.000412052 0.000742932 4 6 0.001359275 -0.000699510 -0.000642406 5 6 -0.001348103 0.000623299 -0.000549578 6 6 0.000496950 -0.000136536 0.001509223 7 6 0.001332882 -0.000475198 -0.000609573 8 1 0.000085612 0.000083928 0.000062513 9 6 0.000091539 -0.000082510 -0.000641588 10 6 0.000244794 -0.000145268 0.000810355 11 6 -0.000896869 -0.000291944 -0.001127931 12 6 0.000263147 0.000089858 0.000688172 13 1 -0.000001475 -0.000028577 -0.000081217 14 8 0.001090602 -0.000202993 0.000113327 15 6 -0.001014010 0.000793055 0.000014639 16 1 0.000293331 -0.000115720 -0.000195259 17 1 0.000251479 -0.000031350 0.000249701 18 1 0.000055148 -0.000074675 -0.000632296 19 1 0.000019336 -0.000203290 -0.000006381 20 1 0.000042120 -0.000022091 0.000124519 21 1 -0.000094813 0.000155135 -0.000046617 22 1 0.000782195 -0.000116170 -0.000775146 23 6 0.005250661 -0.002257217 0.005512701 24 8 -0.000908250 0.000499450 -0.000554522 25 1 -0.000907368 -0.000304108 0.000360876 26 8 -0.001464116 0.000271273 -0.001253816 27 6 -0.000139159 -0.003857877 0.000065911 28 1 0.000208386 0.000408468 -0.000555847 29 1 0.000696703 -0.000477697 0.000054304 30 1 0.000360917 -0.000863058 -0.000241403 31 1 -0.001410855 -0.000839437 0.001510667 ------------------------------------------------------------------- Cartesian Forces: Max 0.005773106 RMS 0.001432687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004840017 RMS 0.000869268 Search for a local minimum. Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -1.61D-03 DEPred=-1.43D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 4.4937D+00 1.6313D+00 Trust test= 1.13D+00 RLast= 5.44D-01 DXMaxT set to 2.67D+00 ITU= 1 0 1 1 1 1 1 1 0 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00292 0.00370 0.01230 0.01362 Eigenvalues --- 0.01479 0.01596 0.01727 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01769 0.01781 0.01879 0.02007 Eigenvalues --- 0.02373 0.04985 0.05791 0.06020 0.07991 Eigenvalues --- 0.09471 0.09509 0.09598 0.10239 0.14027 Eigenvalues --- 0.15066 0.15904 0.15964 0.15987 0.16000 Eigenvalues --- 0.16000 0.16008 0.16028 0.16043 0.16167 Eigenvalues --- 0.16389 0.16520 0.17333 0.19785 0.22131 Eigenvalues --- 0.22384 0.23100 0.23591 0.23676 0.24451 Eigenvalues --- 0.24774 0.25210 0.25385 0.26635 0.29793 Eigenvalues --- 0.30012 0.32321 0.32714 0.33684 0.34596 Eigenvalues --- 0.34761 0.34775 0.34797 0.34807 0.34813 Eigenvalues --- 0.34813 0.34815 0.34818 0.34858 0.34928 Eigenvalues --- 0.35177 0.35791 0.37574 0.38417 0.38586 Eigenvalues --- 0.39172 0.40546 0.41471 0.41736 0.41745 Eigenvalues --- 0.41807 0.41900 0.42272 0.44054 0.47876 Eigenvalues --- 0.62493 0.75718 RFO step: Lambda=-7.80564023D-04 EMin= 1.56848336D-03 Quartic linear search produced a step of 0.18725. Iteration 1 RMS(Cart)= 0.05370342 RMS(Int)= 0.00140468 Iteration 2 RMS(Cart)= 0.00214808 RMS(Int)= 0.00003167 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00003161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87674 0.00019 0.00046 0.00438 0.00484 2.88158 R2 2.88758 -0.00137 0.00060 -0.00426 -0.00367 2.88391 R3 2.89896 0.00484 0.00243 0.00225 0.00468 2.90364 R4 2.06699 0.00050 0.00066 0.00057 0.00123 2.06822 R5 2.68937 0.00030 -0.00027 0.00185 0.00158 2.69095 R6 2.61116 -0.00163 -0.00070 -0.00314 -0.00383 2.60732 R7 2.59885 -0.00095 -0.00046 -0.00091 -0.00136 2.59749 R8 2.04873 0.00106 0.00118 0.00173 0.00291 2.05164 R9 2.68748 0.00059 0.00045 0.00120 0.00166 2.68914 R10 2.05543 -0.00014 -0.00008 -0.00025 -0.00033 2.05510 R11 2.71080 -0.00047 -0.00037 -0.00090 -0.00127 2.70953 R12 2.67077 -0.00014 0.00014 -0.00014 0.00000 2.67077 R13 2.68177 0.00050 0.00055 0.00097 0.00152 2.68330 R14 2.67874 -0.00041 0.00000 -0.00085 -0.00085 2.67789 R15 2.05704 -0.00008 -0.00026 -0.00011 -0.00037 2.05667 R16 2.60433 -0.00005 -0.00001 0.00029 0.00028 2.60462 R17 2.05560 -0.00010 -0.00010 -0.00017 -0.00027 2.05533 R18 2.68531 -0.00076 -0.00068 -0.00055 -0.00123 2.68408 R19 2.04896 -0.00007 0.00012 -0.00051 -0.00039 2.04857 R20 2.61539 -0.00045 0.00007 -0.00005 0.00002 2.61541 R21 2.58228 -0.00043 -0.00093 0.00227 0.00134 2.58362 R22 2.05272 -0.00004 -0.00011 -0.00012 -0.00023 2.05249 R23 2.67781 0.00018 0.00013 0.00164 0.00177 2.67958 R24 2.06337 -0.00011 0.00000 -0.00020 -0.00020 2.06317 R25 2.07555 -0.00017 -0.00011 -0.00017 -0.00028 2.07526 R26 2.07553 0.00011 -0.00002 -0.00017 -0.00018 2.07534 R27 2.55555 0.00099 0.00068 0.00298 0.00365 2.55920 R28 2.29496 -0.00153 -0.00004 -0.00112 -0.00117 2.29379 R29 1.84769 -0.00098 -0.00047 -0.00066 -0.00113 1.84656 R30 2.06986 -0.00063 -0.00033 -0.00121 -0.00154 2.06832 R31 2.07127 -0.00014 -0.00045 0.00035 -0.00009 2.07118 R32 2.06491 0.00053 0.00031 0.00061 0.00091 2.06582 A1 1.94404 -0.00262 -0.00117 -0.01386 -0.01500 1.92903 A2 1.97010 0.00024 -0.00121 -0.00705 -0.00827 1.96183 A3 1.89104 0.00000 -0.00156 -0.00270 -0.00418 1.88686 A4 1.89744 0.00151 0.00264 0.00410 0.00658 1.90402 A5 1.85332 0.00136 0.00145 0.01517 0.01652 1.86984 A6 1.90393 -0.00039 0.00004 0.00607 0.00596 1.90989 A7 2.12522 -0.00389 -0.00413 -0.01181 -0.01596 2.10926 A8 2.08508 0.00340 0.00459 0.01128 0.01586 2.10094 A9 2.07258 0.00049 -0.00041 0.00067 0.00025 2.07283 A10 2.10990 0.00034 0.00084 0.00135 0.00219 2.11209 A11 2.08053 -0.00049 -0.00002 -0.00254 -0.00257 2.07796 A12 2.09257 0.00015 -0.00080 0.00122 0.00042 2.09299 A13 2.11887 -0.00074 -0.00058 -0.00248 -0.00306 2.11580 A14 2.09253 0.00040 0.00034 0.00177 0.00211 2.09464 A15 2.07179 0.00034 0.00024 0.00072 0.00095 2.07274 A16 2.05978 0.00030 0.00005 0.00086 0.00091 2.06069 A17 2.13955 -0.00029 -0.00002 -0.00104 -0.00106 2.13849 A18 2.08385 -0.00001 -0.00003 0.00018 0.00015 2.08400 A19 2.07967 0.00006 -0.00005 0.00097 0.00091 2.08058 A20 2.06300 0.00030 0.00008 0.00065 0.00072 2.06373 A21 2.14051 -0.00036 -0.00002 -0.00161 -0.00164 2.13887 A22 2.12551 -0.00044 0.00016 -0.00138 -0.00122 2.12429 A23 2.09176 0.00024 0.00030 0.00073 0.00103 2.09279 A24 2.06589 0.00020 -0.00045 0.00065 0.00020 2.06609 A25 2.12239 -0.00025 0.00011 -0.00052 -0.00042 2.12198 A26 2.07409 0.00021 0.00004 0.00040 0.00044 2.07454 A27 2.08670 0.00004 -0.00014 0.00012 -0.00003 2.08667 A28 2.09363 -0.00020 -0.00034 -0.00012 -0.00046 2.09317 A29 2.08646 0.00013 0.00029 -0.00041 -0.00012 2.08634 A30 2.10309 0.00007 0.00005 0.00053 0.00058 2.10367 A31 2.09187 0.00063 0.00054 0.00056 0.00110 2.09297 A32 2.15977 -0.00051 -0.00074 0.00033 -0.00042 2.15935 A33 2.03155 -0.00012 0.00020 -0.00088 -0.00069 2.03086 A34 2.11162 -0.00047 -0.00036 -0.00074 -0.00110 2.11052 A35 2.09891 0.00016 0.00008 0.00005 0.00014 2.09905 A36 2.07266 0.00031 0.00028 0.00069 0.00097 2.07362 A37 2.07887 -0.00187 -0.00174 -0.00108 -0.00282 2.07605 A38 1.84892 -0.00040 -0.00004 -0.00106 -0.00110 1.84783 A39 1.95274 0.00012 -0.00005 -0.00104 -0.00109 1.95164 A40 1.95280 -0.00059 -0.00060 -0.00075 -0.00135 1.95145 A41 1.90210 0.00010 0.00016 0.00083 0.00099 1.90309 A42 1.90209 0.00054 0.00043 0.00106 0.00149 1.90358 A43 1.90350 0.00023 0.00013 0.00101 0.00113 1.90464 A44 1.97447 -0.00344 -0.00622 -0.00730 -0.01358 1.96090 A45 2.17641 0.00247 0.00603 0.00470 0.01068 2.18709 A46 2.13225 0.00097 0.00023 0.00255 0.00272 2.13497 A47 1.84484 0.00047 0.00041 0.00534 0.00575 1.85059 A48 1.92258 -0.00017 -0.00115 -0.00068 -0.00183 1.92075 A49 1.93162 0.00069 0.00141 0.00270 0.00411 1.93573 A50 1.92679 0.00100 0.00290 0.00044 0.00334 1.93013 A51 1.89335 -0.00030 -0.00033 -0.00142 -0.00174 1.89161 A52 1.89693 -0.00037 -0.00051 0.00222 0.00171 1.89864 A53 1.89170 -0.00091 -0.00242 -0.00334 -0.00577 1.88594 D1 -1.05194 0.00028 0.00942 0.04029 0.04968 -1.00226 D2 2.11648 0.00020 0.00767 0.03444 0.04207 2.15855 D3 1.08842 0.00047 0.01112 0.03007 0.04123 1.12965 D4 -2.02636 0.00039 0.00936 0.02422 0.03363 -1.99273 D5 -3.08425 0.00012 0.00928 0.03134 0.04061 -3.04364 D6 0.08416 0.00004 0.00753 0.02549 0.03301 0.11717 D7 -1.87140 0.00005 -0.03326 0.13849 0.10528 -1.76612 D8 1.25939 0.00057 -0.03952 0.13304 0.09353 1.35292 D9 2.23022 0.00047 -0.03281 0.15407 0.12135 2.35157 D10 -0.92218 0.00099 -0.03906 0.14862 0.10960 -0.81258 D11 0.18383 -0.00055 -0.03489 0.13687 0.10192 0.28574 D12 -2.96857 -0.00003 -0.04115 0.13143 0.09016 -2.87840 D13 0.90544 0.00089 -0.00978 0.05773 0.04796 0.95340 D14 2.99916 0.00085 -0.01003 0.05725 0.04723 3.04639 D15 -1.18964 0.00082 -0.01027 0.05512 0.04487 -1.14477 D16 3.07162 -0.00121 -0.01017 0.03800 0.02781 3.09942 D17 -1.11785 -0.00125 -0.01041 0.03753 0.02708 -1.09078 D18 0.97654 -0.00128 -0.01066 0.03540 0.02472 1.00125 D19 -1.19772 0.00101 -0.00703 0.06152 0.05451 -1.14321 D20 0.89600 0.00097 -0.00727 0.06104 0.05378 0.94978 D21 2.99039 0.00094 -0.00751 0.05891 0.05142 3.04181 D22 -3.10649 -0.00006 -0.00261 -0.00213 -0.00465 -3.11114 D23 0.05596 -0.00002 -0.00358 -0.00330 -0.00681 0.04915 D24 0.00847 0.00006 -0.00076 0.00384 0.00307 0.01154 D25 -3.11227 0.00010 -0.00173 0.00266 0.00091 -3.11136 D26 3.10653 -0.00007 0.00217 -0.00008 0.00218 3.10871 D27 -0.02878 -0.00004 0.00117 -0.00009 0.00115 -0.02763 D28 -0.00906 -0.00008 0.00055 -0.00555 -0.00501 -0.01406 D29 3.13882 -0.00005 -0.00045 -0.00557 -0.00604 3.13278 D30 -0.00035 -0.00003 0.00040 -0.00119 -0.00077 -0.00112 D31 -3.14144 0.00006 0.00153 0.00132 0.00285 -3.13859 D32 3.12025 -0.00008 0.00139 -0.00005 0.00137 3.12162 D33 -0.02085 0.00001 0.00252 0.00245 0.00499 -0.01586 D34 -0.00707 0.00002 0.00018 0.00019 0.00035 -0.00672 D35 3.13840 -0.00001 0.00000 0.00104 0.00103 3.13943 D36 3.13403 -0.00007 -0.00094 -0.00229 -0.00322 3.13081 D37 -0.00369 -0.00009 -0.00112 -0.00144 -0.00254 -0.00623 D38 0.00642 -0.00003 -0.00038 -0.00179 -0.00218 0.00424 D39 -3.13514 -0.00005 -0.00060 -0.00003 -0.00062 -3.13576 D40 -3.13892 -0.00001 -0.00021 -0.00262 -0.00284 3.14143 D41 0.00271 -0.00003 -0.00043 -0.00086 -0.00128 0.00143 D42 3.13542 0.00001 0.00012 0.00063 0.00075 3.13617 D43 -0.00411 0.00003 -0.00003 0.00024 0.00020 -0.00390 D44 -0.00224 -0.00001 -0.00006 0.00149 0.00143 -0.00082 D45 3.14141 0.00001 -0.00021 0.00110 0.00088 -3.14089 D46 0.00163 0.00006 0.00002 0.00460 0.00464 0.00627 D47 3.13703 0.00003 0.00101 0.00462 0.00566 -3.14050 D48 -3.14000 0.00008 0.00024 0.00276 0.00301 -3.13699 D49 -0.00460 0.00006 0.00123 0.00277 0.00403 -0.00057 D50 -0.00194 0.00004 0.00050 0.00054 0.00103 -0.00091 D51 3.14027 0.00004 -0.00035 -0.00026 -0.00061 3.13965 D52 3.13969 0.00001 0.00028 0.00236 0.00265 -3.14085 D53 -0.00129 0.00002 -0.00057 0.00156 0.00100 -0.00029 D54 0.00063 0.00000 -0.00009 -0.00079 -0.00088 -0.00025 D55 3.14094 0.00005 0.00019 -0.00023 -0.00005 3.14089 D56 -3.14159 -0.00001 0.00077 0.00001 0.00078 -3.14080 D57 -0.00128 0.00005 0.00104 0.00057 0.00161 0.00033 D58 -0.00007 -0.00004 -0.00041 0.00139 0.00097 0.00090 D59 3.14095 -0.00008 0.00031 -0.00190 -0.00159 3.13935 D60 -3.14037 -0.00010 -0.00069 0.00082 0.00014 -3.14023 D61 0.00065 -0.00014 0.00004 -0.00247 -0.00243 -0.00178 D62 0.00090 0.00004 0.00048 -0.00174 -0.00126 -0.00036 D63 3.14046 0.00002 0.00063 -0.00136 -0.00073 3.13974 D64 -3.14016 0.00009 -0.00019 0.00131 0.00112 -3.13903 D65 -0.00060 0.00007 -0.00004 0.00169 0.00166 0.00106 D66 0.03731 -0.00064 -0.01340 -0.03436 -0.04776 -0.01045 D67 -3.10484 -0.00068 -0.01269 -0.03755 -0.05024 3.12810 D68 -3.10301 -0.00045 -0.00948 -0.02253 -0.03201 -3.13502 D69 -1.03244 -0.00050 -0.00933 -0.02275 -0.03208 -1.06452 D70 1.10958 -0.00054 -0.00965 -0.02275 -0.03240 1.07718 D71 3.12479 0.00013 -0.00829 -0.02019 -0.02840 3.09640 D72 -0.00631 -0.00038 -0.00212 -0.01491 -0.01711 -0.02342 Item Value Threshold Converged? Maximum Force 0.004840 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.302175 0.001800 NO RMS Displacement 0.054298 0.001200 NO Predicted change in Energy=-4.721392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000691 -0.397056 0.047511 2 6 0 -0.020461 -0.338527 1.571107 3 6 0 1.149698 -0.627650 2.329315 4 6 0 1.125338 -0.610602 3.703526 5 6 0 -0.067123 -0.302781 4.416475 6 6 0 -1.246891 -0.001044 3.659541 7 6 0 -1.185131 -0.025062 2.241150 8 1 0 -2.088316 0.207121 1.680047 9 6 0 -2.434632 0.313067 4.365742 10 6 0 -2.471844 0.331346 5.743422 11 6 0 -1.300417 0.030203 6.488055 12 6 0 -0.123867 -0.279891 5.828459 13 1 0 0.761551 -0.505551 6.415648 14 8 0 -1.249162 0.027951 7.854287 15 6 0 -2.419384 0.354274 8.585543 16 1 0 -2.139627 0.293995 9.639153 17 1 0 -2.767935 1.372078 8.365105 18 1 0 -3.234190 -0.355490 8.389528 19 1 0 -3.398391 0.576791 6.249825 20 1 0 -3.335020 0.545354 3.801570 21 1 0 2.029321 -0.831224 4.266398 22 1 0 2.075738 -0.847064 1.806811 23 6 0 1.064314 0.545008 -0.509446 24 8 0 0.535813 1.703777 -0.969877 25 1 0 1.292745 2.248198 -1.262270 26 8 0 2.257390 0.322487 -0.529855 27 6 0 0.260290 -1.816490 -0.480484 28 1 0 -0.468814 -2.513872 -0.056210 29 1 0 0.174897 -1.849260 -1.572680 30 1 0 1.265429 -2.149761 -0.209052 31 1 0 -0.967648 -0.043363 -0.319987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524867 0.000000 3 C 2.565155 1.423988 0.000000 4 C 3.831041 2.435998 1.374533 0.000000 5 C 4.370507 2.845975 2.437710 1.423029 0.000000 6 C 3.841881 2.445319 2.811721 2.449687 1.433822 7 C 2.521230 1.379736 2.412946 2.796366 2.461525 8 H 2.719219 2.141407 3.406336 3.884676 3.439951 9 C 5.008212 3.750037 4.228404 3.736987 2.446822 10 C 6.251992 4.885307 5.068665 4.241245 2.818792 11 C 6.584530 5.094176 4.871443 3.748135 2.433791 12 C 5.783476 4.259011 3.739908 2.487011 1.413309 13 H 6.414347 4.910093 4.106542 2.738427 2.173594 14 O 7.917608 6.412672 6.058850 4.824398 3.650364 15 C 8.906136 7.445611 7.269313 6.109839 4.831768 16 H 9.851807 8.365662 8.068631 6.834468 5.650467 17 H 8.943013 7.525502 7.468435 6.388968 5.068650 18 H 8.947370 7.537851 7.484566 6.405402 5.081166 19 H 7.139386 5.842826 6.124229 5.325191 3.902841 20 H 5.109605 4.091761 4.863760 4.608756 3.431704 21 H 4.701367 3.421835 2.137165 1.087514 2.167222 22 H 2.757438 2.169842 1.085681 2.134644 3.420299 23 C 1.526100 2.507204 3.072617 4.369014 5.124801 24 O 2.394772 3.307121 4.086205 5.248293 5.779497 25 H 3.222158 4.055081 4.603308 5.732354 6.372195 26 O 2.437989 3.168531 3.210077 4.480370 5.500954 27 C 1.536542 2.544056 3.177949 4.439416 5.136022 28 H 2.170738 2.753417 3.445017 4.505482 5.005516 29 H 2.182719 3.493405 4.203348 5.502360 6.190327 30 H 2.176548 2.846585 2.962013 4.206768 5.155825 31 H 1.094456 2.135538 3.441416 4.570668 4.828283 6 7 8 9 10 6 C 0.000000 7 C 1.419939 0.000000 8 H 2.160955 1.088343 0.000000 9 C 1.417078 2.487865 2.710003 0.000000 10 C 2.439990 3.748142 4.083326 1.378304 0.000000 11 C 2.829193 4.248829 4.875350 2.422947 1.420355 12 C 2.458280 3.749667 4.615795 2.798352 2.427722 13 H 3.447389 4.631077 5.572752 3.884306 3.406923 14 O 4.194847 5.613753 6.233581 3.695481 2.458200 15 C 5.076070 6.474458 6.914994 4.220031 2.842698 16 H 6.053080 7.466144 7.959746 5.281690 3.910048 17 H 5.132384 6.477661 6.819752 4.150603 2.836197 18 H 5.142739 6.489251 6.829839 4.156575 2.838096 19 H 3.416491 4.618466 4.768210 2.132640 1.084055 20 H 2.163100 2.717041 2.483855 1.087633 2.135805 21 H 3.433809 3.883842 4.972154 4.609354 4.877874 22 H 3.897207 3.390811 4.297292 5.313893 6.129116 23 C 4.797947 3.598716 3.853196 6.005320 7.186684 24 O 5.245566 4.032521 4.018473 6.263102 7.483178 25 H 5.977714 4.856082 4.924915 7.022292 8.180842 26 O 5.471353 4.432856 4.876693 6.781005 7.856191 27 C 4.765213 3.564512 3.778736 5.939993 7.128448 28 H 4.552639 3.461957 3.611257 5.604434 6.763367 29 H 5.728309 4.441021 4.464422 6.837408 8.079953 30 H 5.088689 4.064859 4.513446 6.378457 7.453526 31 H 3.989538 2.570419 2.306246 4.922919 6.258430 11 12 13 14 15 11 C 0.000000 12 C 1.384014 0.000000 13 H 2.131663 1.086131 0.000000 14 O 1.367195 2.337742 2.529284 0.000000 15 C 2.399285 3.643223 3.945389 1.417971 0.000000 16 H 3.271586 4.349025 4.409886 2.012325 1.091783 17 H 2.734512 4.019287 4.447825 2.091479 1.098183 18 H 2.739313 4.029752 4.459223 2.091374 1.098224 19 H 2.181057 3.410859 4.301637 2.737646 2.542351 20 H 3.409134 3.885976 4.971891 4.587268 4.874556 21 H 4.094505 2.716656 2.516461 4.935543 6.312796 22 H 5.837985 4.618831 4.804695 6.956478 8.221955 23 C 7.404188 6.500867 7.010867 8.693190 9.741219 24 O 7.860874 7.112488 7.712202 9.157533 10.092592 25 H 8.468266 7.660056 8.174088 9.721235 10.693282 26 O 7.873658 6.816260 7.152845 9.092662 10.245180 27 C 7.376085 6.504728 7.037504 8.668843 9.699780 28 H 7.070452 6.303887 6.887096 8.345404 9.311868 29 H 8.407401 7.571594 8.121767 9.716974 10.713326 30 H 7.495802 6.471329 6.844265 8.722559 9.858648 31 H 6.816567 6.210580 6.969399 8.179431 9.031839 16 17 18 19 20 16 H 0.000000 17 H 1.783320 0.000000 18 H 1.783665 1.789548 0.000000 19 H 3.626569 2.346138 2.339752 0.000000 20 H 5.964018 4.672355 4.676649 2.449277 0.000000 21 H 6.892948 6.683382 6.703064 5.947818 5.557624 22 H 8.967547 8.449673 8.471667 7.192623 5.932469 23 C 10.645294 9.701949 9.923697 8.099660 6.159464 24 O 11.031635 9.907909 10.298153 8.298925 6.252359 25 H 11.594874 10.485373 10.974039 9.012876 7.068123 26 O 11.078957 10.270143 10.496309 8.832700 7.077144 27 C 10.612295 9.878338 9.644845 8.025634 6.069642 28 H 10.231119 9.555371 9.145294 7.609251 5.697058 29 H 11.647135 10.853426 10.634792 8.935642 6.851004 30 H 10.702966 10.108785 9.869223 8.420356 6.671797 31 H 10.033534 8.981944 9.005015 7.032463 4.789391 21 22 23 24 25 21 H 0.000000 22 H 2.460077 0.000000 23 C 5.062997 2.885461 0.000000 24 O 6.006278 4.072855 1.354273 0.000000 25 H 6.371150 4.428654 1.876108 0.977156 0.000000 26 O 4.938331 2.619323 1.213822 2.250646 2.274936 27 C 5.160728 3.076907 2.494788 3.564785 4.266010 28 H 5.268484 3.567049 3.451471 4.430872 5.218715 29 H 6.210485 4.004816 2.766596 3.621837 4.258533 30 H 4.727761 2.533243 2.718909 3.995115 4.522395 31 H 5.535114 3.798869 2.123899 2.394838 3.353882 26 27 28 29 30 26 O 0.000000 27 C 2.926785 0.000000 28 H 3.962507 1.094506 0.000000 29 H 3.184455 1.096019 1.776444 0.000000 30 H 2.683079 1.093184 1.778634 1.771735 0.000000 31 H 3.252502 2.162769 2.534133 2.477078 3.071784 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.064895 0.562197 0.514528 2 6 0 -1.620125 0.110522 0.330546 3 6 0 -1.297239 -1.270630 0.204436 4 6 0 0.007177 -1.683973 0.074106 5 6 0 1.079480 -0.748583 0.059184 6 6 0 0.761147 0.644574 0.175900 7 6 0 -0.597447 1.036375 0.306059 8 1 0 -0.823805 2.097389 0.392662 9 6 0 1.825597 1.579767 0.154219 10 6 0 3.137569 1.177232 0.026090 11 6 0 3.447079 -0.204310 -0.087720 12 6 0 2.430351 -1.143177 -0.070771 13 1 0 2.687294 -2.194630 -0.160807 14 8 0 4.718617 -0.688830 -0.220591 15 6 0 5.801035 0.226247 -0.261148 16 1 0 6.701104 -0.380831 -0.376571 17 1 0 5.721715 0.914856 -1.112929 18 1 0 5.877781 0.808833 0.666645 19 1 0 3.925974 1.921150 0.012706 20 1 0 1.595418 2.639282 0.240192 21 1 0 0.235084 -2.742811 -0.023912 22 1 0 -2.100334 -2.001140 0.194549 23 6 0 -3.931515 0.066821 -0.639835 24 8 0 -4.175653 1.036259 -1.553422 25 1 0 -4.695918 0.612684 -2.263874 26 8 0 -4.349766 -1.065495 -0.767469 27 6 0 -3.667003 0.073104 1.840883 28 1 0 -3.033523 0.383616 2.677680 29 1 0 -4.669183 0.490010 1.992808 30 1 0 -3.748985 -1.016984 1.847034 31 1 0 -3.085481 1.656109 0.486814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4426568 0.1947756 0.1874070 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1121.9853704512 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 0.025915 0.000865 0.001764 Ang= 2.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.610302692 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 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 0.000142031 0.001954385 -0.002416957 2 6 -0.000850725 0.001577410 0.000689225 3 6 0.000482656 -0.000187451 0.000617466 4 6 0.000505284 -0.000201103 -0.000502789 5 6 -0.000630698 0.000107254 -0.000126227 6 6 0.000251011 -0.000033816 0.000782394 7 6 0.000368905 -0.000318980 -0.000766397 8 1 -0.000109945 0.000021453 -0.000046988 9 6 0.000084873 0.000028031 -0.000373434 10 6 0.000155389 -0.000085379 0.000477393 11 6 -0.000322211 0.000375636 -0.000170262 12 6 -0.000031599 -0.000071802 0.000286634 13 1 0.000026518 0.000020562 -0.000007135 14 8 0.000460682 -0.000166773 -0.000226469 15 6 -0.000409028 0.000034190 -0.000224479 16 1 0.000169131 -0.000099489 -0.000123468 17 1 0.000061835 0.000018563 -0.000132063 18 1 0.000028348 -0.000027760 -0.000066951 19 1 -0.000003404 -0.000009054 0.000058768 20 1 -0.000012499 -0.000035009 0.000057663 21 1 -0.000069134 0.000016625 -0.000007905 22 1 0.000028640 0.000043102 -0.000155697 23 6 0.001926767 0.000349824 0.003177357 24 8 -0.000059378 0.000316244 -0.000046578 25 1 -0.000399998 -0.000465535 -0.000002386 26 8 -0.001630514 -0.000003678 -0.000866603 27 6 -0.000348836 -0.002550939 -0.000245940 28 1 0.000148786 -0.000023472 -0.000060348 29 1 0.000298408 -0.000016792 0.000026829 30 1 -0.000104860 -0.000340372 -0.000006411 31 1 -0.000156438 -0.000225874 0.000401756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177357 RMS 0.000679199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814053 RMS 0.000418312 Search for a local minimum. Step number 19 out of a maximum of 167 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 17 18 19 DE= -5.98D-04 DEPred=-4.72D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 4.4937D+00 9.6351D-01 Trust test= 1.27D+00 RLast= 3.21D-01 DXMaxT set to 2.67D+00 ITU= 1 1 0 1 1 1 1 1 1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00293 0.00370 0.01254 0.01393 Eigenvalues --- 0.01508 0.01610 0.01728 0.01762 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01773 0.01781 0.01879 0.02096 Eigenvalues --- 0.02412 0.05078 0.05806 0.06127 0.07646 Eigenvalues --- 0.09461 0.09503 0.09607 0.10252 0.14032 Eigenvalues --- 0.15088 0.15757 0.15940 0.15988 0.16000 Eigenvalues --- 0.16000 0.16008 0.16024 0.16059 0.16157 Eigenvalues --- 0.16492 0.16538 0.17027 0.19506 0.21575 Eigenvalues --- 0.22359 0.22668 0.23418 0.23766 0.24459 Eigenvalues --- 0.24760 0.24975 0.25305 0.26732 0.29745 Eigenvalues --- 0.30064 0.32322 0.32685 0.33691 0.34668 Eigenvalues --- 0.34756 0.34779 0.34800 0.34811 0.34813 Eigenvalues --- 0.34813 0.34816 0.34826 0.34860 0.34953 Eigenvalues --- 0.35342 0.35655 0.37365 0.38407 0.38446 Eigenvalues --- 0.38930 0.40321 0.41445 0.41730 0.41747 Eigenvalues --- 0.41763 0.41890 0.42321 0.43790 0.46730 Eigenvalues --- 0.61909 0.75784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.70650055D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54611 -0.54611 Iteration 1 RMS(Cart)= 0.06986948 RMS(Int)= 0.00374229 Iteration 2 RMS(Cart)= 0.00502366 RMS(Int)= 0.00003920 Iteration 3 RMS(Cart)= 0.00002329 RMS(Int)= 0.00003537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88158 0.00007 0.00264 0.00407 0.00671 2.88829 R2 2.88391 -0.00083 -0.00200 -0.00056 -0.00256 2.88135 R3 2.90364 0.00281 0.00256 -0.00259 -0.00003 2.90361 R4 2.06822 -0.00007 0.00067 0.00008 0.00075 2.06897 R5 2.69095 0.00045 0.00086 0.00035 0.00121 2.69216 R6 2.60732 -0.00074 -0.00209 0.00015 -0.00194 2.60538 R7 2.59749 -0.00057 -0.00074 -0.00050 -0.00124 2.59625 R8 2.05164 0.00009 0.00159 -0.00004 0.00155 2.05319 R9 2.68914 0.00032 0.00090 0.00005 0.00095 2.69008 R10 2.05510 -0.00006 -0.00018 -0.00004 -0.00022 2.05488 R11 2.70953 -0.00018 -0.00069 -0.00014 -0.00083 2.70870 R12 2.67077 -0.00016 0.00000 -0.00006 -0.00006 2.67071 R13 2.68330 0.00025 0.00083 0.00012 0.00095 2.68424 R14 2.67789 -0.00018 -0.00047 0.00027 -0.00020 2.67769 R15 2.05667 0.00012 -0.00020 0.00012 -0.00008 2.05659 R16 2.60462 0.00002 0.00016 -0.00010 0.00005 2.60467 R17 2.05533 -0.00003 -0.00015 -0.00004 -0.00019 2.05514 R18 2.68408 -0.00044 -0.00067 -0.00072 -0.00139 2.68269 R19 2.04857 0.00003 -0.00021 0.00031 0.00010 2.04867 R20 2.61541 -0.00034 0.00001 -0.00062 -0.00060 2.61480 R21 2.58362 -0.00076 0.00073 -0.00340 -0.00267 2.58096 R22 2.05249 0.00001 -0.00013 0.00004 -0.00009 2.05240 R23 2.67958 -0.00017 0.00097 -0.00087 0.00010 2.67967 R24 2.06317 -0.00007 -0.00011 -0.00010 -0.00021 2.06296 R25 2.07526 0.00003 -0.00016 0.00002 -0.00013 2.07513 R26 2.07534 0.00001 -0.00010 0.00004 -0.00006 2.07528 R27 2.55920 0.00007 0.00200 -0.00254 -0.00054 2.55866 R28 2.29379 -0.00159 -0.00064 -0.00056 -0.00119 2.29260 R29 1.84656 -0.00057 -0.00062 -0.00119 -0.00180 1.84475 R30 2.06832 -0.00011 -0.00084 0.00036 -0.00048 2.06783 R31 2.07118 -0.00005 -0.00005 -0.00009 -0.00014 2.07104 R32 2.06582 0.00001 0.00050 -0.00124 -0.00074 2.06508 A1 1.92903 -0.00158 -0.00819 -0.00638 -0.01453 1.91451 A2 1.96183 0.00005 -0.00452 -0.00222 -0.00666 1.95517 A3 1.88686 0.00020 -0.00228 -0.00505 -0.00729 1.87957 A4 1.90402 0.00156 0.00359 0.01587 0.01930 1.92333 A5 1.86984 0.00015 0.00902 -0.00490 0.00387 1.87371 A6 1.90989 -0.00038 0.00325 0.00234 0.00539 1.91529 A7 2.10926 -0.00070 -0.00871 0.00196 -0.00677 2.10249 A8 2.10094 0.00029 0.00866 -0.00261 0.00604 2.10697 A9 2.07283 0.00041 0.00013 0.00045 0.00057 2.07340 A10 2.11209 -0.00007 0.00120 -0.00045 0.00075 2.11284 A11 2.07796 -0.00009 -0.00140 0.00053 -0.00087 2.07708 A12 2.09299 0.00017 0.00023 -0.00006 0.00017 2.09315 A13 2.11580 -0.00024 -0.00167 0.00024 -0.00143 2.11437 A14 2.09464 0.00015 0.00115 -0.00015 0.00100 2.09564 A15 2.07274 0.00009 0.00052 -0.00009 0.00043 2.07317 A16 2.06069 0.00020 0.00049 0.00022 0.00071 2.06140 A17 2.13849 -0.00015 -0.00058 -0.00010 -0.00068 2.13781 A18 2.08400 -0.00004 0.00008 -0.00011 -0.00003 2.08397 A19 2.08058 0.00000 0.00050 -0.00014 0.00035 2.08093 A20 2.06373 0.00017 0.00040 0.00020 0.00060 2.06433 A21 2.13887 -0.00017 -0.00089 -0.00006 -0.00095 2.13793 A22 2.12429 -0.00030 -0.00067 -0.00024 -0.00091 2.12338 A23 2.09279 0.00017 0.00056 0.00020 0.00076 2.09356 A24 2.06609 0.00013 0.00011 0.00004 0.00015 2.06624 A25 2.12198 -0.00016 -0.00023 -0.00016 -0.00039 2.12159 A26 2.07454 0.00013 0.00024 0.00020 0.00044 2.07498 A27 2.08667 0.00003 -0.00001 -0.00004 -0.00006 2.08661 A28 2.09317 -0.00015 -0.00025 -0.00047 -0.00072 2.09245 A29 2.08634 0.00013 -0.00007 0.00073 0.00066 2.08699 A30 2.10367 0.00002 0.00032 -0.00025 0.00006 2.10374 A31 2.09297 0.00039 0.00060 0.00102 0.00162 2.09459 A32 2.15935 -0.00033 -0.00023 -0.00122 -0.00146 2.15789 A33 2.03086 -0.00007 -0.00037 0.00022 -0.00016 2.03070 A34 2.11052 -0.00021 -0.00060 -0.00048 -0.00108 2.10944 A35 2.09905 0.00009 0.00007 0.00020 0.00027 2.09932 A36 2.07362 0.00012 0.00053 0.00028 0.00081 2.07443 A37 2.07605 -0.00126 -0.00154 -0.00349 -0.00503 2.07102 A38 1.84783 -0.00026 -0.00060 -0.00067 -0.00127 1.84655 A39 1.95164 -0.00013 -0.00060 0.00004 -0.00056 1.95108 A40 1.95145 -0.00004 -0.00074 -0.00030 -0.00104 1.95041 A41 1.90309 0.00021 0.00054 0.00069 0.00123 1.90431 A42 1.90358 0.00014 0.00081 0.00028 0.00109 1.90467 A43 1.90464 0.00009 0.00062 -0.00001 0.00061 1.90525 A44 1.96090 -0.00076 -0.00742 0.00004 -0.00740 1.95350 A45 2.18709 0.00052 0.00583 0.00050 0.00631 2.19340 A46 2.13497 0.00025 0.00149 -0.00058 0.00089 2.13586 A47 1.85059 -0.00016 0.00314 -0.00262 0.00053 1.85111 A48 1.92075 0.00009 -0.00100 -0.00029 -0.00129 1.91946 A49 1.93573 0.00004 0.00225 0.00056 0.00280 1.93853 A50 1.93013 0.00038 0.00182 0.00038 0.00220 1.93233 A51 1.89161 0.00000 -0.00095 0.00056 -0.00039 1.89121 A52 1.89864 -0.00028 0.00093 0.00042 0.00136 1.90000 A53 1.88594 -0.00024 -0.00315 -0.00164 -0.00480 1.88114 D1 -1.00226 -0.00045 0.02713 0.01732 0.04443 -0.95783 D2 2.15855 -0.00036 0.02298 0.02957 0.05252 2.21107 D3 1.12965 0.00045 0.02252 0.03162 0.05418 1.18383 D4 -1.99273 0.00054 0.01836 0.04387 0.06228 -1.93045 D5 -3.04364 0.00014 0.02218 0.02974 0.05190 -2.99174 D6 0.11717 0.00023 0.01803 0.04199 0.06000 0.17716 D7 -1.76612 0.00013 0.05749 0.12474 0.18223 -1.58390 D8 1.35292 0.00075 0.05108 0.12270 0.17375 1.52667 D9 2.35157 0.00006 0.06627 0.12093 0.18730 2.53887 D10 -0.81258 0.00068 0.05985 0.11889 0.17883 -0.63375 D11 0.28574 -0.00041 0.05566 0.11236 0.16795 0.45369 D12 -2.87840 0.00021 0.04924 0.11033 0.15948 -2.71892 D13 0.95340 0.00034 0.02619 0.03275 0.05895 1.01235 D14 3.04639 0.00042 0.02579 0.03361 0.05941 3.10580 D15 -1.14477 0.00039 0.02450 0.03216 0.05668 -1.08809 D16 3.09942 -0.00053 0.01518 0.03445 0.04958 -3.13419 D17 -1.09078 -0.00045 0.01479 0.03531 0.05005 -1.04073 D18 1.00125 -0.00048 0.01350 0.03387 0.04731 1.04856 D19 -1.14321 0.00032 0.02977 0.03895 0.06876 -1.07445 D20 0.94978 0.00040 0.02937 0.03982 0.06923 1.01901 D21 3.04181 0.00037 0.02808 0.03837 0.06649 3.10830 D22 -3.11114 0.00007 -0.00254 0.00550 0.00297 -3.10818 D23 0.04915 0.00009 -0.00372 0.00369 -0.00002 0.04912 D24 0.01154 -0.00002 0.00168 -0.00659 -0.00491 0.00663 D25 -3.11136 -0.00001 0.00050 -0.00840 -0.00790 -3.11926 D26 3.10871 -0.00008 0.00119 -0.00462 -0.00342 3.10530 D27 -0.02763 -0.00006 0.00063 -0.00609 -0.00545 -0.03309 D28 -0.01406 0.00002 -0.00273 0.00736 0.00463 -0.00943 D29 3.13278 0.00004 -0.00330 0.00589 0.00259 3.13537 D30 -0.00112 0.00001 -0.00042 0.00263 0.00221 0.00110 D31 -3.13859 0.00001 0.00155 0.00087 0.00242 -3.13617 D32 3.12162 -0.00001 0.00075 0.00447 0.00522 3.12684 D33 -0.01586 -0.00001 0.00273 0.00270 0.00543 -0.01043 D34 -0.00672 0.00001 0.00019 0.00061 0.00080 -0.00592 D35 3.13943 -0.00001 0.00056 -0.00090 -0.00034 3.13909 D36 3.13081 0.00001 -0.00176 0.00235 0.00060 3.13141 D37 -0.00623 -0.00001 -0.00139 0.00085 -0.00054 -0.00677 D38 0.00424 0.00000 -0.00119 0.00010 -0.00109 0.00314 D39 -3.13576 -0.00003 -0.00034 -0.00206 -0.00240 -3.13816 D40 3.14143 0.00001 -0.00155 0.00156 0.00001 3.14143 D41 0.00143 -0.00002 -0.00070 -0.00060 -0.00130 0.00013 D42 3.13617 0.00003 0.00041 0.00114 0.00154 3.13771 D43 -0.00390 0.00001 0.00011 0.00002 0.00013 -0.00378 D44 -0.00082 0.00002 0.00078 -0.00039 0.00039 -0.00042 D45 -3.14089 0.00000 0.00048 -0.00151 -0.00103 3.14127 D46 0.00627 -0.00001 0.00253 -0.00421 -0.00168 0.00459 D47 -3.14050 -0.00003 0.00309 -0.00276 0.00033 -3.14017 D48 -3.13699 0.00002 0.00164 -0.00195 -0.00031 -3.13730 D49 -0.00057 0.00000 0.00220 -0.00050 0.00170 0.00113 D50 -0.00091 0.00000 0.00056 -0.00020 0.00037 -0.00054 D51 3.13965 0.00004 -0.00034 0.00213 0.00180 3.14145 D52 -3.14085 -0.00003 0.00145 -0.00243 -0.00099 3.14135 D53 -0.00029 0.00001 0.00055 -0.00010 0.00044 0.00015 D54 -0.00025 0.00003 -0.00048 0.00195 0.00147 0.00122 D55 3.14089 0.00004 -0.00003 0.00272 0.00269 -3.13960 D56 -3.14080 -0.00002 0.00043 -0.00039 0.00003 -3.14077 D57 0.00033 0.00000 0.00088 0.00038 0.00125 0.00159 D58 0.00090 -0.00003 0.00053 -0.00293 -0.00240 -0.00150 D59 3.13935 0.00009 -0.00087 0.00604 0.00517 -3.13866 D60 -3.14023 -0.00005 0.00007 -0.00371 -0.00363 3.13932 D61 -0.00178 0.00007 -0.00133 0.00526 0.00393 0.00215 D62 -0.00036 0.00000 -0.00069 0.00215 0.00146 0.00110 D63 3.13974 0.00003 -0.00040 0.00325 0.00286 -3.14059 D64 -3.13903 -0.00010 0.00061 -0.00618 -0.00557 3.13858 D65 0.00106 -0.00008 0.00090 -0.00507 -0.00417 -0.00311 D66 -0.01045 0.00002 -0.02608 0.02212 -0.00396 -0.01441 D67 3.12810 0.00013 -0.02744 0.03080 0.00336 3.13146 D68 -3.13502 -0.00003 -0.01748 -0.00043 -0.01791 3.13025 D69 -1.06452 0.00000 -0.01752 0.00001 -0.01751 -1.08204 D70 1.07718 -0.00001 -0.01769 -0.00020 -0.01789 1.05929 D71 3.09640 0.00050 -0.01551 -0.00232 -0.01780 3.07860 D72 -0.02342 -0.00011 -0.00934 -0.00037 -0.00974 -0.03315 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.389822 0.001800 NO RMS Displacement 0.070622 0.001200 NO Predicted change in Energy=-2.235541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005430 -0.405214 0.031145 2 6 0 -0.028442 -0.327237 1.557400 3 6 0 1.153054 -0.582030 2.311535 4 6 0 1.137133 -0.553572 3.685026 5 6 0 -0.059695 -0.270066 4.401734 6 6 0 -1.251058 -0.006714 3.649485 7 6 0 -1.197218 -0.041310 2.230487 8 1 0 -2.109488 0.162039 1.672985 9 6 0 -2.443454 0.280082 4.359242 10 6 0 -2.473836 0.308312 5.736951 11 6 0 -1.290261 0.047402 6.476140 12 6 0 -0.109035 -0.236418 5.813750 13 1 0 0.785022 -0.434051 6.397855 14 8 0 -1.234032 0.052088 7.840757 15 6 0 -2.413865 0.349385 8.569040 16 1 0 -2.137035 0.283870 9.622995 17 1 0 -2.780081 1.362443 8.355850 18 1 0 -3.213493 -0.374134 8.361330 19 1 0 -3.404410 0.529534 6.247228 20 1 0 -3.353173 0.481532 3.798388 21 1 0 2.049526 -0.745513 4.244600 22 1 0 2.080681 -0.787014 1.784301 23 6 0 1.084329 0.511470 -0.513803 24 8 0 0.616587 1.755884 -0.770573 25 1 0 1.388460 2.280975 -1.055985 26 8 0 2.247289 0.207782 -0.678507 27 6 0 0.210564 -1.841854 -0.469180 28 1 0 -0.577531 -2.494950 -0.082196 29 1 0 0.188233 -1.885303 -1.564036 30 1 0 1.179790 -2.224282 -0.139714 31 1 0 -0.964769 -0.026173 -0.335871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528418 0.000000 3 C 2.563889 1.424631 0.000000 4 C 3.831227 2.436511 1.373878 0.000000 5 C 4.373014 2.845080 2.436598 1.423531 0.000000 6 C 3.847437 2.444247 2.810845 2.450259 1.433380 7 C 2.527823 1.378709 2.413033 2.797729 2.461829 8 H 2.728457 2.140912 3.406694 3.885994 3.440121 9 C 5.014581 3.748525 4.227436 3.737666 2.446789 10 C 6.257664 4.883904 5.067594 4.241737 2.818759 11 C 6.587383 5.091812 4.869281 3.747496 2.432743 12 C 5.785995 4.258081 3.738692 2.486963 1.413278 13 H 6.415656 4.909495 4.105527 2.738194 2.173692 14 O 7.918878 6.409205 6.055788 4.822794 3.648250 15 C 8.903124 7.437147 7.262700 6.105613 4.826207 16 H 9.849983 8.359034 8.064237 6.832347 5.646571 17 H 8.951202 7.526318 7.468886 6.390014 5.069578 18 H 8.926624 7.512671 7.463911 6.389676 5.063169 19 H 7.146083 5.841721 6.123375 5.325749 3.902862 20 H 5.117209 4.090229 4.862918 4.609461 3.431607 21 H 4.700197 3.422565 2.137084 1.087395 2.167845 22 H 2.751579 2.170548 1.086502 2.134838 3.420438 23 C 1.524747 2.496311 3.030347 4.332120 5.107062 24 O 2.387467 3.189813 3.905513 5.045484 5.595943 25 H 3.215648 3.954764 4.426331 5.529467 6.196100 26 O 2.440105 3.234884 3.280474 4.566457 5.599943 27 C 1.536527 2.541302 3.194968 4.446980 5.125364 28 H 2.169595 2.772860 3.519110 4.571759 5.032285 29 H 2.184667 3.495408 4.201125 5.497870 6.185537 30 H 2.177831 2.817588 2.950649 4.173934 5.097061 31 H 1.094853 2.133500 3.435537 4.567686 4.829446 6 7 8 9 10 6 C 0.000000 7 C 1.420440 0.000000 8 H 2.161465 1.088299 0.000000 9 C 1.416974 2.487568 2.709510 0.000000 10 C 2.439660 3.747969 4.082886 1.378333 0.000000 11 C 2.827445 4.247599 4.873866 2.421828 1.419621 12 C 2.457849 3.749931 4.615897 2.798549 2.427944 13 H 3.446995 4.631466 5.572962 3.884455 3.407059 14 O 4.191719 5.611168 6.230563 3.692645 2.455354 15 C 5.067637 6.466075 6.905310 4.210472 2.833022 16 H 6.045844 7.459100 7.950991 5.272666 3.900689 17 H 5.134430 6.480436 6.822854 4.154238 2.839650 18 H 5.117386 6.462459 6.800020 4.127671 2.810728 19 H 3.416542 4.618633 4.768184 2.133109 1.084108 20 H 2.163202 2.716582 2.483177 1.087533 2.135712 21 H 3.434217 3.885087 4.973354 4.609974 4.878366 22 H 3.897212 3.391132 4.297744 5.313832 6.129176 23 C 4.801615 3.611392 3.886465 6.020412 7.195396 24 O 5.111923 3.940324 3.992844 6.152792 7.348064 25 H 5.860206 4.783266 4.916585 6.929056 8.059324 26 O 5.569197 4.515410 4.951072 6.883837 7.966004 27 C 4.739988 3.537233 3.739934 5.904243 7.095441 28 H 4.535460 3.428245 3.533715 5.559572 6.731769 29 H 5.725509 4.440517 4.466480 6.833732 8.074835 30 H 5.018432 4.004171 4.449692 6.296058 7.368731 31 H 3.995673 2.576909 2.319765 4.931977 6.266445 11 12 13 14 15 11 C 0.000000 12 C 1.383694 0.000000 13 H 2.131836 1.086082 0.000000 14 O 1.365783 2.336153 2.528809 0.000000 15 C 2.394558 3.639647 3.944705 1.418022 0.000000 16 H 3.267360 4.346704 4.410823 2.011346 1.091673 17 H 2.735362 4.019094 4.446470 2.091081 1.098112 18 H 2.725887 4.018307 4.454991 2.090676 1.098193 19 H 2.180476 3.410877 4.301456 2.734561 2.530700 20 H 3.407995 3.886073 4.971939 4.584313 4.864039 21 H 4.094223 2.716762 2.516443 4.934599 6.310423 22 H 5.837195 4.618924 4.805017 6.955003 8.217361 23 C 7.396846 6.482389 6.982450 8.682424 9.734560 24 O 7.685689 6.917304 7.497369 8.971215 9.919185 25 H 8.300439 7.468133 7.955830 9.539256 10.527574 26 O 7.983041 6.920908 7.254314 9.204439 10.356811 27 C 7.352499 6.492671 7.033355 8.644589 9.663259 28 H 7.069887 6.331084 6.935050 8.348148 9.290115 29 H 8.400341 7.565640 8.115048 9.707031 10.697849 30 H 7.418303 6.407527 6.789740 8.642702 9.766294 31 H 6.820180 6.212433 6.969304 8.181435 9.029860 16 17 18 19 20 16 H 0.000000 17 H 1.783952 0.000000 18 H 1.784245 1.789854 0.000000 19 H 3.614193 2.351554 2.307053 0.000000 20 H 5.953495 4.677060 4.644579 2.449846 0.000000 21 H 6.893044 6.683634 6.692142 5.948250 5.558229 22 H 8.965548 8.451770 8.453168 7.192860 5.932329 23 C 10.638781 9.712289 9.900684 8.115457 6.187674 24 O 10.852443 9.745960 10.129074 8.180579 6.185335 25 H 11.421828 10.334557 10.812650 8.909324 7.020400 26 O 11.195938 10.403235 10.577212 8.944889 7.175145 27 C 10.577426 9.853560 9.584169 7.987595 6.025819 28 H 10.214922 9.535792 9.096114 7.563092 5.623394 29 H 11.630213 10.851861 10.600390 8.930531 6.848289 30 H 10.611439 10.035924 9.746370 8.330151 6.586185 31 H 10.032416 8.987193 8.989947 7.042575 4.801494 21 22 23 24 25 21 H 0.000000 22 H 2.460846 0.000000 23 C 5.015377 2.821358 0.000000 24 O 5.784657 3.890666 1.353986 0.000000 25 H 6.139449 4.237800 1.875528 0.976201 0.000000 26 O 5.018452 2.661354 1.213190 2.250396 2.275567 27 C 5.177207 3.112588 2.510696 3.633099 4.327759 28 H 5.355663 3.669734 3.462171 4.468710 5.255744 29 H 6.205142 3.999870 2.765954 3.751174 4.365379 30 H 4.708015 2.564991 2.762861 4.069017 4.602221 31 H 5.530293 3.787978 2.125917 2.421854 3.373304 26 27 28 29 30 26 O 0.000000 27 C 2.897081 0.000000 28 H 3.954739 1.094251 0.000000 29 H 3.066738 1.095945 1.775927 0.000000 30 H 2.710128 1.092794 1.778974 1.768273 0.000000 31 H 3.238742 2.166997 2.511805 2.508817 3.077222 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.072438 0.623205 0.470780 2 6 0 -1.625659 0.158256 0.307331 3 6 0 -1.315884 -1.230982 0.247088 4 6 0 -0.016259 -1.663353 0.139528 5 6 0 1.065102 -0.739110 0.085922 6 6 0 0.760565 0.660505 0.139913 7 6 0 -0.594747 1.071774 0.247788 8 1 0 -0.810465 2.137782 0.286360 9 6 0 1.833952 1.583741 0.082544 10 6 0 3.142394 1.163165 -0.021838 11 6 0 3.437284 -0.224446 -0.075684 12 6 0 2.412312 -1.152411 -0.021606 13 1 0 2.659297 -2.209215 -0.063311 14 8 0 4.703942 -0.725403 -0.175594 15 6 0 5.790754 0.182624 -0.247099 16 1 0 6.689581 -0.433857 -0.308823 17 1 0 5.730666 0.820869 -1.138661 18 1 0 5.850334 0.817240 0.647184 19 1 0 3.938943 1.897490 -0.061432 20 1 0 1.614188 2.648085 0.122601 21 1 0 0.201572 -2.727540 0.089700 22 1 0 -2.127129 -1.953283 0.272563 23 6 0 -3.934834 0.015795 -0.630210 24 8 0 -3.997836 0.814493 -1.721718 25 1 0 -4.516133 0.322551 -2.386796 26 8 0 -4.485230 -1.064327 -0.582961 27 6 0 -3.641609 0.260843 1.851234 28 1 0 -3.024464 0.704718 2.638312 29 1 0 -4.666212 0.632800 1.964957 30 1 0 -3.662961 -0.823133 1.988126 31 1 0 -3.089830 1.709748 0.337268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4468815 0.1953960 0.1886550 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.2028959401 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 0.039600 0.001114 0.002413 Ang= 4.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.610531936 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0094 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 0.000140585 0.000694275 0.000645657 2 6 -0.000150354 0.000465322 -0.000115860 3 6 0.000339958 -0.000060136 -0.000087206 4 6 0.000140321 -0.000039323 -0.000099861 5 6 -0.000054604 0.000052265 0.000103722 6 6 -0.000061703 -0.000050836 0.000225153 7 6 0.000161324 0.000110463 -0.000507100 8 1 -0.000116268 0.000046681 -0.000069165 9 6 0.000083140 -0.000013962 -0.000257357 10 6 -0.000074236 0.000123223 -0.000125283 11 6 -0.000066757 -0.000341414 -0.000408597 12 6 0.000075979 0.000062172 -0.000287938 13 1 0.000008924 0.000021349 0.000039585 14 8 0.000063591 0.000158252 0.000556684 15 6 -0.000070184 -0.000201935 0.000343753 16 1 -0.000015931 0.000003851 -0.000001838 17 1 -0.000023281 0.000042315 -0.000124457 18 1 0.000034423 0.000007308 0.000194896 19 1 0.000125646 0.000079955 -0.000175028 20 1 -0.000020747 -0.000015268 -0.000016187 21 1 -0.000039418 -0.000052122 0.000043810 22 1 -0.000104265 0.000004791 0.000076752 23 6 0.000452726 -0.000324990 0.001386008 24 8 -0.000386596 0.000644116 0.000026350 25 1 0.000046781 -0.000051141 -0.000333206 26 8 -0.000902997 -0.000219570 -0.000121619 27 6 -0.000101316 -0.000944551 -0.001169573 28 1 0.000258674 -0.000106079 0.000383336 29 1 0.000013820 0.000230916 0.000065839 30 1 0.000044037 -0.000300040 0.000148776 31 1 0.000198728 -0.000025889 -0.000340046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386008 RMS 0.000318969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270525 RMS 0.000248792 Search for a local minimum. Step number 20 out of a maximum of 167 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 17 19 20 DE= -2.29D-04 DEPred=-2.24D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.4937D+00 1.4578D+00 Trust test= 1.03D+00 RLast= 4.86D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00321 0.00372 0.01266 0.01415 Eigenvalues --- 0.01504 0.01602 0.01726 0.01762 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01770 0.01781 0.01880 0.02052 Eigenvalues --- 0.02395 0.04764 0.05876 0.06079 0.07685 Eigenvalues --- 0.09451 0.09511 0.09613 0.10262 0.14003 Eigenvalues --- 0.15205 0.15303 0.15929 0.15990 0.16000 Eigenvalues --- 0.16001 0.16008 0.16022 0.16049 0.16114 Eigenvalues --- 0.16378 0.16521 0.16980 0.18979 0.20273 Eigenvalues --- 0.22322 0.22499 0.23422 0.23664 0.24425 Eigenvalues --- 0.24756 0.25069 0.25355 0.26746 0.29715 Eigenvalues --- 0.30230 0.32320 0.32689 0.33718 0.34632 Eigenvalues --- 0.34749 0.34777 0.34802 0.34805 0.34813 Eigenvalues --- 0.34813 0.34815 0.34828 0.34859 0.34938 Eigenvalues --- 0.35249 0.35535 0.37483 0.38248 0.38520 Eigenvalues --- 0.38794 0.40211 0.41433 0.41724 0.41747 Eigenvalues --- 0.41770 0.41900 0.42276 0.44982 0.46365 Eigenvalues --- 0.61517 0.75187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-2.07628738D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89420 0.13212 -0.02633 Iteration 1 RMS(Cart)= 0.02444765 RMS(Int)= 0.00013353 Iteration 2 RMS(Cart)= 0.00024433 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88829 -0.00067 -0.00058 -0.00220 -0.00278 2.88551 R2 2.88135 -0.00089 0.00017 -0.00330 -0.00313 2.87823 R3 2.90361 0.00127 0.00013 0.00436 0.00448 2.90810 R4 2.06897 -0.00007 -0.00005 -0.00002 -0.00007 2.06890 R5 2.69216 0.00016 -0.00009 0.00130 0.00121 2.69337 R6 2.60538 -0.00037 0.00010 -0.00153 -0.00143 2.60395 R7 2.59625 -0.00008 0.00010 -0.00053 -0.00044 2.59581 R8 2.05319 -0.00013 -0.00009 -0.00007 -0.00016 2.05303 R9 2.69008 0.00009 -0.00006 0.00062 0.00056 2.69065 R10 2.05488 0.00000 0.00002 -0.00005 -0.00003 2.05485 R11 2.70870 0.00004 0.00005 -0.00029 -0.00023 2.70846 R12 2.67071 -0.00011 0.00001 -0.00044 -0.00044 2.67027 R13 2.68424 0.00009 -0.00006 0.00070 0.00064 2.68488 R14 2.67769 -0.00021 0.00000 -0.00070 -0.00070 2.67699 R15 2.05659 0.00014 0.00000 0.00036 0.00036 2.05694 R16 2.60467 0.00013 0.00000 0.00050 0.00050 2.60517 R17 2.05514 0.00002 0.00001 0.00002 0.00003 2.05517 R18 2.68269 0.00030 0.00011 0.00012 0.00024 2.68293 R19 2.04867 -0.00017 -0.00002 -0.00037 -0.00040 2.04827 R20 2.61480 0.00014 0.00006 0.00034 0.00040 2.61520 R21 2.58096 0.00097 0.00032 0.00227 0.00259 2.58355 R22 2.05240 0.00003 0.00000 0.00009 0.00009 2.05249 R23 2.67967 0.00024 0.00004 0.00080 0.00083 2.68051 R24 2.06296 -0.00001 0.00002 -0.00004 -0.00003 2.06294 R25 2.07513 0.00007 0.00001 0.00005 0.00006 2.07519 R26 2.07528 -0.00007 0.00000 -0.00009 -0.00009 2.07519 R27 2.55866 0.00072 0.00015 0.00271 0.00287 2.56153 R28 2.29260 -0.00079 0.00010 -0.00142 -0.00133 2.29127 R29 1.84475 0.00010 0.00016 -0.00016 0.00000 1.84475 R30 2.06783 0.00002 0.00001 -0.00012 -0.00011 2.06772 R31 2.07104 -0.00008 0.00001 -0.00064 -0.00062 2.07041 R32 2.06508 0.00019 0.00010 0.00043 0.00053 2.06561 A1 1.91451 -0.00052 0.00114 -0.00396 -0.00282 1.91169 A2 1.95517 0.00043 0.00049 0.00248 0.00296 1.95813 A3 1.87957 0.00012 0.00066 0.00126 0.00192 1.88149 A4 1.92333 0.00021 -0.00187 0.00084 -0.00103 1.92229 A5 1.87371 -0.00004 0.00003 0.00139 0.00143 1.87514 A6 1.91529 -0.00022 -0.00041 -0.00204 -0.00246 1.91283 A7 2.10249 -0.00006 0.00030 -0.00286 -0.00257 2.09992 A8 2.10697 -0.00025 -0.00022 0.00189 0.00166 2.10864 A9 2.07340 0.00031 -0.00005 0.00106 0.00100 2.07441 A10 2.11284 -0.00013 -0.00002 -0.00009 -0.00011 2.11273 A11 2.07708 0.00008 0.00002 0.00006 0.00008 2.07716 A12 2.09315 0.00005 -0.00001 0.00007 0.00007 2.09322 A13 2.11437 -0.00008 0.00007 -0.00088 -0.00080 2.11357 A14 2.09564 0.00009 -0.00005 0.00112 0.00107 2.09670 A15 2.07317 -0.00001 -0.00002 -0.00024 -0.00026 2.07291 A16 2.06140 0.00006 -0.00005 0.00061 0.00055 2.06195 A17 2.13781 -0.00009 0.00004 -0.00056 -0.00052 2.13729 A18 2.08397 0.00003 0.00001 -0.00004 -0.00003 2.08394 A19 2.08093 0.00004 -0.00001 0.00030 0.00028 2.08122 A20 2.06433 0.00003 -0.00004 0.00021 0.00017 2.06449 A21 2.13793 -0.00007 0.00006 -0.00051 -0.00045 2.13747 A22 2.12338 -0.00020 0.00006 -0.00100 -0.00093 2.12245 A23 2.09356 0.00011 -0.00005 0.00052 0.00046 2.09402 A24 2.06624 0.00010 -0.00001 0.00048 0.00047 2.06671 A25 2.12159 -0.00001 0.00003 -0.00008 -0.00005 2.12154 A26 2.07498 0.00000 -0.00004 0.00013 0.00009 2.07507 A27 2.08661 0.00001 0.00001 -0.00004 -0.00004 2.08658 A28 2.09245 0.00009 0.00006 0.00011 0.00018 2.09263 A29 2.08699 -0.00015 -0.00007 -0.00059 -0.00066 2.08633 A30 2.10374 0.00006 0.00001 0.00048 0.00049 2.10423 A31 2.09459 -0.00027 -0.00014 -0.00054 -0.00068 2.09390 A32 2.15789 0.00056 0.00014 0.00152 0.00165 2.15954 A33 2.03070 -0.00029 0.00000 -0.00095 -0.00096 2.02974 A34 2.10944 0.00013 0.00009 0.00034 0.00043 2.10987 A35 2.09932 -0.00003 -0.00003 0.00005 0.00002 2.09934 A36 2.07443 -0.00010 -0.00006 -0.00039 -0.00045 2.07398 A37 2.07102 0.00096 0.00046 0.00219 0.00265 2.07366 A38 1.84655 -0.00001 0.00011 -0.00011 -0.00001 1.84655 A39 1.95108 -0.00012 0.00003 -0.00007 -0.00004 1.95104 A40 1.95041 0.00017 0.00007 0.00004 0.00011 1.95051 A41 1.90431 0.00005 -0.00010 0.00005 -0.00005 1.90426 A42 1.90467 -0.00012 -0.00008 -0.00012 -0.00019 1.90448 A43 1.90525 0.00001 -0.00003 0.00020 0.00017 1.90542 A44 1.95350 0.00022 0.00043 -0.00220 -0.00180 1.95170 A45 2.19340 -0.00049 -0.00039 0.00121 0.00080 2.19420 A46 2.13586 0.00028 -0.00002 0.00132 0.00128 2.13714 A47 1.85111 -0.00006 0.00010 0.00053 0.00062 1.85174 A48 1.91946 0.00000 0.00009 -0.00113 -0.00104 1.91842 A49 1.93853 -0.00029 -0.00019 -0.00215 -0.00234 1.93619 A50 1.93233 0.00026 -0.00015 0.00231 0.00216 1.93450 A51 1.89121 0.00026 0.00000 0.00280 0.00280 1.89401 A52 1.90000 -0.00030 -0.00010 -0.00194 -0.00204 1.89796 A53 1.88114 0.00006 0.00036 0.00014 0.00049 1.88164 D1 -0.95783 -0.00024 -0.00339 -0.02669 -0.03009 -0.98792 D2 2.21107 -0.00023 -0.00445 -0.03036 -0.03481 2.17626 D3 1.18383 -0.00005 -0.00465 -0.02674 -0.03139 1.15244 D4 -1.93045 -0.00005 -0.00570 -0.03040 -0.03611 -1.96656 D5 -2.99174 0.00002 -0.00442 -0.02693 -0.03135 -3.02309 D6 0.17716 0.00003 -0.00548 -0.03059 -0.03607 0.14110 D7 -1.58390 -0.00001 -0.01651 0.02040 0.00390 -1.58000 D8 1.52667 0.00042 -0.01592 0.03269 0.01677 1.54344 D9 2.53887 -0.00033 -0.01662 0.01941 0.00278 2.54165 D10 -0.63375 0.00009 -0.01603 0.03170 0.01566 -0.61809 D11 0.45369 -0.00016 -0.01509 0.02057 0.00548 0.45917 D12 -2.71892 0.00026 -0.01450 0.03285 0.01835 -2.70057 D13 1.01235 0.00001 -0.00497 0.00369 -0.00129 1.01106 D14 3.10580 0.00015 -0.00504 0.00507 0.00003 3.10583 D15 -1.08809 0.00021 -0.00482 0.00536 0.00054 -1.08755 D16 -3.13419 -0.00021 -0.00451 0.00092 -0.00359 -3.13778 D17 -1.04073 -0.00008 -0.00458 0.00231 -0.00228 -1.04301 D18 1.04856 -0.00001 -0.00435 0.00259 -0.00177 1.04680 D19 -1.07445 -0.00027 -0.00584 0.00189 -0.00395 -1.07840 D20 1.01901 -0.00014 -0.00591 0.00327 -0.00264 1.01637 D21 3.10830 -0.00007 -0.00568 0.00355 -0.00213 3.10617 D22 -3.10818 0.00004 -0.00044 -0.00220 -0.00263 -3.11081 D23 0.04912 0.00000 -0.00018 -0.00502 -0.00519 0.04394 D24 0.00663 0.00003 0.00060 0.00140 0.00200 0.00863 D25 -3.11926 -0.00001 0.00086 -0.00141 -0.00055 -3.11981 D26 3.10530 -0.00004 0.00042 0.00288 0.00331 3.10861 D27 -0.03309 -0.00003 0.00061 0.00252 0.00313 -0.02995 D28 -0.00943 -0.00003 -0.00062 -0.00066 -0.00128 -0.01072 D29 3.13537 -0.00002 -0.00043 -0.00103 -0.00146 3.13391 D30 0.00110 -0.00002 -0.00025 -0.00157 -0.00182 -0.00072 D31 -3.13617 -0.00004 -0.00018 -0.00211 -0.00229 -3.13846 D32 3.12684 0.00002 -0.00052 0.00127 0.00076 3.12760 D33 -0.01043 0.00000 -0.00044 0.00073 0.00029 -0.01014 D34 -0.00592 0.00001 -0.00008 0.00096 0.00089 -0.00503 D35 3.13909 0.00001 0.00006 0.00030 0.00036 3.13945 D36 3.13141 0.00003 -0.00015 0.00150 0.00136 3.13277 D37 -0.00677 0.00003 -0.00001 0.00084 0.00083 -0.00594 D38 0.00314 -0.00001 0.00006 -0.00023 -0.00017 0.00298 D39 -3.13816 0.00001 0.00024 -0.00010 0.00014 -3.13802 D40 3.14143 0.00000 -0.00008 0.00042 0.00034 -3.14141 D41 0.00013 0.00002 0.00010 0.00055 0.00065 0.00078 D42 3.13771 0.00003 -0.00014 0.00145 0.00130 3.13902 D43 -0.00378 0.00002 -0.00001 0.00172 0.00171 -0.00207 D44 -0.00042 0.00002 0.00000 0.00077 0.00077 0.00034 D45 3.14127 0.00002 0.00013 0.00104 0.00117 -3.14074 D46 0.00459 0.00002 0.00030 0.00010 0.00040 0.00499 D47 -3.14017 0.00001 0.00011 0.00046 0.00058 -3.13959 D48 -3.13730 0.00000 0.00011 -0.00004 0.00008 -3.13723 D49 0.00113 -0.00002 -0.00007 0.00032 0.00025 0.00138 D50 -0.00054 -0.00001 -0.00001 -0.00027 -0.00028 -0.00083 D51 3.14145 -0.00003 -0.00021 -0.00064 -0.00084 3.14060 D52 3.14135 0.00001 0.00017 -0.00014 0.00004 3.14138 D53 0.00015 -0.00001 -0.00002 -0.00050 -0.00052 -0.00037 D54 0.00122 -0.00003 -0.00018 -0.00129 -0.00147 -0.00024 D55 -3.13960 -0.00007 -0.00029 -0.00239 -0.00268 3.14090 D56 -3.14077 -0.00001 0.00002 -0.00092 -0.00090 3.14151 D57 0.00159 -0.00005 -0.00009 -0.00202 -0.00211 -0.00053 D58 -0.00150 0.00007 0.00028 0.00261 0.00289 0.00139 D59 -3.13866 -0.00007 -0.00059 -0.00451 -0.00510 3.13942 D60 3.13932 0.00011 0.00039 0.00372 0.00411 -3.13976 D61 0.00215 -0.00003 -0.00048 -0.00339 -0.00388 -0.00172 D62 0.00110 -0.00006 -0.00019 -0.00235 -0.00253 -0.00143 D63 -3.14059 -0.00006 -0.00032 -0.00262 -0.00294 3.13966 D64 3.13858 0.00006 0.00062 0.00427 0.00488 -3.13972 D65 -0.00311 0.00006 0.00048 0.00400 0.00448 0.00137 D66 -0.01441 0.00025 -0.00084 0.01156 0.01072 -0.00368 D67 3.13146 0.00012 -0.00168 0.00469 0.00301 3.13447 D68 3.13025 0.00015 0.00105 0.00604 0.00710 3.13735 D69 -1.08204 0.00014 0.00101 0.00600 0.00701 -1.07503 D70 1.05929 0.00019 0.00104 0.00624 0.00727 1.06657 D71 3.07860 0.00048 0.00114 0.01789 0.01903 3.09762 D72 -0.03315 0.00009 0.00058 0.00607 0.00665 -0.02650 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.106026 0.001800 NO RMS Displacement 0.024470 0.001200 NO Predicted change in Energy=-3.973636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004135 -0.412925 0.032316 2 6 0 -0.031940 -0.339513 1.557245 3 6 0 1.146573 -0.609114 2.312110 4 6 0 1.129889 -0.582576 3.685398 5 6 0 -0.064483 -0.284140 4.400733 6 6 0 -1.251601 -0.005006 3.647699 7 6 0 -1.197276 -0.038943 2.228366 8 1 0 -2.106295 0.177038 1.669937 9 6 0 -2.440619 0.296636 4.356229 10 6 0 -2.472059 0.324110 5.734193 11 6 0 -1.293200 0.045434 6.474673 12 6 0 -0.114832 -0.251519 5.812505 13 1 0 0.776365 -0.459969 6.397313 14 8 0 -1.234968 0.053270 7.840563 15 6 0 -2.410308 0.359733 8.573160 16 1 0 -2.127879 0.301670 9.626052 17 1 0 -2.774749 1.372207 8.354073 18 1 0 -3.213082 -0.363106 8.375724 19 1 0 -3.399750 0.559491 6.242939 20 1 0 -3.346964 0.510921 3.794637 21 1 0 2.038495 -0.787747 4.246407 22 1 0 2.071575 -0.826248 1.785302 23 6 0 1.067967 0.527048 -0.503275 24 8 0 0.574553 1.764917 -0.751491 25 1 0 1.332354 2.303751 -1.048758 26 8 0 2.233609 0.243864 -0.679948 27 6 0 0.243765 -1.844028 -0.476309 28 1 0 -0.530462 -2.515327 -0.092663 29 1 0 0.223668 -1.879357 -1.571170 30 1 0 1.220072 -2.209772 -0.147871 31 1 0 -0.969922 -0.053840 -0.337732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526948 0.000000 3 C 2.561266 1.425271 0.000000 4 C 3.828812 2.436793 1.373646 0.000000 5 C 4.370732 2.844214 2.436106 1.423830 0.000000 6 C 3.846240 2.443249 2.810691 2.450816 1.433257 7 C 2.527070 1.377953 2.413656 2.798960 2.462219 8 H 2.729273 2.140671 3.407575 3.887413 3.440775 9 C 5.013597 3.747097 4.226908 3.737854 2.446488 10 C 6.256618 4.882773 5.067154 4.241894 2.818600 11 C 6.586026 5.091174 4.869071 3.747773 2.433021 12 C 5.783502 4.256977 3.737885 2.486667 1.413046 13 H 6.412845 4.908577 4.104654 2.737607 2.173539 14 O 7.918397 6.409497 6.055930 4.823095 3.649152 15 C 8.906890 7.441011 7.265728 6.108285 4.829763 16 H 9.851939 8.361204 8.065067 6.832738 5.648428 17 H 8.950678 7.526610 7.470456 6.392487 5.071284 18 H 8.939367 7.524087 7.472250 6.395992 5.071535 19 H 7.144762 5.840041 6.122590 5.325688 3.902492 20 H 5.116938 4.088832 4.862534 4.609759 3.431349 21 H 4.698020 3.423332 2.137507 1.087378 2.167937 22 H 2.748158 2.171105 1.086417 2.134600 3.420103 23 C 1.523092 2.491278 3.037012 4.333600 5.098016 24 O 2.385839 3.182251 3.917765 5.050258 5.581435 25 H 3.214848 3.954667 4.451374 5.548343 6.192357 26 O 2.438481 3.236985 3.295699 4.577931 5.601191 27 C 1.538899 2.544587 3.180465 4.438050 5.129699 28 H 2.170884 2.775768 3.497003 4.556977 5.038447 29 H 2.184830 3.496203 4.188691 5.489480 6.188003 30 H 2.181699 2.823618 2.935816 4.165316 5.103719 31 H 1.094816 2.133626 3.436502 4.568846 4.829691 6 7 8 9 10 6 C 0.000000 7 C 1.420778 0.000000 8 H 2.162217 1.088488 0.000000 9 C 1.416604 2.487231 2.709657 0.000000 10 C 2.439527 3.748027 4.083331 1.378596 0.000000 11 C 2.827729 4.248228 4.874826 2.422287 1.419746 12 C 2.457519 3.750057 4.616325 2.798303 2.427756 13 H 3.446740 4.631700 5.573472 3.884258 3.406870 14 O 4.193302 5.613082 6.233070 3.695051 2.457751 15 C 5.073046 6.472001 6.912328 4.217511 2.839861 16 H 6.050010 7.463766 7.957120 5.279097 3.907112 17 H 5.134847 6.481054 6.822971 4.153463 2.837939 18 H 5.131263 6.477544 6.817941 4.145877 2.828262 19 H 3.415914 4.617988 4.767771 2.132768 1.083899 20 H 2.162941 2.716011 2.482960 1.087550 2.135939 21 H 3.434511 3.886311 4.974765 4.609817 4.877995 22 H 3.896981 3.391392 4.298196 5.313231 6.128758 23 C 4.784774 3.593541 3.862809 5.998170 7.174885 24 O 5.081372 3.908048 3.946089 6.110312 7.309027 25 H 5.836428 4.756761 4.872218 6.890408 8.025021 26 O 5.562118 4.506578 4.935706 6.871264 7.955562 27 C 4.756634 3.556711 3.770127 5.928051 7.116661 28 H 4.562024 3.458944 3.583132 5.598971 6.766421 29 H 5.738136 4.454511 4.490240 6.853279 8.092622 30 H 5.037511 4.025241 4.479509 6.322156 7.392636 31 H 3.995672 2.576193 2.318487 4.931436 6.266382 11 12 13 14 15 11 C 0.000000 12 C 1.383906 0.000000 13 H 2.131787 1.086132 0.000000 14 O 1.367154 2.336797 2.528210 0.000000 15 C 2.397991 3.641984 3.944756 1.418464 0.000000 16 H 3.270098 4.347587 4.409023 2.011706 1.091659 17 H 2.736323 4.021344 4.449291 2.091461 1.098144 18 H 2.732554 4.022648 4.454119 2.091100 1.098146 19 H 2.180713 3.410820 4.301519 2.737689 2.539454 20 H 3.408403 3.885844 4.971759 4.586882 4.871803 21 H 4.093843 2.716068 2.515315 4.933643 6.311050 22 H 5.837100 4.618339 4.804412 6.955068 8.220027 23 C 7.382332 6.472578 6.976916 8.668773 9.721526 24 O 7.659149 6.901255 7.489743 8.945809 9.891059 25 H 8.282242 7.463289 7.961862 9.522386 10.505619 26 O 7.979120 6.921888 7.259929 9.201439 10.353714 27 C 7.365356 6.497220 7.031783 8.657757 9.684707 28 H 7.090075 6.337870 6.931961 8.368399 9.321817 29 H 8.410784 7.568560 8.112759 9.718199 10.717219 30 H 7.433746 6.414267 6.789560 8.658156 9.789709 31 H 6.820794 6.212542 6.969598 8.183291 9.036025 16 17 18 19 20 16 H 0.000000 17 H 1.783934 0.000000 18 H 1.784072 1.789949 0.000000 19 H 3.623477 2.346917 2.331267 0.000000 20 H 5.961154 4.675222 4.665641 2.449352 0.000000 21 H 6.891015 6.686228 6.694076 5.947748 5.558219 22 H 8.965767 8.453923 8.460246 7.192092 5.931780 23 C 10.623912 9.691924 9.897292 8.091536 6.161487 24 O 10.823014 9.709961 10.108448 8.134506 6.133358 25 H 11.398821 10.302878 10.797869 8.865895 6.969127 26 O 11.191049 10.390878 10.584898 8.930886 7.157935 27 C 10.596529 9.870727 9.617766 8.012515 6.056410 28 H 10.244054 9.565412 9.140136 7.604418 5.674677 29 H 11.647508 10.866169 10.632543 8.951951 6.874207 30 H 10.632295 10.053468 9.783389 8.357872 6.618410 31 H 10.037144 8.991023 9.002874 7.041695 4.800600 21 22 23 24 25 21 H 0.000000 22 H 2.461628 0.000000 23 C 5.022956 2.841870 0.000000 24 O 5.799845 3.923077 1.355503 0.000000 25 H 6.172096 4.286635 1.877265 0.976202 0.000000 26 O 5.036990 2.692370 1.212488 2.251930 2.278468 27 C 5.161476 3.080853 2.510386 3.634506 4.326291 28 H 5.330253 3.626340 3.461160 4.469408 5.254304 29 H 6.191075 3.973626 2.764783 3.751763 4.358954 30 H 4.690592 2.525145 2.763988 4.071757 4.603921 31 H 5.532045 3.788746 2.125518 2.421669 3.371093 26 27 28 29 30 26 O 0.000000 27 C 2.891409 0.000000 28 H 3.949447 1.094191 0.000000 29 H 3.056502 1.095615 1.777401 0.000000 30 H 2.707525 1.093076 1.777858 1.768551 0.000000 31 H 3.235483 2.167259 2.512390 2.505701 3.078987 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074782 0.591706 0.503119 2 6 0 -1.627153 0.139528 0.325709 3 6 0 -1.314459 -1.246897 0.218721 4 6 0 -0.014289 -1.672466 0.094821 5 6 0 1.064279 -0.743340 0.068233 6 6 0 0.756358 0.652878 0.168175 7 6 0 -0.599914 1.057377 0.292741 8 1 0 -0.818512 2.121186 0.365757 9 6 0 1.826782 1.580253 0.137604 10 6 0 3.136306 1.166769 0.016335 11 6 0 3.435163 -0.217752 -0.080938 12 6 0 2.412073 -1.149330 -0.055547 13 1 0 2.661620 -2.203558 -0.133095 14 8 0 4.702993 -0.713816 -0.205990 15 6 0 5.791612 0.194644 -0.246596 16 1 0 6.688386 -0.420231 -0.343779 17 1 0 5.725180 0.872114 -1.108303 18 1 0 5.860774 0.788484 0.674542 19 1 0 3.929947 1.904703 -0.004255 20 1 0 1.604278 2.642211 0.211785 21 1 0 0.207073 -2.733795 0.011324 22 1 0 -2.123895 -1.971529 0.223816 23 6 0 -3.920793 0.052399 -0.642841 24 8 0 -3.967518 0.917582 -1.685273 25 1 0 -4.491152 0.475612 -2.380571 26 8 0 -4.481878 -1.022253 -0.663676 27 6 0 -3.662712 0.142885 1.852604 28 1 0 -3.054578 0.535420 2.673178 29 1 0 -4.688374 0.508536 1.973795 30 1 0 -3.686028 -0.947662 1.923166 31 1 0 -3.094313 1.684486 0.439310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4415768 0.1956538 0.1889318 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.2601596652 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.022950 0.000681 -0.000080 Ang= -2.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.610557378 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0094 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 0.000157575 -0.000847541 0.000523060 2 6 0.000385284 0.000164457 0.000111296 3 6 -0.000022821 -0.000115573 -0.000108774 4 6 -0.000048339 0.000057385 -0.000067801 5 6 0.000000789 -0.000080120 0.000075670 6 6 -0.000063284 -0.000011539 -0.000013676 7 6 -0.000157956 0.000103544 -0.000027642 8 1 0.000007665 -0.000025914 0.000016529 9 6 -0.000001896 0.000002906 0.000045011 10 6 0.000056149 -0.000070475 0.000051574 11 6 0.000021880 0.000381569 0.000280454 12 6 -0.000024537 -0.000100809 0.000036056 13 1 -0.000009053 0.000011932 0.000004944 14 8 -0.000034280 -0.000083163 -0.000201948 15 6 0.000034047 -0.000132703 -0.000223655 16 1 0.000029533 -0.000012544 -0.000015964 17 1 0.000002422 0.000010713 -0.000073586 18 1 -0.000021079 0.000007154 0.000050549 19 1 -0.000047672 0.000011765 0.000072275 20 1 -0.000004630 0.000008470 0.000006859 21 1 -0.000004466 -0.000012758 -0.000004083 22 1 -0.000037813 0.000104254 0.000028852 23 6 -0.000607399 0.000593992 -0.000624116 24 8 0.000192759 -0.000003490 0.000152275 25 1 0.000116597 -0.000034674 0.000031663 26 8 -0.000035683 -0.000041162 0.000257454 27 6 -0.000107843 -0.000030108 -0.000304875 28 1 0.000075482 -0.000086015 0.000154292 29 1 -0.000052320 0.000036744 -0.000022057 30 1 -0.000073770 -0.000006570 0.000011833 31 1 0.000274658 0.000200274 -0.000222466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847541 RMS 0.000187435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572446 RMS 0.000110754 Search for a local minimum. Step number 21 out of a maximum of 167 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 17 19 20 21 DE= -2.54D-05 DEPred=-3.97D-05 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 4.4937D+00 2.7998D-01 Trust test= 6.40D-01 RLast= 9.33D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00130 0.00350 0.00377 0.01250 0.01395 Eigenvalues --- 0.01534 0.01621 0.01729 0.01763 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01768 0.01770 0.01808 0.01881 0.02024 Eigenvalues --- 0.02373 0.05073 0.05875 0.06530 0.07757 Eigenvalues --- 0.09407 0.09465 0.09612 0.10263 0.13979 Eigenvalues --- 0.15196 0.15439 0.15936 0.15976 0.15991 Eigenvalues --- 0.16000 0.16004 0.16011 0.16040 0.16069 Eigenvalues --- 0.16510 0.16516 0.16945 0.19052 0.21468 Eigenvalues --- 0.22344 0.22624 0.23422 0.23674 0.24417 Eigenvalues --- 0.24744 0.25162 0.25739 0.26930 0.29786 Eigenvalues --- 0.30727 0.32309 0.32676 0.33062 0.34624 Eigenvalues --- 0.34762 0.34772 0.34802 0.34810 0.34813 Eigenvalues --- 0.34813 0.34814 0.34857 0.34918 0.34969 Eigenvalues --- 0.35072 0.35583 0.37497 0.37816 0.38684 Eigenvalues --- 0.38771 0.40238 0.41398 0.41736 0.41747 Eigenvalues --- 0.41774 0.41940 0.42356 0.45127 0.46370 Eigenvalues --- 0.61116 0.74775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-4.35136893D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84635 0.24121 -0.20888 0.12132 Iteration 1 RMS(Cart)= 0.00541188 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88551 0.00005 0.00043 -0.00029 0.00013 2.88565 R2 2.87823 0.00014 0.00070 -0.00051 0.00019 2.87842 R3 2.90810 0.00012 -0.00126 0.00098 -0.00028 2.90782 R4 2.06890 -0.00010 -0.00007 -0.00005 -0.00012 2.06879 R5 2.69337 -0.00016 -0.00027 -0.00008 -0.00035 2.69302 R6 2.60395 0.00019 0.00051 -0.00002 0.00050 2.60445 R7 2.59581 -0.00001 0.00012 -0.00006 0.00006 2.59588 R8 2.05303 -0.00007 -0.00019 -0.00009 -0.00028 2.05275 R9 2.69065 0.00004 -0.00020 0.00018 -0.00002 2.69063 R10 2.05485 0.00000 0.00003 -0.00002 0.00001 2.05486 R11 2.70846 0.00005 0.00012 0.00002 0.00013 2.70860 R12 2.67027 -0.00001 0.00006 -0.00008 -0.00002 2.67025 R13 2.68488 0.00004 -0.00020 0.00025 0.00005 2.68493 R14 2.67699 0.00005 0.00019 -0.00011 0.00008 2.67707 R15 2.05694 -0.00002 -0.00002 -0.00004 -0.00005 2.05689 R16 2.60517 -0.00001 -0.00011 0.00010 0.00000 2.60517 R17 2.05517 0.00000 0.00001 0.00001 0.00002 2.05519 R18 2.68293 -0.00011 -0.00001 -0.00009 -0.00010 2.68283 R19 2.04827 0.00008 0.00012 0.00004 0.00015 2.04843 R20 2.61520 -0.00005 -0.00012 0.00008 -0.00003 2.61517 R21 2.58355 -0.00047 -0.00079 0.00001 -0.00079 2.58276 R22 2.05249 -0.00001 0.00001 -0.00001 0.00000 2.05249 R23 2.68051 -0.00020 -0.00033 -0.00011 -0.00045 2.68006 R24 2.06294 -0.00001 0.00001 -0.00002 -0.00001 2.06293 R25 2.07519 0.00003 0.00001 0.00004 0.00005 2.07524 R26 2.07519 0.00000 0.00003 0.00001 0.00004 2.07523 R27 2.56153 -0.00018 -0.00093 0.00053 -0.00040 2.56113 R28 2.29127 -0.00006 0.00024 -0.00017 0.00007 2.29135 R29 1.84475 0.00006 -0.00002 0.00023 0.00021 1.84496 R30 2.06772 0.00006 0.00016 -0.00005 0.00011 2.06784 R31 2.07041 0.00002 0.00010 -0.00005 0.00004 2.07045 R32 2.06561 -0.00006 -0.00026 0.00027 0.00001 2.06563 A1 1.91169 -0.00023 0.00098 -0.00082 0.00015 1.91184 A2 1.95813 0.00017 -0.00003 0.00124 0.00120 1.95933 A3 1.88149 0.00007 -0.00043 0.00063 0.00018 1.88167 A4 1.92229 0.00022 0.00105 0.00018 0.00127 1.92356 A5 1.87514 -0.00017 -0.00188 -0.00080 -0.00266 1.87248 A6 1.91283 -0.00008 0.00013 -0.00051 -0.00034 1.91249 A7 2.09992 0.00009 0.00174 -0.00093 0.00081 2.10073 A8 2.10864 -0.00013 -0.00165 0.00072 -0.00093 2.10771 A9 2.07441 0.00005 -0.00013 0.00023 0.00009 2.07450 A10 2.11273 -0.00005 -0.00018 -0.00006 -0.00025 2.11248 A11 2.07716 0.00002 0.00022 0.00004 0.00026 2.07742 A12 2.09322 0.00003 -0.00005 0.00001 -0.00004 2.09318 A13 2.11357 0.00007 0.00037 -0.00003 0.00034 2.11390 A14 2.09670 -0.00004 -0.00033 0.00016 -0.00017 2.09653 A15 2.07291 -0.00003 -0.00004 -0.00013 -0.00016 2.07275 A16 2.06195 -0.00001 -0.00013 0.00007 -0.00006 2.06189 A17 2.13729 0.00001 0.00015 -0.00012 0.00003 2.13732 A18 2.08394 -0.00001 -0.00002 0.00005 0.00003 2.08397 A19 2.08122 -0.00006 -0.00012 -0.00006 -0.00018 2.08104 A20 2.06449 -0.00001 -0.00006 0.00000 -0.00006 2.06443 A21 2.13747 0.00007 0.00018 0.00006 0.00024 2.13772 A22 2.12245 -0.00001 0.00021 -0.00016 0.00005 2.12250 A23 2.09402 0.00001 -0.00013 0.00011 -0.00002 2.09400 A24 2.06671 0.00000 -0.00008 0.00005 -0.00003 2.06668 A25 2.12154 -0.00001 0.00002 -0.00003 0.00000 2.12153 A26 2.07507 0.00002 -0.00003 0.00005 0.00002 2.07510 A27 2.08658 0.00000 0.00000 -0.00002 -0.00002 2.08656 A28 2.09263 -0.00002 -0.00003 0.00003 -0.00001 2.09262 A29 2.08633 0.00005 0.00017 0.00002 0.00019 2.08652 A30 2.10423 -0.00003 -0.00014 -0.00005 -0.00019 2.10404 A31 2.09390 0.00009 0.00011 -0.00001 0.00010 2.09401 A32 2.15954 -0.00017 -0.00033 -0.00006 -0.00039 2.15915 A33 2.02974 0.00008 0.00022 0.00008 0.00029 2.03003 A34 2.10987 -0.00004 -0.00003 -0.00004 -0.00006 2.10980 A35 2.09934 0.00003 0.00000 0.00011 0.00011 2.09945 A36 2.07398 0.00001 0.00002 -0.00007 -0.00005 2.07393 A37 2.07366 -0.00045 -0.00050 -0.00051 -0.00101 2.07265 A38 1.84655 -0.00005 0.00002 -0.00014 -0.00011 1.84643 A39 1.95104 -0.00008 0.00009 -0.00033 -0.00024 1.95080 A40 1.95051 0.00009 0.00006 0.00025 0.00031 1.95083 A41 1.90426 0.00005 0.00000 0.00008 0.00007 1.90433 A42 1.90448 -0.00001 -0.00006 0.00010 0.00005 1.90453 A43 1.90542 -0.00001 -0.00011 0.00003 -0.00008 1.90534 A44 1.95170 0.00057 0.00128 0.00057 0.00185 1.95355 A45 2.19420 -0.00044 -0.00087 -0.00052 -0.00138 2.19282 A46 2.13714 -0.00014 -0.00045 -0.00009 -0.00053 2.13661 A47 1.85174 -0.00019 -0.00075 -0.00021 -0.00095 1.85078 A48 1.91842 0.00004 0.00027 -0.00044 -0.00017 1.91825 A49 1.93619 -0.00004 0.00011 -0.00025 -0.00014 1.93605 A50 1.93450 0.00000 -0.00054 0.00059 0.00005 1.93455 A51 1.89401 0.00005 -0.00025 0.00090 0.00065 1.89466 A52 1.89796 -0.00009 0.00022 -0.00100 -0.00078 1.89718 A53 1.88164 0.00004 0.00020 0.00020 0.00040 1.88204 D1 -0.98792 -0.00015 0.00249 -0.00006 0.00244 -0.98548 D2 2.17626 -0.00015 0.00484 -0.00130 0.00355 2.17981 D3 1.15244 0.00009 0.00456 0.00043 0.00498 1.15743 D4 -1.96656 0.00009 0.00692 -0.00082 0.00609 -1.96047 D5 -3.02309 0.00014 0.00443 0.00099 0.00542 -3.01767 D6 0.14110 0.00014 0.00679 -0.00026 0.00653 0.14763 D7 -1.58000 0.00026 0.00258 0.00268 0.00525 -1.57475 D8 1.54344 0.00001 0.00129 0.00018 0.00146 1.54490 D9 2.54165 0.00005 0.00125 0.00155 0.00278 2.54443 D10 -0.61809 -0.00020 -0.00005 -0.00095 -0.00101 -0.61910 D11 0.45917 0.00013 0.00150 0.00254 0.00406 0.46324 D12 -2.70057 -0.00013 0.00020 0.00004 0.00028 -2.70029 D13 1.01106 -0.00003 -0.00046 -0.00027 -0.00074 1.01032 D14 3.10583 0.00002 -0.00053 0.00041 -0.00013 3.10570 D15 -1.08755 0.00005 -0.00056 0.00089 0.00032 -1.08724 D16 -3.13778 -0.00005 0.00152 -0.00034 0.00119 -3.13659 D17 -1.04301 0.00000 0.00145 0.00034 0.00180 -1.04121 D18 1.04680 0.00003 0.00141 0.00082 0.00224 1.04904 D19 -1.07840 -0.00017 0.00002 -0.00152 -0.00151 -1.07991 D20 1.01637 -0.00012 -0.00006 -0.00084 -0.00090 1.01547 D21 3.10617 -0.00009 -0.00009 -0.00036 -0.00045 3.10572 D22 -3.11081 0.00001 0.00123 -0.00018 0.00104 -3.10977 D23 0.04394 0.00005 0.00162 0.00127 0.00288 0.04682 D24 0.00863 0.00000 -0.00111 0.00105 -0.00006 0.00857 D25 -3.11981 0.00005 -0.00072 0.00250 0.00178 -3.11803 D26 3.10861 -0.00002 -0.00107 -0.00043 -0.00151 3.10709 D27 -0.02995 0.00001 -0.00110 0.00074 -0.00037 -0.03032 D28 -0.01072 -0.00002 0.00121 -0.00164 -0.00043 -0.01115 D29 3.13391 0.00001 0.00118 -0.00047 0.00071 3.13462 D30 -0.00072 0.00001 0.00057 0.00000 0.00056 -0.00016 D31 -3.13846 0.00001 0.00022 0.00005 0.00026 -3.13820 D32 3.12760 -0.00003 0.00017 -0.00147 -0.00130 3.12630 D33 -0.01014 -0.00004 -0.00017 -0.00142 -0.00160 -0.01174 D34 -0.00503 -0.00002 -0.00011 -0.00044 -0.00055 -0.00558 D35 3.13945 0.00000 -0.00021 -0.00001 -0.00022 3.13923 D36 3.13277 -0.00001 0.00023 -0.00049 -0.00026 3.13251 D37 -0.00594 0.00000 0.00013 -0.00006 0.00007 -0.00587 D38 0.00298 0.00000 0.00020 -0.00013 0.00006 0.00304 D39 -3.13802 0.00000 -0.00016 0.00015 -0.00001 -3.13803 D40 -3.14141 -0.00001 0.00029 -0.00055 -0.00026 3.14152 D41 0.00078 -0.00001 -0.00006 -0.00027 -0.00033 0.00045 D42 3.13902 -0.00001 -0.00016 -0.00052 -0.00068 3.13834 D43 -0.00207 -0.00002 -0.00028 -0.00020 -0.00048 -0.00255 D44 0.00034 0.00000 -0.00026 -0.00008 -0.00034 0.00000 D45 -3.14074 0.00000 -0.00038 0.00023 -0.00014 -3.14088 D46 0.00499 0.00001 -0.00077 0.00120 0.00043 0.00541 D47 -3.13959 -0.00002 -0.00075 0.00005 -0.00070 -3.14029 D48 -3.13723 0.00001 -0.00040 0.00091 0.00050 -3.13673 D49 0.00138 -0.00001 -0.00038 -0.00025 -0.00063 0.00075 D50 -0.00083 0.00000 -0.00005 0.00015 0.00010 -0.00073 D51 3.14060 0.00001 0.00036 -0.00006 0.00030 3.14091 D52 3.14138 0.00000 -0.00041 0.00044 0.00003 3.14141 D53 -0.00037 0.00001 0.00000 0.00023 0.00023 -0.00014 D54 -0.00024 0.00002 0.00046 0.00032 0.00078 0.00054 D55 3.14090 0.00002 0.00065 0.00009 0.00075 -3.14153 D56 3.14151 0.00001 0.00005 0.00053 0.00058 -3.14110 D57 -0.00053 0.00001 0.00024 0.00031 0.00055 0.00002 D58 0.00139 -0.00003 -0.00077 -0.00067 -0.00145 -0.00006 D59 3.13942 0.00007 0.00143 0.00058 0.00201 3.14143 D60 -3.13976 -0.00003 -0.00097 -0.00045 -0.00142 -3.14117 D61 -0.00172 0.00007 0.00124 0.00081 0.00204 0.00032 D62 -0.00143 0.00002 0.00067 0.00056 0.00123 -0.00021 D63 3.13966 0.00003 0.00079 0.00024 0.00103 3.14069 D64 -3.13972 -0.00007 -0.00137 -0.00061 -0.00198 3.14148 D65 0.00137 -0.00007 -0.00125 -0.00092 -0.00218 -0.00081 D66 -0.00368 0.00003 0.00380 -0.00065 0.00315 -0.00054 D67 3.13447 0.00013 0.00593 0.00056 0.00649 3.14096 D68 3.13735 0.00005 0.00122 0.00201 0.00324 3.14059 D69 -1.07503 0.00005 0.00128 0.00185 0.00313 -1.07190 D70 1.06657 0.00005 0.00125 0.00183 0.00308 1.06965 D71 3.09762 -0.00016 -0.00104 -0.00086 -0.00190 3.09572 D72 -0.02650 0.00009 0.00020 0.00155 0.00176 -0.02475 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.023094 0.001800 NO RMS Displacement 0.005413 0.001200 NO Predicted change in Energy=-6.360179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004130 -0.413403 0.032742 2 6 0 -0.030216 -0.337613 1.557656 3 6 0 1.148603 -0.605056 2.312456 4 6 0 1.131801 -0.577205 3.685749 5 6 0 -0.062891 -0.280248 4.401141 6 6 0 -1.250562 -0.003217 3.648067 7 6 0 -1.196099 -0.037850 2.228728 8 1 0 -2.105554 0.175839 1.670182 9 6 0 -2.439955 0.296955 4.356678 10 6 0 -2.471183 0.325088 5.734633 11 6 0 -1.291567 0.049561 6.474987 12 6 0 -0.113005 -0.246692 5.812889 13 1 0 0.778488 -0.453657 6.397769 14 8 0 -1.234147 0.056159 7.840503 15 6 0 -2.412387 0.354182 8.571461 16 1 0 -2.130268 0.300249 9.624652 17 1 0 -2.784698 1.363347 8.350212 18 1 0 -3.209303 -0.375327 8.374712 19 1 0 -3.399285 0.558603 6.243663 20 1 0 -3.346798 0.509365 3.795160 21 1 0 2.040776 -0.780508 4.246848 22 1 0 2.074175 -0.819837 1.785992 23 6 0 1.069127 0.523817 -0.505640 24 8 0 0.581516 1.764542 -0.749868 25 1 0 1.342035 2.299564 -1.047440 26 8 0 2.233482 0.236251 -0.683984 27 6 0 0.236974 -1.845578 -0.475683 28 1 0 -0.539425 -2.513436 -0.090253 29 1 0 0.215344 -1.881013 -1.570533 30 1 0 1.211914 -2.215623 -0.147978 31 1 0 -0.968406 -0.050298 -0.337141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527019 0.000000 3 C 2.561761 1.425084 0.000000 4 C 3.829050 2.436486 1.373678 0.000000 5 C 4.370823 2.844251 2.436355 1.423818 0.000000 6 C 3.846091 2.443539 2.811060 2.450823 1.433328 7 C 2.526694 1.378215 2.413785 2.798737 2.462173 8 H 2.728443 2.140869 3.407617 3.887164 3.440730 9 C 5.013410 3.747538 4.227318 3.737879 2.446543 10 C 6.256459 4.883096 5.067476 4.241881 2.818600 11 C 6.585920 5.091272 4.869252 3.747718 2.432952 12 C 5.783575 4.257009 3.738062 2.486665 1.413035 13 H 6.413087 4.908580 4.104837 2.737727 2.173594 14 O 7.917990 6.409264 6.055907 4.822949 3.648865 15 C 8.904977 7.439541 7.264704 6.107285 4.828478 16 H 9.850609 8.360234 8.064663 6.832392 5.647662 17 H 8.948112 7.524576 7.469938 6.392333 5.069990 18 H 8.936613 7.521985 7.469610 6.393145 5.069340 19 H 7.144747 5.840590 6.123053 5.325760 3.902574 20 H 5.116709 4.089438 4.863021 4.609821 3.431435 21 H 4.698414 3.422998 2.137435 1.087383 2.167829 22 H 2.749259 2.170977 1.086268 2.134483 3.420119 23 C 1.523193 2.491547 3.036830 4.334041 5.099459 24 O 2.387237 3.180870 3.913363 5.045918 5.579365 25 H 3.215454 3.952758 4.445575 5.542840 6.190015 26 O 2.437756 3.237066 3.295969 4.579299 5.603445 27 C 1.538750 2.545549 3.184915 4.441509 5.130652 28 H 2.170670 2.776528 3.502051 4.560721 5.038535 29 H 2.184614 3.496849 4.192451 5.492568 6.188761 30 H 2.181609 2.824712 2.941372 4.169927 5.105418 31 H 1.094754 2.133777 3.436546 4.568603 4.829508 6 7 8 9 10 6 C 0.000000 7 C 1.420806 0.000000 8 H 2.162198 1.088460 0.000000 9 C 1.416647 2.487458 2.709936 0.000000 10 C 2.439561 3.748191 4.083591 1.378596 0.000000 11 C 2.827710 4.248232 4.874902 2.422236 1.419695 12 C 2.457594 3.750056 4.616362 2.798356 2.427769 13 H 3.446854 4.631716 5.573512 3.884307 3.406839 14 O 4.192889 5.612692 6.232698 3.694454 2.457085 15 C 5.071231 6.470186 6.910398 4.215261 2.837586 16 H 6.048599 7.462351 7.955481 5.277070 3.905008 17 H 5.131398 6.477621 6.818666 4.147813 2.831524 18 H 5.129942 6.476110 6.817093 4.145896 2.829385 19 H 3.416105 4.618386 4.768330 2.132952 1.083980 20 H 2.163003 2.716369 2.483436 1.087560 2.135934 21 H 3.434476 3.886092 4.974521 4.609765 4.877871 22 H 3.897187 3.391491 4.298246 5.313475 6.128858 23 C 4.786648 3.594925 3.864440 6.000605 7.177346 24 O 5.081664 3.909036 3.949806 6.112275 7.310250 25 H 5.837134 4.758035 4.876633 6.893358 8.027185 26 O 5.564402 4.507887 4.936900 6.874080 7.958669 27 C 4.755247 3.554633 3.765409 5.925210 7.114347 28 H 4.558723 3.455057 3.575485 5.593346 6.761524 29 H 5.736618 4.452393 4.485471 6.850255 8.090103 30 H 5.036714 4.023673 4.475533 6.319899 7.390909 31 H 3.995461 2.575981 2.318101 4.931326 6.266234 11 12 13 14 15 11 C 0.000000 12 C 1.383888 0.000000 13 H 2.131740 1.086130 0.000000 14 O 1.366739 2.336642 2.528259 0.000000 15 C 2.396713 3.641143 3.944518 1.418226 0.000000 16 H 3.269045 4.347187 4.409309 2.011418 1.091655 17 H 2.733485 4.020967 4.450823 2.091112 1.098172 18 H 2.732617 4.020764 4.451619 2.091124 1.098166 19 H 2.180621 3.410821 4.301418 2.736817 2.536612 20 H 3.408353 3.885906 4.971817 4.586228 4.869318 21 H 4.093669 2.715919 2.515286 4.933507 6.310345 22 H 5.837015 4.618241 4.804309 6.954816 8.218890 23 C 7.384236 6.474173 6.978322 8.670748 9.723347 24 O 7.658206 6.899072 7.486515 8.944812 9.891397 25 H 8.281622 7.460876 7.957948 9.521822 10.507304 26 O 7.981960 6.924492 7.262520 9.204551 10.356701 27 C 7.364768 6.498081 7.033849 8.656775 9.680335 28 H 7.087810 6.337748 6.933543 8.365545 9.314318 29 H 8.410011 7.569263 8.114697 9.717060 10.712661 30 H 7.433851 6.415920 6.792583 8.657946 9.786116 31 H 6.820520 6.212338 6.969458 8.182653 9.033929 16 17 18 19 20 16 H 0.000000 17 H 1.783999 0.000000 18 H 1.784116 1.789938 0.000000 19 H 3.620530 2.337280 2.334456 0.000000 20 H 5.958746 4.668377 4.666249 2.449561 0.000000 21 H 6.891039 6.687220 6.690797 5.947667 5.558214 22 H 8.965296 8.453634 8.457184 7.192336 5.932156 23 C 10.625861 9.694477 9.898185 8.094505 6.164209 24 O 10.822596 9.711015 10.109763 8.136986 6.137132 25 H 11.399460 10.306420 10.800308 8.869681 6.974291 26 O 11.194391 10.395632 10.585741 8.934443 7.160785 27 C 10.593639 9.865299 9.610825 8.009499 6.052212 28 H 10.238505 9.555739 9.129918 7.598337 5.667019 29 H 11.644396 10.860355 10.625592 8.948683 6.869747 30 H 10.630338 10.049934 9.775996 8.355391 6.614813 31 H 10.035443 8.987069 9.001313 7.041798 4.800612 21 22 23 24 25 21 H 0.000000 22 H 2.461397 0.000000 23 C 5.023097 2.840265 0.000000 24 O 5.794297 3.916328 1.355290 0.000000 25 H 6.164784 4.277269 1.876514 0.976313 0.000000 26 O 5.038257 2.691000 1.212528 2.251445 2.276849 27 C 5.166273 3.089114 2.511455 3.636874 4.327848 28 H 5.335815 3.635860 3.461920 4.471319 5.255575 29 H 6.195582 3.980905 2.765167 3.754683 4.361226 30 H 4.696921 2.536129 2.766376 4.074479 4.605744 31 H 5.531847 3.789087 2.123568 2.422033 3.371129 26 27 28 29 30 26 O 0.000000 27 C 2.891962 0.000000 28 H 3.949976 1.094251 0.000000 29 H 3.056413 1.095637 1.777882 0.000000 30 H 2.709721 1.093084 1.777418 1.768835 0.000000 31 H 3.233341 2.166833 2.512375 2.504803 3.078670 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074055 0.595710 0.499678 2 6 0 -1.627011 0.141228 0.322765 3 6 0 -1.314651 -1.245599 0.222738 4 6 0 -0.014459 -1.671725 0.100631 5 6 0 1.064400 -0.743091 0.069684 6 6 0 0.756799 0.653753 0.162622 7 6 0 -0.599494 1.058971 0.284923 8 1 0 -0.817936 2.123093 0.353279 9 6 0 1.827557 1.580656 0.127706 10 6 0 3.136968 1.166162 0.008698 11 6 0 3.435302 -0.218821 -0.082697 12 6 0 2.412066 -1.150058 -0.052147 13 1 0 2.661451 -2.204706 -0.124275 14 8 0 4.702969 -0.715370 -0.202838 15 6 0 5.791017 0.193544 -0.240170 16 1 0 6.688168 -0.420816 -0.337090 17 1 0 5.725391 0.872346 -1.100927 18 1 0 5.858671 0.786061 0.681955 19 1 0 3.931106 1.903598 -0.014676 20 1 0 1.605416 2.643040 0.196839 21 1 0 0.206740 -2.733479 0.022204 22 1 0 -2.124030 -1.970052 0.229972 23 6 0 -3.923005 0.048203 -0.640337 24 8 0 -3.967520 0.900765 -1.692937 25 1 0 -4.492361 0.450969 -2.382439 26 8 0 -4.485487 -1.025925 -0.649587 27 6 0 -3.659872 0.161618 1.854719 28 1 0 -3.049358 0.561706 2.669942 29 1 0 -4.684976 0.529578 1.973822 30 1 0 -3.683694 -0.928109 1.936945 31 1 0 -3.093669 1.687701 0.424457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4424630 0.1956287 0.1889217 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.2708206809 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003444 -0.000065 0.000042 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=819194753. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.610565899 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0094 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 -0.000031592 -0.000287385 0.000196973 2 6 0.000040578 0.000141867 0.000048486 3 6 -0.000050095 0.000018674 -0.000029410 4 6 -0.000013100 0.000000190 -0.000013939 5 6 0.000012816 -0.000005558 0.000014402 6 6 -0.000008294 0.000010304 -0.000027452 7 6 -0.000027688 -0.000017889 -0.000010726 8 1 0.000009239 -0.000001443 0.000003851 9 6 -0.000004722 0.000018425 0.000015376 10 6 0.000007070 0.000008361 -0.000018988 11 6 -0.000018778 -0.000033426 0.000022442 12 6 0.000004613 0.000004617 0.000019456 13 1 -0.000005605 -0.000005949 -0.000000839 14 8 0.000018214 -0.000008803 -0.000042576 15 6 -0.000005462 0.000012964 -0.000006449 16 1 -0.000001554 -0.000005956 0.000000924 17 1 -0.000002714 -0.000006380 0.000011458 18 1 0.000002333 -0.000002340 0.000002314 19 1 0.000003019 -0.000002018 -0.000011767 20 1 -0.000000691 -0.000003862 0.000005545 21 1 0.000000496 -0.000001935 -0.000003264 22 1 0.000026328 -0.000004637 -0.000045934 23 6 -0.000150961 0.000277381 -0.000064748 24 8 0.000071568 -0.000013041 0.000028265 25 1 0.000004630 -0.000048763 0.000055282 26 8 0.000083236 -0.000063555 0.000035942 27 6 0.000000890 -0.000026899 -0.000158540 28 1 0.000060423 -0.000047009 0.000082479 29 1 -0.000059681 -0.000002621 0.000016610 30 1 -0.000023276 0.000021712 -0.000020345 31 1 0.000058758 0.000074974 -0.000104829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287385 RMS 0.000061705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180780 RMS 0.000038424 Search for a local minimum. Step number 22 out of a maximum of 167 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 17 19 20 21 22 DE= -8.52D-06 DEPred=-6.36D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 4.4937D+00 5.8597D-02 Trust test= 1.34D+00 RLast= 1.95D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00131 0.00348 0.00378 0.01254 0.01344 Eigenvalues --- 0.01524 0.01663 0.01729 0.01762 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01769 0.01769 0.01829 0.01880 0.02110 Eigenvalues --- 0.02450 0.04877 0.05902 0.06174 0.07450 Eigenvalues --- 0.09249 0.09462 0.09612 0.10264 0.14008 Eigenvalues --- 0.15382 0.15393 0.15888 0.15940 0.15991 Eigenvalues --- 0.16000 0.16002 0.16019 0.16045 0.16069 Eigenvalues --- 0.16507 0.16560 0.17050 0.18877 0.21676 Eigenvalues --- 0.22347 0.22757 0.23423 0.23680 0.24415 Eigenvalues --- 0.24682 0.25168 0.25388 0.26830 0.29765 Eigenvalues --- 0.30265 0.32018 0.32392 0.32872 0.34596 Eigenvalues --- 0.34757 0.34776 0.34801 0.34811 0.34813 Eigenvalues --- 0.34814 0.34814 0.34857 0.34950 0.34969 Eigenvalues --- 0.35156 0.35515 0.37040 0.37731 0.38751 Eigenvalues --- 0.38874 0.40322 0.41365 0.41739 0.41746 Eigenvalues --- 0.41758 0.41968 0.42145 0.45112 0.46718 Eigenvalues --- 0.61145 0.75346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.38774306D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19246 -0.18222 0.00157 -0.01162 -0.00019 Iteration 1 RMS(Cart)= 0.00240134 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88565 -0.00006 0.00008 -0.00005 0.00002 2.88567 R2 2.87842 0.00007 -0.00003 0.00025 0.00022 2.87864 R3 2.90782 0.00008 -0.00001 0.00015 0.00014 2.90796 R4 2.06879 0.00001 -0.00001 0.00006 0.00004 2.06883 R5 2.69302 -0.00009 -0.00004 -0.00012 -0.00016 2.69286 R6 2.60445 -0.00001 0.00006 -0.00005 0.00000 2.60445 R7 2.59588 -0.00001 -0.00001 0.00001 0.00000 2.59588 R8 2.05275 0.00005 -0.00004 0.00004 0.00001 2.05276 R9 2.69063 0.00001 0.00001 0.00000 0.00002 2.69064 R10 2.05486 0.00000 0.00000 0.00000 0.00000 2.05485 R11 2.70860 0.00002 0.00001 0.00003 0.00005 2.70865 R12 2.67025 0.00000 -0.00001 -0.00001 -0.00002 2.67023 R13 2.68493 -0.00002 0.00003 -0.00002 0.00000 2.68494 R14 2.67707 0.00000 0.00001 -0.00002 -0.00001 2.67707 R15 2.05689 -0.00001 -0.00001 -0.00002 -0.00003 2.05686 R16 2.60517 -0.00002 0.00001 -0.00003 -0.00003 2.60514 R17 2.05519 0.00000 0.00000 -0.00001 -0.00001 2.05518 R18 2.68283 0.00000 -0.00003 0.00001 -0.00003 2.68281 R19 2.04843 -0.00001 0.00003 -0.00003 0.00000 2.04842 R20 2.61517 -0.00001 -0.00001 0.00001 0.00000 2.61517 R21 2.58276 -0.00003 -0.00016 0.00006 -0.00009 2.58267 R22 2.05249 0.00000 0.00000 -0.00001 -0.00001 2.05248 R23 2.68006 0.00001 -0.00008 0.00010 0.00003 2.68009 R24 2.06293 0.00000 0.00000 0.00001 0.00000 2.06293 R25 2.07524 0.00000 0.00001 -0.00001 0.00000 2.07525 R26 2.07523 0.00000 0.00001 -0.00001 -0.00001 2.07522 R27 2.56113 -0.00010 -0.00005 -0.00020 -0.00026 2.56087 R28 2.29135 0.00009 -0.00001 0.00012 0.00011 2.29145 R29 1.84496 -0.00004 0.00002 -0.00010 -0.00008 1.84489 R30 2.06784 0.00002 0.00001 0.00003 0.00005 2.06788 R31 2.07045 -0.00002 0.00000 -0.00006 -0.00006 2.07039 R32 2.06563 -0.00003 0.00000 -0.00001 -0.00001 2.06562 A1 1.91184 -0.00018 -0.00018 -0.00037 -0.00055 1.91129 A2 1.95933 0.00012 0.00018 0.00071 0.00089 1.96022 A3 1.88167 0.00003 -0.00003 0.00017 0.00014 1.88181 A4 1.92356 0.00007 0.00046 -0.00020 0.00026 1.92382 A5 1.87248 0.00000 -0.00045 -0.00039 -0.00084 1.87164 A6 1.91249 -0.00004 -0.00003 0.00004 0.00001 1.91250 A7 2.10073 -0.00009 0.00005 -0.00006 -0.00001 2.10072 A8 2.10771 0.00004 -0.00009 -0.00006 -0.00014 2.10757 A9 2.07450 0.00006 0.00004 0.00011 0.00014 2.07465 A10 2.11248 -0.00001 -0.00004 -0.00004 -0.00008 2.11240 A11 2.07742 -0.00002 0.00004 -0.00008 -0.00004 2.07739 A12 2.09318 0.00004 0.00000 0.00012 0.00012 2.09330 A13 2.11390 0.00000 0.00004 0.00000 0.00004 2.11394 A14 2.09653 0.00000 -0.00001 0.00001 0.00000 2.09653 A15 2.07275 0.00000 -0.00003 -0.00001 -0.00004 2.07271 A16 2.06189 0.00000 0.00000 -0.00001 -0.00001 2.06188 A17 2.13732 0.00000 -0.00001 0.00001 0.00000 2.13732 A18 2.08397 0.00000 0.00001 0.00000 0.00001 2.08398 A19 2.08104 -0.00001 -0.00003 0.00000 -0.00002 2.08101 A20 2.06443 0.00000 0.00000 -0.00001 -0.00001 2.06443 A21 2.13772 0.00001 0.00003 0.00000 0.00003 2.13775 A22 2.12250 -0.00003 -0.00001 -0.00005 -0.00006 2.12244 A23 2.09400 0.00001 0.00001 0.00004 0.00005 2.09405 A24 2.06668 0.00002 0.00000 0.00001 0.00001 2.06669 A25 2.12153 0.00000 -0.00001 0.00000 -0.00001 2.12152 A26 2.07510 0.00001 0.00001 0.00003 0.00004 2.07514 A27 2.08656 0.00000 0.00000 -0.00003 -0.00004 2.08652 A28 2.09262 0.00001 -0.00001 0.00003 0.00002 2.09264 A29 2.08652 -0.00001 0.00004 -0.00008 -0.00004 2.08648 A30 2.10404 0.00001 -0.00003 0.00005 0.00002 2.10407 A31 2.09401 0.00001 0.00003 -0.00002 0.00001 2.09402 A32 2.15915 0.00003 -0.00008 0.00012 0.00005 2.15920 A33 2.03003 -0.00003 0.00004 -0.00010 -0.00006 2.02997 A34 2.10980 -0.00001 -0.00002 0.00000 -0.00002 2.10979 A35 2.09945 0.00000 0.00002 0.00001 0.00004 2.09949 A36 2.07393 0.00000 0.00000 -0.00002 -0.00002 2.07391 A37 2.07265 0.00002 -0.00023 0.00018 -0.00005 2.07261 A38 1.84643 0.00000 -0.00004 0.00005 0.00001 1.84644 A39 1.95080 0.00002 -0.00005 0.00010 0.00005 1.95085 A40 1.95083 0.00000 0.00005 -0.00004 0.00001 1.95084 A41 1.90433 -0.00001 0.00003 -0.00004 -0.00001 1.90432 A42 1.90453 0.00000 0.00002 -0.00007 -0.00005 1.90448 A43 1.90534 0.00000 -0.00001 0.00000 -0.00001 1.90533 A44 1.95355 0.00013 0.00025 0.00001 0.00026 1.95381 A45 2.19282 -0.00013 -0.00018 0.00002 -0.00016 2.19266 A46 2.13661 0.00000 -0.00008 -0.00005 -0.00013 2.13648 A47 1.85078 -0.00009 -0.00017 -0.00044 -0.00061 1.85017 A48 1.91825 0.00003 -0.00006 0.00018 0.00012 1.91837 A49 1.93605 0.00000 -0.00002 0.00007 0.00005 1.93610 A50 1.93455 -0.00002 0.00006 -0.00011 -0.00005 1.93450 A51 1.89466 0.00000 0.00015 0.00019 0.00034 1.89500 A52 1.89718 -0.00004 -0.00015 -0.00049 -0.00064 1.89654 A53 1.88204 0.00002 0.00002 0.00014 0.00017 1.88221 D1 -0.98548 -0.00003 0.00070 0.00047 0.00117 -0.98431 D2 2.17981 -0.00003 0.00095 0.00101 0.00196 2.18177 D3 1.15743 0.00001 0.00129 0.00044 0.00173 1.15915 D4 -1.96047 0.00001 0.00154 0.00097 0.00252 -1.95795 D5 -3.01767 0.00005 0.00134 0.00104 0.00238 -3.01528 D6 0.14763 0.00005 0.00160 0.00157 0.00318 0.15080 D7 -1.57475 0.00010 0.00322 0.00310 0.00632 -1.56843 D8 1.54490 0.00003 0.00252 0.00239 0.00492 1.54982 D9 2.54443 0.00003 0.00280 0.00259 0.00539 2.54982 D10 -0.61910 -0.00005 0.00210 0.00188 0.00398 -0.61512 D11 0.46324 0.00004 0.00284 0.00289 0.00573 0.46897 D12 -2.70029 -0.00004 0.00214 0.00219 0.00433 -2.69597 D13 1.01032 0.00000 0.00055 -0.00124 -0.00069 1.00963 D14 3.10570 0.00003 0.00069 -0.00084 -0.00015 3.10554 D15 -1.08724 0.00004 0.00074 -0.00068 0.00006 -1.08718 D16 -3.13659 -0.00010 0.00078 -0.00137 -0.00058 -3.13717 D17 -1.04121 -0.00007 0.00092 -0.00097 -0.00005 -1.04126 D18 1.04904 -0.00006 0.00098 -0.00081 0.00017 1.04921 D19 -1.07991 -0.00009 0.00049 -0.00194 -0.00145 -1.08135 D20 1.01547 -0.00006 0.00063 -0.00154 -0.00091 1.01456 D21 3.10572 -0.00005 0.00069 -0.00138 -0.00070 3.10502 D22 -3.10977 0.00000 0.00021 0.00018 0.00039 -3.10939 D23 0.04682 0.00000 0.00050 -0.00004 0.00046 0.04728 D24 0.00857 0.00000 -0.00005 -0.00035 -0.00040 0.00817 D25 -3.11803 0.00000 0.00024 -0.00057 -0.00032 -3.11835 D26 3.10709 0.00000 -0.00030 0.00005 -0.00024 3.10685 D27 -0.03032 0.00000 -0.00010 -0.00025 -0.00036 -0.03068 D28 -0.01115 0.00000 -0.00004 0.00058 0.00054 -0.01061 D29 3.13462 0.00000 0.00015 0.00027 0.00043 3.13505 D30 -0.00016 0.00000 0.00012 0.00003 0.00014 -0.00002 D31 -3.13820 0.00000 0.00006 0.00002 0.00008 -3.13812 D32 3.12630 0.00000 -0.00018 0.00025 0.00007 3.12637 D33 -0.01174 0.00000 -0.00024 0.00024 0.00000 -0.01173 D34 -0.00558 0.00000 -0.00009 0.00007 -0.00002 -0.00560 D35 3.13923 0.00000 -0.00004 -0.00011 -0.00015 3.13908 D36 3.13251 0.00000 -0.00003 0.00007 0.00004 3.13255 D37 -0.00587 0.00000 0.00002 -0.00010 -0.00009 -0.00596 D38 0.00304 0.00000 0.00000 0.00016 0.00016 0.00320 D39 -3.13803 0.00000 -0.00003 0.00014 0.00011 -3.13791 D40 3.14152 0.00001 -0.00005 0.00033 0.00028 -3.14139 D41 0.00045 0.00000 -0.00007 0.00031 0.00024 0.00069 D42 3.13834 0.00000 -0.00010 0.00024 0.00014 3.13848 D43 -0.00255 0.00000 -0.00007 0.00013 0.00006 -0.00249 D44 0.00000 0.00000 -0.00005 0.00007 0.00001 0.00002 D45 -3.14088 0.00000 -0.00003 -0.00004 -0.00007 -3.14095 D46 0.00541 -0.00001 0.00007 -0.00050 -0.00043 0.00499 D47 -3.14029 0.00000 -0.00012 -0.00019 -0.00032 -3.14061 D48 -3.13673 0.00000 0.00009 -0.00048 -0.00038 -3.13711 D49 0.00075 0.00000 -0.00010 -0.00017 -0.00027 0.00048 D50 -0.00073 0.00000 0.00002 -0.00018 -0.00016 -0.00088 D51 3.14091 0.00000 0.00007 -0.00005 0.00003 3.14093 D52 3.14141 0.00000 -0.00001 -0.00020 -0.00020 3.14121 D53 -0.00014 0.00000 0.00004 -0.00006 -0.00002 -0.00016 D54 0.00054 0.00000 0.00015 -0.00033 -0.00017 0.00036 D55 -3.14153 0.00000 0.00015 -0.00020 -0.00005 -3.14158 D56 -3.14110 -0.00001 0.00010 -0.00046 -0.00036 -3.14145 D57 0.00002 0.00000 0.00010 -0.00033 -0.00024 -0.00022 D58 -0.00006 0.00001 -0.00028 0.00071 0.00043 0.00037 D59 3.14143 0.00000 0.00040 -0.00072 -0.00032 3.14111 D60 -3.14117 0.00000 -0.00027 0.00058 0.00031 -3.14086 D61 0.00032 -0.00001 0.00040 -0.00085 -0.00045 -0.00012 D62 -0.00021 0.00000 0.00023 -0.00058 -0.00035 -0.00056 D63 3.14069 0.00000 0.00020 -0.00047 -0.00027 3.14042 D64 3.14148 0.00000 -0.00040 0.00075 0.00035 -3.14136 D65 -0.00081 0.00001 -0.00042 0.00085 0.00043 -0.00038 D66 -0.00054 0.00000 0.00066 -0.00040 0.00026 -0.00028 D67 3.14096 -0.00001 0.00131 -0.00178 -0.00047 3.14049 D68 3.14059 0.00000 0.00048 0.00034 0.00082 3.14140 D69 -1.07190 0.00000 0.00046 0.00037 0.00083 -1.07107 D70 1.06965 0.00000 0.00045 0.00041 0.00086 1.07051 D71 3.09572 -0.00007 -0.00039 -0.00114 -0.00153 3.09419 D72 -0.02475 0.00000 0.00029 -0.00047 -0.00018 -0.02493 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.014594 0.001800 NO RMS Displacement 0.002402 0.001200 NO Predicted change in Energy=-9.424195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004373 -0.413914 0.032537 2 6 0 -0.030175 -0.337229 1.557424 3 6 0 1.148927 -0.603430 2.312063 4 6 0 1.132213 -0.575190 3.685350 5 6 0 -0.062697 -0.279226 4.400808 6 6 0 -1.250745 -0.003574 3.647775 7 6 0 -1.196415 -0.038736 2.228442 8 1 0 -2.106182 0.173599 1.669919 9 6 0 -2.440315 0.295742 4.356441 10 6 0 -2.471408 0.324163 5.734380 11 6 0 -1.291545 0.049613 6.474677 12 6 0 -0.112717 -0.245488 5.812543 13 1 0 0.779006 -0.451467 6.397410 14 8 0 -1.233855 0.056905 7.840129 15 6 0 -2.412219 0.354379 8.571136 16 1 0 -2.129699 0.302012 9.624300 17 1 0 -2.785857 1.362828 8.348857 18 1 0 -3.208318 -0.376326 8.375544 19 1 0 -3.399658 0.557053 6.243423 20 1 0 -3.347462 0.507084 3.795016 21 1 0 2.041427 -0.777472 4.246430 22 1 0 2.074599 -0.817487 1.785472 23 6 0 1.069550 0.522749 -0.505821 24 8 0 0.584798 1.765794 -0.743094 25 1 0 1.346433 2.299681 -1.039717 26 8 0 2.232782 0.232999 -0.688286 27 6 0 0.235089 -1.846252 -0.476430 28 1 0 -0.541467 -2.513668 -0.090480 29 1 0 0.212972 -1.881404 -1.571247 30 1 0 1.209707 -2.217404 -0.149041 31 1 0 -0.968035 -0.049375 -0.337601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527032 0.000000 3 C 2.561690 1.425000 0.000000 4 C 3.828953 2.436358 1.373679 0.000000 5 C 4.370736 2.844162 2.436389 1.423827 0.000000 6 C 3.846007 2.443498 2.811116 2.450845 1.433353 7 C 2.526603 1.378216 2.413815 2.798727 2.462180 8 H 2.728332 2.140889 3.407618 3.887139 3.440733 9 C 5.013340 3.747522 4.227369 3.737892 2.446554 10 C 6.256359 4.883034 5.067495 4.241868 2.818578 11 C 6.585806 5.091177 4.869263 3.747709 2.432927 12 C 5.783474 4.256908 3.738078 2.486665 1.413023 13 H 6.413010 4.908491 4.104874 2.737760 2.173602 14 O 7.917814 6.409100 6.055840 4.822863 3.648770 15 C 8.904812 7.439396 7.264651 6.107209 4.828390 16 H 9.850456 8.360091 8.064615 6.832326 5.647584 17 H 8.947326 7.523799 7.469376 6.391829 5.069422 18 H 8.937139 7.522558 7.470138 6.393565 5.069802 19 H 7.144637 5.840526 6.123065 5.325745 3.902551 20 H 5.116711 4.089508 4.863116 4.609862 3.431465 21 H 4.698337 3.422879 2.137434 1.087382 2.167814 22 H 2.749141 2.170881 1.086272 2.134558 3.420196 23 C 1.523311 2.491172 3.035631 4.333049 5.099035 24 O 2.387437 3.176992 3.907103 5.038947 5.573247 25 H 3.215276 3.948859 4.438636 5.535073 6.183504 26 O 2.437816 3.238726 3.297946 4.581824 5.606289 27 C 1.538825 2.546385 3.186754 4.443067 5.131442 28 H 2.170845 2.777390 3.504091 4.562433 5.039209 29 H 2.184694 3.497453 4.193963 5.493907 6.189379 30 H 2.181636 2.825666 2.943746 4.171981 5.106532 31 H 1.094776 2.133908 3.436456 4.568551 4.829596 6 7 8 9 10 6 C 0.000000 7 C 1.420808 0.000000 8 H 2.162193 1.088444 0.000000 9 C 1.416642 2.487477 2.709975 0.000000 10 C 2.439539 3.748187 4.083614 1.378582 0.000000 11 C 2.827697 4.248219 4.874906 2.422225 1.419681 12 C 2.457611 3.750057 4.616370 2.798369 2.427764 13 H 3.446881 4.631731 5.573525 3.884314 3.406817 14 O 4.192824 5.612627 6.232661 3.694410 2.457060 15 C 5.071158 6.470123 6.910365 4.215196 2.837535 16 H 6.048537 7.462295 7.955452 5.277012 3.904963 17 H 5.130673 6.476897 6.817950 4.146982 2.830759 18 H 5.130579 6.476773 6.817810 4.146648 2.830101 19 H 3.416068 4.618367 4.768339 2.132914 1.083978 20 H 2.163024 2.716445 2.483551 1.087557 2.135898 21 H 3.434487 3.886082 4.974496 4.609761 4.877835 22 H 3.897247 3.391491 4.298201 5.313531 6.128900 23 C 4.786768 3.595283 3.865362 6.001023 7.177599 24 O 5.077363 3.906286 3.949568 6.108815 7.305913 25 H 5.832915 4.755537 4.876772 6.890120 8.022903 26 O 5.567077 4.510048 4.938752 6.876848 7.961680 27 C 4.755232 3.554244 3.764062 5.924742 7.114070 28 H 4.558311 3.454222 3.573338 5.592273 6.760692 29 H 5.736454 4.451902 4.484046 6.849627 8.089660 30 H 5.036931 4.023487 4.474442 6.319646 7.390860 31 H 3.995654 2.576208 2.318455 4.931608 6.266468 11 12 13 14 15 11 C 0.000000 12 C 1.383886 0.000000 13 H 2.131720 1.086124 0.000000 14 O 1.366689 2.336556 2.528139 0.000000 15 C 2.396651 3.641069 3.944413 1.418240 0.000000 16 H 3.268996 4.347122 4.409208 2.011438 1.091657 17 H 2.733140 4.020603 4.450624 2.091160 1.098173 18 H 2.732899 4.021050 4.451675 2.091139 1.098161 19 H 2.180622 3.410822 4.301401 2.736845 2.536604 20 H 3.408322 3.885917 4.971821 4.586168 4.869222 21 H 4.093636 2.715889 2.515293 4.933388 6.310240 22 H 5.837074 4.618315 4.804426 6.954804 8.218884 23 C 7.384171 6.473768 6.977687 8.670500 9.723282 24 O 7.652591 6.892616 7.479355 8.938653 9.885802 25 H 8.275739 7.453889 7.949946 9.515229 10.501436 26 O 7.985145 6.927560 7.265606 9.207738 10.359906 27 C 7.364972 6.498815 7.034980 8.657075 9.680365 28 H 7.087617 6.338308 6.934626 8.365513 9.313915 29 H 8.410071 7.569851 8.115701 9.717219 10.712529 30 H 7.434330 6.416988 6.794119 8.658539 9.786414 31 H 6.820674 6.212431 6.969520 8.182740 9.034063 16 17 18 19 20 16 H 0.000000 17 H 1.783992 0.000000 18 H 1.784083 1.789928 0.000000 19 H 3.620521 2.336424 2.335326 0.000000 20 H 5.958654 4.667459 4.667013 2.449473 0.000000 21 H 6.890940 6.686812 6.691063 5.947633 5.558235 22 H 8.965302 8.453155 8.457712 7.192369 5.932242 23 C 10.625596 9.694082 9.898846 8.094893 6.165017 24 O 10.816377 9.705013 10.105739 8.133164 6.135264 25 H 11.392780 10.300429 10.796014 8.866017 6.972854 26 O 11.197564 10.398712 10.589139 8.937448 7.163396 27 C 10.593961 9.864584 9.611201 8.008975 6.051290 28 H 10.238530 9.554419 9.129835 7.597164 5.665300 29 H 11.644556 10.859396 10.625871 8.947973 6.868649 30 H 10.630959 10.049720 9.776352 8.355085 6.614091 31 H 10.035558 8.986287 9.002482 7.042047 4.801025 21 22 23 24 25 21 H 0.000000 22 H 2.461508 0.000000 23 C 5.021854 2.838376 0.000000 24 O 5.786650 3.909794 1.355154 0.000000 25 H 6.155911 4.269502 1.875951 0.976272 0.000000 26 O 5.040743 2.692214 1.212584 2.251292 2.276025 27 C 5.168226 3.091659 2.511843 3.638720 4.329103 28 H 5.338025 3.638685 3.462328 4.473050 5.256762 29 H 6.197361 3.983106 2.765648 3.758477 4.364485 30 H 4.699503 2.539713 2.766835 4.075448 4.606088 31 H 5.531757 3.788806 2.123057 2.422922 3.371615 26 27 28 29 30 26 O 0.000000 27 C 2.891184 0.000000 28 H 3.949432 1.094277 0.000000 29 H 3.054497 1.095604 1.778090 0.000000 30 H 2.709602 1.093077 1.777024 1.768911 0.000000 31 H 3.232328 2.166921 2.513120 2.504594 3.078712 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074062 0.598029 0.497843 2 6 0 -1.627164 0.142745 0.321687 3 6 0 -1.315220 -1.244323 0.224944 4 6 0 -0.015103 -1.671013 0.104016 5 6 0 1.064017 -0.742731 0.071228 6 6 0 0.756752 0.654419 0.161015 7 6 0 -0.599457 1.060214 0.282342 8 1 0 -0.817649 2.124504 0.348599 9 6 0 1.827750 1.580960 0.124121 10 6 0 3.137061 1.165845 0.006342 11 6 0 3.435082 -0.219420 -0.081520 12 6 0 2.411600 -1.150326 -0.049279 13 1 0 2.660766 -2.205185 -0.118960 14 8 0 4.702554 -0.716588 -0.200594 15 6 0 5.790823 0.191990 -0.240152 16 1 0 6.687765 -0.422758 -0.336557 17 1 0 5.724887 0.869360 -1.102014 18 1 0 5.859223 0.786048 0.680921 19 1 0 3.931364 1.903047 -0.018664 20 1 0 1.605928 2.643560 0.190877 21 1 0 0.205869 -2.732990 0.028021 22 1 0 -2.124850 -1.968485 0.233691 23 6 0 -3.923135 0.046198 -0.640153 24 8 0 -3.961724 0.891090 -1.698978 25 1 0 -4.486030 0.437517 -2.386352 26 8 0 -4.489325 -1.026079 -0.643318 27 6 0 -3.660110 0.170044 1.854809 28 1 0 -3.049107 0.572771 2.668398 29 1 0 -4.684978 0.539048 1.972414 30 1 0 -3.684318 -0.919302 1.941736 31 1 0 -3.093920 1.689677 0.417558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4426774 0.1956410 0.1889579 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.3024887313 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001738 0.000054 0.000071 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=819194753. 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. SCF Done: E(RB3LYP) = -767.610567871 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0094 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 0.000002047 -0.000150427 0.000019990 2 6 -0.000053559 0.000013698 -0.000036591 3 6 -0.000036123 0.000039291 -0.000008237 4 6 -0.000001470 -0.000003249 0.000006603 5 6 0.000012817 -0.000019072 -0.000011393 6 6 0.000003221 0.000006169 -0.000032863 7 6 -0.000006891 0.000008991 0.000026925 8 1 0.000007407 0.000005802 -0.000003131 9 6 -0.000009104 -0.000000521 0.000010239 10 6 -0.000011160 -0.000011423 -0.000015154 11 6 0.000018939 0.000038961 -0.000000860 12 6 -0.000005145 -0.000011159 0.000013085 13 1 -0.000000300 -0.000004166 -0.000000867 14 8 -0.000011249 -0.000017235 -0.000003807 15 6 -0.000002237 0.000009192 0.000007698 16 1 0.000000934 -0.000006547 -0.000000397 17 1 0.000005168 -0.000007065 0.000013161 18 1 -0.000000444 -0.000004312 -0.000007353 19 1 0.000002774 -0.000008303 -0.000008811 20 1 0.000002633 0.000004527 0.000000429 21 1 0.000001619 -0.000004318 -0.000002426 22 1 0.000035450 -0.000015879 -0.000037515 23 6 -0.000028444 0.000113398 0.000087212 24 8 0.000033922 0.000003808 0.000000339 25 1 0.000002153 0.000016376 0.000017143 26 8 0.000038488 -0.000053679 -0.000000841 27 6 0.000012546 -0.000001629 0.000006871 28 1 0.000027871 -0.000013768 0.000045366 29 1 -0.000063342 -0.000002373 0.000017483 30 1 0.000011488 0.000043507 -0.000044525 31 1 0.000009993 0.000031407 -0.000057774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150427 RMS 0.000029958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109635 RMS 0.000025185 Search for a local minimum. Step number 23 out of a maximum of 167 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 17 19 20 21 22 23 DE= -1.97D-06 DEPred=-9.42D-07 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 4.4937D+00 4.3114D-02 Trust test= 2.09D+00 RLast= 1.44D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00138 0.00372 0.00376 0.00867 0.01315 Eigenvalues --- 0.01511 0.01708 0.01727 0.01763 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01769 0.01804 0.01828 0.01878 0.02100 Eigenvalues --- 0.02386 0.04634 0.05765 0.06755 0.07789 Eigenvalues --- 0.09168 0.09461 0.09612 0.10265 0.14028 Eigenvalues --- 0.15289 0.15417 0.15921 0.15987 0.15999 Eigenvalues --- 0.16001 0.16014 0.16031 0.16067 0.16116 Eigenvalues --- 0.16495 0.16715 0.17222 0.17988 0.21302 Eigenvalues --- 0.22325 0.22619 0.23419 0.23676 0.23941 Eigenvalues --- 0.24451 0.24836 0.25234 0.26698 0.28522 Eigenvalues --- 0.29815 0.31804 0.32393 0.32996 0.34590 Eigenvalues --- 0.34753 0.34777 0.34801 0.34811 0.34813 Eigenvalues --- 0.34813 0.34814 0.34856 0.34929 0.34973 Eigenvalues --- 0.35138 0.35390 0.36660 0.37794 0.38768 Eigenvalues --- 0.38991 0.40423 0.41316 0.41725 0.41744 Eigenvalues --- 0.41750 0.41966 0.41996 0.44010 0.47871 Eigenvalues --- 0.62370 0.75324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.90783284D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40126 -0.29597 -0.08664 -0.02081 0.00217 Iteration 1 RMS(Cart)= 0.00145257 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88567 -0.00009 -0.00004 -0.00018 -0.00022 2.88545 R2 2.87864 0.00004 0.00006 0.00019 0.00025 2.87889 R3 2.90796 -0.00002 0.00011 0.00028 0.00039 2.90834 R4 2.06883 0.00002 0.00000 0.00010 0.00010 2.06893 R5 2.69286 -0.00003 -0.00008 0.00000 -0.00008 2.69277 R6 2.60445 -0.00001 0.00003 -0.00004 -0.00001 2.60444 R7 2.59588 -0.00001 0.00000 -0.00002 -0.00002 2.59586 R8 2.05276 0.00005 -0.00003 0.00007 0.00004 2.05280 R9 2.69064 -0.00001 0.00001 -0.00001 0.00000 2.69065 R10 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R11 2.70865 0.00002 0.00003 0.00001 0.00004 2.70869 R12 2.67023 0.00000 -0.00002 -0.00001 -0.00003 2.67020 R13 2.68494 -0.00002 0.00002 -0.00002 -0.00001 2.68493 R14 2.67707 0.00000 -0.00001 -0.00001 -0.00002 2.67705 R15 2.05686 0.00000 -0.00001 -0.00001 -0.00002 2.05684 R16 2.60514 -0.00001 0.00000 0.00000 0.00000 2.60514 R17 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R18 2.68281 0.00002 -0.00001 -0.00003 -0.00005 2.68276 R19 2.04842 -0.00001 0.00001 -0.00001 0.00000 2.04842 R20 2.61517 0.00000 0.00000 -0.00003 -0.00002 2.61514 R21 2.58267 0.00001 -0.00007 0.00001 -0.00006 2.58261 R22 2.05248 0.00000 0.00000 0.00000 0.00000 2.05247 R23 2.68009 0.00000 -0.00002 0.00002 0.00000 2.68009 R24 2.06293 0.00000 0.00000 -0.00001 0.00000 2.06293 R25 2.07525 -0.00001 0.00001 -0.00002 -0.00001 2.07523 R26 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 R27 2.56087 0.00000 -0.00009 0.00008 -0.00001 2.56086 R28 2.29145 0.00005 0.00003 0.00000 0.00003 2.29148 R29 1.84489 0.00000 0.00000 -0.00001 -0.00002 1.84487 R30 2.06788 0.00001 0.00003 0.00001 0.00004 2.06792 R31 2.07039 -0.00002 -0.00003 -0.00008 -0.00011 2.07028 R32 2.06562 -0.00002 0.00001 0.00000 0.00001 2.06563 A1 1.91129 -0.00011 -0.00023 -0.00043 -0.00066 1.91063 A2 1.96022 0.00002 0.00056 0.00026 0.00081 1.96104 A3 1.88181 0.00002 0.00013 0.00023 0.00036 1.88217 A4 1.92382 0.00006 0.00018 -0.00002 0.00015 1.92398 A5 1.87164 0.00002 -0.00060 -0.00011 -0.00070 1.87094 A6 1.91250 -0.00002 -0.00009 0.00006 -0.00003 1.91247 A7 2.10072 -0.00011 0.00005 -0.00023 -0.00019 2.10053 A8 2.10757 0.00008 -0.00014 0.00018 0.00004 2.10761 A9 2.07465 0.00003 0.00008 0.00006 0.00015 2.07479 A10 2.11240 0.00000 -0.00006 0.00002 -0.00005 2.11236 A11 2.07739 -0.00001 0.00002 -0.00007 -0.00006 2.07733 A12 2.09330 0.00001 0.00004 0.00006 0.00010 2.09340 A13 2.11394 -0.00001 0.00004 -0.00007 -0.00003 2.11391 A14 2.09653 0.00000 0.00000 0.00005 0.00004 2.09657 A15 2.07271 0.00001 -0.00004 0.00003 -0.00001 2.07270 A16 2.06188 0.00001 0.00000 0.00004 0.00004 2.06192 A17 2.13732 0.00000 0.00000 -0.00005 -0.00005 2.13727 A18 2.08398 0.00000 0.00001 0.00000 0.00001 2.08399 A19 2.08101 0.00000 -0.00002 0.00002 0.00000 2.08101 A20 2.06443 0.00000 -0.00001 0.00001 0.00000 2.06443 A21 2.13775 0.00000 0.00003 -0.00003 0.00000 2.13775 A22 2.12244 -0.00002 -0.00004 -0.00007 -0.00011 2.12233 A23 2.09405 0.00001 0.00003 0.00001 0.00004 2.09409 A24 2.06669 0.00002 0.00001 0.00006 0.00007 2.06676 A25 2.12152 0.00000 0.00000 -0.00002 -0.00002 2.12150 A26 2.07514 0.00000 0.00002 0.00003 0.00005 2.07520 A27 2.08652 0.00000 -0.00002 -0.00001 -0.00003 2.08649 A28 2.09264 0.00000 0.00001 -0.00001 0.00000 2.09264 A29 2.08648 -0.00001 -0.00001 -0.00002 -0.00003 2.08645 A30 2.10407 0.00000 0.00000 0.00003 0.00003 2.10409 A31 2.09402 0.00000 0.00000 0.00005 0.00004 2.09406 A32 2.15920 0.00002 0.00001 0.00001 0.00002 2.15921 A33 2.02997 -0.00002 -0.00001 -0.00005 -0.00006 2.02991 A34 2.10979 0.00000 0.00000 -0.00003 -0.00004 2.10975 A35 2.09949 0.00000 0.00003 0.00001 0.00004 2.09953 A36 2.07391 0.00000 -0.00002 0.00002 -0.00001 2.07390 A37 2.07261 0.00005 -0.00006 -0.00006 -0.00012 2.07248 A38 1.84644 -0.00001 -0.00001 -0.00007 -0.00008 1.84637 A39 1.95085 0.00001 0.00000 -0.00001 -0.00001 1.95084 A40 1.95084 -0.00001 0.00004 -0.00003 0.00001 1.95084 A41 1.90432 0.00000 0.00000 0.00002 0.00002 1.90434 A42 1.90448 0.00000 -0.00002 0.00003 0.00001 1.90449 A43 1.90533 0.00000 -0.00001 0.00006 0.00005 1.90537 A44 1.95381 0.00007 0.00028 -0.00004 0.00024 1.95404 A45 2.19266 -0.00008 -0.00021 0.00008 -0.00013 2.19253 A46 2.13648 0.00002 -0.00009 -0.00003 -0.00012 2.13636 A47 1.85017 0.00002 -0.00034 0.00010 -0.00023 1.84994 A48 1.91837 0.00001 0.00002 0.00014 0.00016 1.91853 A49 1.93610 0.00000 -0.00004 -0.00001 -0.00005 1.93605 A50 1.93450 -0.00003 0.00002 -0.00010 -0.00007 1.93442 A51 1.89500 0.00000 0.00026 0.00013 0.00038 1.89538 A52 1.89654 0.00001 -0.00038 -0.00026 -0.00064 1.89590 A53 1.88221 0.00001 0.00013 0.00010 0.00022 1.88243 D1 -0.98431 -0.00001 0.00007 -0.00047 -0.00040 -0.98472 D2 2.18177 -0.00002 0.00040 -0.00096 -0.00057 2.18120 D3 1.15915 0.00001 0.00051 -0.00063 -0.00012 1.15903 D4 -1.95795 0.00000 0.00084 -0.00113 -0.00028 -1.95823 D5 -3.01528 0.00002 0.00083 -0.00025 0.00059 -3.01470 D6 0.15080 0.00001 0.00116 -0.00074 0.00042 0.15122 D7 -1.56843 0.00002 0.00277 0.00065 0.00342 -1.56501 D8 1.54982 0.00001 0.00206 0.00078 0.00284 1.55266 D9 2.54982 0.00003 0.00210 0.00064 0.00274 2.55256 D10 -0.61512 0.00001 0.00140 0.00076 0.00216 -0.61296 D11 0.46897 0.00000 0.00246 0.00064 0.00311 0.47207 D12 -2.69597 -0.00001 0.00176 0.00077 0.00253 -2.69344 D13 1.00963 0.00000 -0.00051 -0.00233 -0.00283 1.00680 D14 3.10554 0.00000 -0.00020 -0.00208 -0.00228 3.10326 D15 -1.08718 0.00000 -0.00006 -0.00203 -0.00209 -1.08926 D16 -3.13717 -0.00008 -0.00028 -0.00272 -0.00300 -3.14017 D17 -1.04126 -0.00008 0.00002 -0.00247 -0.00245 -1.04371 D18 1.04921 -0.00008 0.00017 -0.00242 -0.00225 1.04695 D19 -1.08135 -0.00004 -0.00096 -0.00283 -0.00379 -1.08514 D20 1.01456 -0.00003 -0.00066 -0.00258 -0.00324 1.01132 D21 3.10502 -0.00003 -0.00051 -0.00253 -0.00304 3.10198 D22 -3.10939 0.00000 0.00021 -0.00023 -0.00002 -3.10940 D23 0.04728 -0.00001 0.00039 -0.00052 -0.00013 0.04714 D24 0.00817 0.00001 -0.00012 0.00026 0.00014 0.00831 D25 -3.11835 0.00000 0.00006 -0.00004 0.00003 -3.11832 D26 3.10685 0.00000 -0.00019 0.00036 0.00017 3.10702 D27 -0.03068 0.00000 -0.00011 0.00026 0.00015 -0.03052 D28 -0.01061 0.00000 0.00014 -0.00012 0.00001 -0.01060 D29 3.13505 -0.00001 0.00021 -0.00022 0.00000 3.13504 D30 -0.00002 0.00000 0.00008 -0.00021 -0.00013 -0.00015 D31 -3.13812 0.00000 0.00001 -0.00012 -0.00011 -3.13824 D32 3.12637 0.00000 -0.00011 0.00009 -0.00002 3.12635 D33 -0.01173 0.00000 -0.00017 0.00018 0.00000 -0.01173 D34 -0.00560 0.00000 -0.00005 0.00002 -0.00003 -0.00563 D35 3.13908 0.00000 -0.00008 0.00021 0.00014 3.13922 D36 3.13255 0.00000 0.00001 -0.00006 -0.00005 3.13250 D37 -0.00596 0.00000 -0.00001 0.00013 0.00012 -0.00584 D38 0.00320 0.00000 0.00007 0.00011 0.00018 0.00338 D39 -3.13791 0.00000 0.00005 -0.00006 -0.00001 -3.13792 D40 -3.14139 0.00000 0.00009 -0.00007 0.00002 -3.14137 D41 0.00069 0.00000 0.00008 -0.00025 -0.00017 0.00052 D42 3.13848 0.00000 0.00001 -0.00022 -0.00021 3.13827 D43 -0.00249 0.00000 0.00001 -0.00022 -0.00022 -0.00270 D44 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 D45 -3.14095 0.00000 -0.00002 -0.00003 -0.00005 -3.14100 D46 0.00499 0.00000 -0.00012 -0.00006 -0.00018 0.00481 D47 -3.14061 0.00000 -0.00019 0.00003 -0.00016 -3.14077 D48 -3.13711 0.00000 -0.00010 0.00012 0.00002 -3.13709 D49 0.00048 0.00000 -0.00017 0.00021 0.00004 0.00052 D50 -0.00088 0.00000 -0.00006 0.00009 0.00003 -0.00085 D51 3.14093 0.00000 0.00002 0.00024 0.00026 3.14119 D52 3.14121 0.00000 -0.00008 -0.00009 -0.00017 3.14104 D53 -0.00016 0.00000 0.00001 0.00006 0.00006 -0.00010 D54 0.00036 0.00000 -0.00002 0.00033 0.00031 0.00068 D55 -3.14158 0.00001 0.00000 0.00046 0.00046 -3.14112 D56 -3.14145 0.00000 -0.00010 0.00019 0.00009 -3.14137 D57 -0.00022 0.00000 -0.00008 0.00031 0.00023 0.00002 D58 0.00037 -0.00001 0.00008 -0.00060 -0.00053 -0.00015 D59 3.14111 0.00001 -0.00002 0.00092 0.00090 -3.14118 D60 -3.14086 -0.00001 0.00006 -0.00073 -0.00068 -3.14154 D61 -0.00012 0.00001 -0.00004 0.00079 0.00075 0.00062 D62 -0.00056 0.00001 -0.00006 0.00045 0.00039 -0.00017 D63 3.14042 0.00001 -0.00006 0.00045 0.00039 3.14082 D64 -3.14136 -0.00001 0.00003 -0.00097 -0.00093 3.14090 D65 -0.00038 -0.00001 0.00004 -0.00096 -0.00092 -0.00130 D66 -0.00028 -0.00002 0.00064 -0.00104 -0.00040 -0.00068 D67 3.14049 0.00000 0.00054 0.00043 0.00098 3.14146 D68 3.14140 -0.00001 0.00084 -0.00155 -0.00071 3.14070 D69 -1.07107 -0.00001 0.00083 -0.00157 -0.00073 -1.07180 D70 1.07051 -0.00001 0.00085 -0.00152 -0.00068 1.06983 D71 3.09419 -0.00002 -0.00042 -0.00022 -0.00064 3.09355 D72 -0.02493 -0.00001 0.00026 -0.00035 -0.00009 -0.02501 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009923 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-7.976771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004621 -0.414885 0.032554 2 6 0 -0.030484 -0.337767 1.557302 3 6 0 1.148726 -0.603620 2.311810 4 6 0 1.132153 -0.575013 3.685082 5 6 0 -0.062706 -0.278843 4.400542 6 6 0 -1.250845 -0.003337 3.647556 7 6 0 -1.196714 -0.039059 2.228232 8 1 0 -2.106519 0.173007 1.669695 9 6 0 -2.440330 0.296165 4.356265 10 6 0 -2.471248 0.324935 5.734199 11 6 0 -1.291223 0.050949 6.474400 12 6 0 -0.112520 -0.244575 5.812257 13 1 0 0.779229 -0.450470 6.397111 14 8 0 -1.233575 0.057620 7.839827 15 6 0 -2.412161 0.354320 8.570793 16 1 0 -2.129874 0.300857 9.623962 17 1 0 -2.785725 1.362995 8.349455 18 1 0 -3.208181 -0.376211 8.374244 19 1 0 -3.399547 0.557536 6.243281 20 1 0 -3.347613 0.507162 3.794936 21 1 0 2.041402 -0.777129 4.246163 22 1 0 2.074310 -0.817803 1.785074 23 6 0 1.069124 0.522554 -0.505180 24 8 0 0.585073 1.766592 -0.738601 25 1 0 1.346952 2.300537 -1.034466 26 8 0 2.231991 0.232551 -0.689668 27 6 0 0.235204 -1.847090 -0.477235 28 1 0 -0.539427 -2.515613 -0.089283 29 1 0 0.210673 -1.882039 -1.571946 30 1 0 1.210863 -2.217299 -0.151868 31 1 0 -0.968025 -0.050066 -0.338136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526916 0.000000 3 C 2.561414 1.424955 0.000000 4 C 3.828689 2.436280 1.373669 0.000000 5 C 4.370492 2.844033 2.436359 1.423829 0.000000 6 C 3.845866 2.443416 2.811137 2.450898 1.433376 7 C 2.526526 1.378210 2.413877 2.798800 2.462195 8 H 2.728337 2.140898 3.407651 3.887200 3.440766 9 C 5.013257 3.747455 4.227379 3.737924 2.446568 10 C 6.256224 4.882926 5.067462 4.241850 2.818557 11 C 6.585570 5.091013 4.869185 3.747649 2.432880 12 C 5.783219 4.256766 3.738018 2.486619 1.413009 13 H 6.412743 4.908369 4.104834 2.737730 2.173613 14 O 7.917519 6.408890 6.055705 4.822738 3.648674 15 C 8.904463 7.439114 7.264463 6.107045 4.828233 16 H 9.850081 8.359801 8.064419 6.832150 5.647420 17 H 8.947974 7.524445 7.469982 6.392341 5.069949 18 H 8.935775 7.521298 7.469099 6.392672 5.068905 19 H 7.144527 5.840424 6.123033 5.325726 3.902529 20 H 5.116765 4.089529 4.863184 4.609932 3.431498 21 H 4.698078 3.422825 2.137451 1.087381 2.167808 22 H 2.748749 2.170823 1.086293 2.134628 3.420232 23 C 1.523443 2.490607 3.034804 4.332080 5.097979 24 O 2.387731 3.174651 3.903923 5.035015 5.569041 25 H 3.215400 3.946548 4.435198 5.530737 6.178968 26 O 2.437870 3.239279 3.298714 4.582601 5.606906 27 C 1.539029 2.547153 3.187399 4.443825 5.132334 28 H 2.171156 2.777279 3.502974 4.561353 5.038743 29 H 2.184791 3.497874 4.194980 5.494887 6.189958 30 H 2.181767 2.827516 2.945765 4.174384 5.109209 31 H 1.094829 2.134114 3.436462 4.568654 4.829805 6 7 8 9 10 6 C 0.000000 7 C 1.420805 0.000000 8 H 2.162224 1.088431 0.000000 9 C 1.416632 2.487465 2.710029 0.000000 10 C 2.439514 3.748164 4.083664 1.378581 0.000000 11 C 2.827654 4.248173 4.874916 2.422204 1.419656 12 C 2.457623 3.750060 4.616409 2.798395 2.427763 13 H 3.446908 4.631755 5.573574 3.884337 3.406802 14 O 4.192750 5.612549 6.232647 3.694370 2.457023 15 C 5.070980 6.469941 6.910243 4.215023 2.837361 16 H 6.048360 7.462114 7.955329 5.276839 3.904788 17 H 5.131333 6.477660 6.818841 4.147649 2.831259 18 H 5.129501 6.475579 6.816618 4.145580 2.829224 19 H 3.416035 4.618335 4.768383 2.132895 1.083978 20 H 2.163046 2.716484 2.483671 1.087553 2.135876 21 H 3.434527 3.886154 4.974556 4.609773 4.877787 22 H 3.897287 3.391523 4.298180 5.313560 6.128910 23 C 4.785816 3.594575 3.864838 6.000097 7.176569 24 O 5.073620 3.903490 3.947667 6.105152 7.301823 25 H 5.829040 4.752803 4.874969 6.886290 8.018508 26 O 5.567521 4.510424 4.938907 6.877214 7.962101 27 C 4.756223 3.555125 3.764806 5.925769 7.115088 28 H 4.558685 3.454884 3.574697 5.593069 6.761183 29 H 5.736615 4.451816 4.483395 6.849531 8.089696 30 H 5.039568 4.025671 4.476235 6.322339 7.393691 31 H 3.995987 2.576561 2.318904 4.932034 6.266862 11 12 13 14 15 11 C 0.000000 12 C 1.383874 0.000000 13 H 2.131704 1.086122 0.000000 14 O 1.366660 2.336477 2.528035 0.000000 15 C 2.396539 3.640954 3.944306 1.418241 0.000000 16 H 3.268873 4.346988 4.409075 2.011381 1.091654 17 H 2.733282 4.020905 4.450753 2.091147 1.098165 18 H 2.732508 4.020475 4.451292 2.091143 1.098159 19 H 2.180614 3.410823 4.301384 2.736843 2.536442 20 H 3.408284 3.885939 4.971840 4.586109 4.869008 21 H 4.093549 2.715814 2.515226 4.933224 6.310058 22 H 5.837064 4.618336 4.804483 6.954747 8.218776 23 C 7.382966 6.472618 6.976563 8.669356 9.722188 24 O 7.647961 6.888046 7.474720 8.934064 9.881434 25 H 8.270651 7.448843 7.944727 9.510145 10.496651 26 O 7.985604 6.928160 7.266324 9.208313 10.360459 27 C 7.365986 6.499744 7.035846 8.657872 9.680989 28 H 7.087621 6.337826 6.933756 8.365056 9.313461 29 H 8.410459 7.570482 8.116558 9.717489 10.712409 30 H 7.437258 6.419795 6.796846 8.661277 9.788990 31 H 6.820946 6.212653 6.969704 8.182982 9.034272 16 17 18 19 20 16 H 0.000000 17 H 1.783997 0.000000 18 H 1.784086 1.789950 0.000000 19 H 3.620353 2.336987 2.334417 0.000000 20 H 5.958439 4.668170 4.665817 2.449415 0.000000 21 H 6.890741 6.687174 6.690284 5.947583 5.558282 22 H 8.965196 8.453811 8.456765 7.192377 5.932312 23 C 10.624606 9.693852 9.896832 8.093947 6.164316 24 O 10.812124 9.701440 10.100709 8.129311 6.132303 25 H 11.388113 10.296406 10.790645 8.861879 6.969810 26 O 11.198280 10.400053 10.588699 8.937875 7.163732 27 C 10.594406 9.866159 9.610882 8.009930 6.052315 28 H 10.237634 9.555195 9.128558 7.597757 5.666589 29 H 11.644378 10.860149 10.624630 8.947793 6.868267 30 H 10.633366 10.053044 9.778145 8.357842 6.616619 31 H 10.035758 8.987492 9.001679 7.042481 4.801585 21 22 23 24 25 21 H 0.000000 22 H 2.461646 0.000000 23 C 5.020932 2.837643 0.000000 24 O 5.782671 3.907155 1.355146 0.000000 25 H 6.151368 4.266485 1.875781 0.976264 0.000000 26 O 5.041647 2.693038 1.212599 2.251225 2.275685 27 C 5.168913 3.091889 2.512253 3.639975 4.330046 28 H 5.336582 3.636948 3.462783 4.474751 5.258050 29 H 6.198612 3.984384 2.767127 3.761270 4.367374 30 H 4.701762 2.540840 2.766173 4.075200 4.605251 31 H 5.531824 3.788568 2.122681 2.423373 3.371844 26 27 28 29 30 26 O 0.000000 27 C 2.890881 0.000000 28 H 3.948876 1.094295 0.000000 29 H 3.055427 1.095544 1.778301 0.000000 30 H 2.708080 1.093082 1.776633 1.769011 0.000000 31 H 3.231648 2.167118 2.514865 2.503545 3.078822 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074092 0.598303 0.498203 2 6 0 -1.627295 0.143082 0.322060 3 6 0 -1.315574 -1.244002 0.225498 4 6 0 -0.015518 -1.670843 0.104552 5 6 0 1.063655 -0.742631 0.071415 6 6 0 0.756533 0.654597 0.160825 7 6 0 -0.599607 1.060549 0.282369 8 1 0 -0.817750 2.124844 0.348490 9 6 0 1.827610 1.581017 0.123589 10 6 0 3.136860 1.165714 0.005796 11 6 0 3.434675 -0.219567 -0.082112 12 6 0 2.411156 -1.150393 -0.049283 13 1 0 2.660248 -2.205289 -0.118641 14 8 0 4.702116 -0.716972 -0.200186 15 6 0 5.790468 0.191536 -0.239067 16 1 0 6.687451 -0.423380 -0.333988 17 1 0 5.725588 0.868296 -1.101478 18 1 0 5.857823 0.786196 0.681692 19 1 0 3.931261 1.902815 -0.019041 20 1 0 1.605973 2.643655 0.190298 21 1 0 0.205394 -2.732848 0.028793 22 1 0 -2.125360 -1.968017 0.234513 23 6 0 -3.922343 0.046290 -0.640494 24 8 0 -3.957286 0.889182 -1.701029 25 1 0 -4.480868 0.434950 -2.388507 26 8 0 -4.490388 -1.025025 -0.642904 27 6 0 -3.661292 0.170799 1.855055 28 1 0 -3.049181 0.571076 2.669046 29 1 0 -4.685247 0.542117 1.972766 30 1 0 -3.687819 -0.918551 1.941326 31 1 0 -3.094469 1.689944 0.417240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4424734 0.1956762 0.1890060 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.3396130015 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000066 0.000038 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=819194753. 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. SCF Done: E(RB3LYP) = -767.610568984 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0094 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 0.000021453 -0.000073680 -0.000183058 2 6 -0.000096413 -0.000042883 -0.000061179 3 6 -0.000023574 0.000020062 0.000004661 4 6 -0.000001313 -0.000005865 0.000012424 5 6 0.000024378 0.000016650 -0.000020285 6 6 0.000005709 -0.000002339 -0.000035863 7 6 0.000013359 0.000005411 0.000053343 8 1 0.000004888 0.000006736 -0.000005564 9 6 -0.000009959 -0.000005610 0.000019176 10 6 -0.000019544 0.000018081 -0.000025427 11 6 0.000005351 -0.000103970 0.000001866 12 6 -0.000001260 0.000022431 0.000001572 13 1 0.000000075 -0.000009145 -0.000002322 14 8 -0.000022437 0.000029018 0.000009188 15 6 0.000014920 0.000010295 0.000029986 16 1 -0.000006671 -0.000001765 0.000004593 17 1 -0.000001892 -0.000004909 0.000010260 18 1 0.000001286 -0.000004120 -0.000005756 19 1 0.000008091 0.000005712 -0.000007940 20 1 0.000004153 0.000004252 -0.000004934 21 1 0.000002837 -0.000002431 -0.000002996 22 1 0.000029900 -0.000016639 -0.000021872 23 6 0.000030282 0.000035116 0.000105951 24 8 0.000009848 -0.000025831 0.000001759 25 1 -0.000003465 0.000030335 0.000007816 26 8 0.000034657 -0.000047152 -0.000014883 27 6 0.000028490 0.000070749 0.000195653 28 1 -0.000016099 0.000025400 -0.000002024 29 1 -0.000060576 -0.000009733 -0.000001896 30 1 0.000035272 0.000071108 -0.000069226 31 1 -0.000011746 -0.000015283 0.000006979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195653 RMS 0.000041267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179578 RMS 0.000026620 Search for a local minimum. Step number 24 out of a maximum of 167 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 17 19 20 21 22 23 24 DE= -1.11D-06 DEPred=-7.98D-07 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 4.4937D+00 3.4445D-02 Trust test= 1.40D+00 RLast= 1.15D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00132 0.00361 0.00379 0.00480 0.01299 Eigenvalues --- 0.01494 0.01722 0.01742 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01768 Eigenvalues --- 0.01780 0.01800 0.01848 0.01957 0.02283 Eigenvalues --- 0.02389 0.04581 0.05734 0.06711 0.08390 Eigenvalues --- 0.09460 0.09612 0.10050 0.10266 0.14034 Eigenvalues --- 0.15406 0.15604 0.15954 0.15991 0.16000 Eigenvalues --- 0.16001 0.16018 0.16039 0.16068 0.16153 Eigenvalues --- 0.16495 0.16740 0.17130 0.18623 0.21133 Eigenvalues --- 0.22314 0.22618 0.23437 0.23689 0.24000 Eigenvalues --- 0.24481 0.24813 0.25368 0.26580 0.27974 Eigenvalues --- 0.29880 0.32092 0.32395 0.33226 0.34636 Eigenvalues --- 0.34754 0.34774 0.34801 0.34811 0.34813 Eigenvalues --- 0.34813 0.34816 0.34857 0.34925 0.34952 Eigenvalues --- 0.35046 0.35307 0.36635 0.37815 0.38793 Eigenvalues --- 0.39059 0.40514 0.41278 0.41699 0.41742 Eigenvalues --- 0.41757 0.41866 0.41985 0.43708 0.48373 Eigenvalues --- 0.65781 0.75196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.46107204D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41945 -0.06283 -0.47799 0.12283 -0.00146 Iteration 1 RMS(Cart)= 0.00165893 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88545 -0.00005 -0.00010 -0.00001 -0.00011 2.88534 R2 2.87889 0.00000 0.00016 0.00016 0.00031 2.87920 R3 2.90834 -0.00018 0.00025 -0.00012 0.00014 2.90848 R4 2.06893 0.00000 0.00007 0.00000 0.00007 2.06900 R5 2.69277 0.00000 -0.00005 -0.00001 -0.00006 2.69272 R6 2.60444 0.00000 -0.00007 0.00011 0.00004 2.60448 R7 2.59586 0.00000 -0.00001 0.00002 0.00000 2.59586 R8 2.05280 0.00004 0.00005 0.00000 0.00006 2.05285 R9 2.69065 -0.00001 0.00001 -0.00004 -0.00003 2.69062 R10 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R11 2.70869 0.00001 0.00002 0.00001 0.00002 2.70871 R12 2.67020 0.00002 -0.00002 0.00004 0.00002 2.67022 R13 2.68493 -0.00002 -0.00001 -0.00003 -0.00004 2.68490 R14 2.67705 0.00001 -0.00002 0.00004 0.00002 2.67707 R15 2.05684 0.00000 -0.00001 -0.00001 -0.00003 2.05681 R16 2.60514 0.00000 -0.00001 0.00000 -0.00001 2.60513 R17 2.05518 0.00000 -0.00001 0.00000 -0.00001 2.05517 R18 2.68276 0.00003 -0.00002 -0.00001 -0.00002 2.68274 R19 2.04842 -0.00001 -0.00002 0.00002 0.00000 2.04842 R20 2.61514 0.00002 -0.00001 -0.00001 -0.00002 2.61513 R21 2.58261 0.00005 0.00004 -0.00007 -0.00003 2.58259 R22 2.05247 0.00000 -0.00001 0.00000 -0.00001 2.05247 R23 2.68009 0.00001 0.00007 -0.00006 0.00001 2.68010 R24 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R25 2.07523 0.00000 -0.00001 0.00000 -0.00001 2.07522 R26 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07521 R27 2.56086 0.00000 -0.00004 -0.00002 -0.00007 2.56079 R28 2.29148 0.00005 0.00004 -0.00002 0.00002 2.29150 R29 1.84487 0.00001 -0.00006 0.00004 -0.00002 1.84486 R30 2.06792 0.00000 0.00002 0.00000 0.00002 2.06794 R31 2.07028 0.00000 -0.00008 0.00001 -0.00006 2.07021 R32 2.06563 -0.00001 0.00000 0.00000 0.00000 2.06563 A1 1.91063 -0.00003 -0.00049 0.00000 -0.00049 1.91014 A2 1.96104 -0.00005 0.00052 -0.00013 0.00039 1.96142 A3 1.88217 0.00001 0.00018 0.00009 0.00027 1.88244 A4 1.92398 0.00003 0.00000 -0.00002 -0.00002 1.92396 A5 1.87094 0.00004 -0.00027 -0.00008 -0.00035 1.87059 A6 1.91247 0.00001 0.00003 0.00014 0.00017 1.91263 A7 2.10053 -0.00008 -0.00019 0.00008 -0.00011 2.10042 A8 2.10761 0.00009 0.00008 0.00001 0.00010 2.10771 A9 2.07479 -0.00001 0.00010 -0.00008 0.00002 2.07481 A10 2.11236 0.00001 -0.00002 0.00003 0.00001 2.11237 A11 2.07733 -0.00001 -0.00007 0.00003 -0.00004 2.07729 A12 2.09340 0.00000 0.00009 -0.00006 0.00003 2.09343 A13 2.11391 -0.00001 -0.00004 0.00002 -0.00002 2.11388 A14 2.09657 0.00000 0.00004 -0.00004 0.00000 2.09658 A15 2.07270 0.00001 0.00000 0.00002 0.00002 2.07272 A16 2.06192 0.00000 0.00002 -0.00001 0.00002 2.06194 A17 2.13727 0.00000 -0.00002 0.00001 -0.00002 2.13725 A18 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A19 2.08101 0.00001 0.00001 -0.00001 0.00001 2.08101 A20 2.06443 0.00000 0.00001 -0.00002 -0.00001 2.06442 A21 2.13775 0.00000 -0.00002 0.00002 0.00001 2.13775 A22 2.12233 0.00000 -0.00008 0.00004 -0.00003 2.12230 A23 2.09409 -0.00001 0.00004 -0.00005 -0.00001 2.09408 A24 2.06676 0.00001 0.00004 0.00001 0.00005 2.06681 A25 2.12150 0.00001 -0.00001 0.00002 0.00000 2.12150 A26 2.07520 -0.00001 0.00004 -0.00003 0.00001 2.07521 A27 2.08649 0.00000 -0.00002 0.00001 -0.00001 2.08648 A28 2.09264 0.00000 0.00001 -0.00001 0.00000 2.09264 A29 2.08645 -0.00001 -0.00005 0.00004 -0.00001 2.08645 A30 2.10409 0.00000 0.00004 -0.00003 0.00001 2.10410 A31 2.09406 -0.00002 0.00001 0.00002 0.00003 2.09409 A32 2.15921 0.00003 0.00007 -0.00008 -0.00001 2.15921 A33 2.02991 -0.00001 -0.00008 0.00006 -0.00002 2.02989 A34 2.10975 0.00001 -0.00001 0.00000 -0.00002 2.10973 A35 2.09953 -0.00001 0.00002 -0.00001 0.00001 2.09954 A36 2.07390 0.00000 0.00000 0.00001 0.00001 2.07391 A37 2.07248 0.00009 0.00006 -0.00010 -0.00004 2.07244 A38 1.84637 0.00001 -0.00001 -0.00002 -0.00004 1.84633 A39 1.95084 0.00001 0.00004 -0.00004 0.00000 1.95084 A40 1.95084 -0.00001 -0.00003 -0.00001 -0.00004 1.95080 A41 1.90434 -0.00001 0.00000 0.00003 0.00002 1.90436 A42 1.90449 0.00000 -0.00002 0.00003 0.00002 1.90450 A43 1.90537 0.00000 0.00003 0.00001 0.00004 1.90541 A44 1.95404 -0.00001 -0.00004 0.00005 0.00001 1.95405 A45 2.19253 -0.00003 0.00006 -0.00009 -0.00003 2.19250 A46 2.13636 0.00004 -0.00003 0.00004 0.00001 2.13636 A47 1.84994 0.00005 -0.00020 0.00015 -0.00005 1.84989 A48 1.91853 -0.00002 0.00013 0.00003 0.00017 1.91870 A49 1.93605 0.00000 0.00001 -0.00001 0.00000 1.93605 A50 1.93442 -0.00004 -0.00005 -0.00012 -0.00017 1.93425 A51 1.89538 -0.00001 0.00021 -0.00006 0.00015 1.89552 A52 1.89590 0.00006 -0.00041 0.00014 -0.00027 1.89562 A53 1.88243 0.00001 0.00011 0.00003 0.00014 1.88257 D1 -0.98472 0.00002 -0.00009 -0.00010 -0.00019 -0.98491 D2 2.18120 0.00001 -0.00002 -0.00059 -0.00060 2.18060 D3 1.15903 0.00000 -0.00009 -0.00021 -0.00029 1.15874 D4 -1.95823 0.00000 -0.00001 -0.00069 -0.00071 -1.95894 D5 -3.01470 -0.00001 0.00039 -0.00006 0.00033 -3.01436 D6 0.15122 -0.00002 0.00046 -0.00054 -0.00008 0.15114 D7 -1.56501 -0.00002 0.00306 -0.00098 0.00207 -1.56294 D8 1.55266 -0.00002 0.00279 -0.00107 0.00172 1.55438 D9 2.55256 0.00004 0.00274 -0.00081 0.00192 2.55448 D10 -0.61296 0.00005 0.00247 -0.00090 0.00157 -0.61139 D11 0.47207 -0.00001 0.00286 -0.00092 0.00194 0.47401 D12 -2.69344 0.00000 0.00260 -0.00101 0.00159 -2.69185 D13 1.00680 0.00000 -0.00135 -0.00286 -0.00420 1.00260 D14 3.10326 -0.00003 -0.00100 -0.00292 -0.00392 3.09934 D15 -1.08926 -0.00004 -0.00089 -0.00297 -0.00386 -1.09312 D16 -3.14017 -0.00005 -0.00162 -0.00295 -0.00457 3.13845 D17 -1.04371 -0.00007 -0.00127 -0.00302 -0.00428 -1.04799 D18 1.04695 -0.00009 -0.00116 -0.00307 -0.00423 1.04273 D19 -1.08514 0.00002 -0.00193 -0.00297 -0.00490 -1.09004 D20 1.01132 -0.00001 -0.00158 -0.00304 -0.00461 1.00670 D21 3.10198 -0.00002 -0.00147 -0.00309 -0.00456 3.09742 D22 -3.10940 -0.00001 0.00000 -0.00036 -0.00036 -3.10976 D23 0.04714 -0.00001 -0.00025 -0.00009 -0.00034 0.04680 D24 0.00831 0.00000 -0.00007 0.00012 0.00005 0.00836 D25 -3.11832 0.00000 -0.00032 0.00039 0.00007 -3.11826 D26 3.10702 0.00000 0.00017 0.00017 0.00034 3.10736 D27 -0.03052 0.00000 -0.00001 0.00032 0.00030 -0.03022 D28 -0.01060 0.00000 0.00025 -0.00032 -0.00007 -0.01066 D29 3.13504 0.00000 0.00006 -0.00016 -0.00010 3.13494 D30 -0.00015 0.00000 -0.00008 0.00007 -0.00001 -0.00016 D31 -3.13824 0.00000 -0.00006 0.00006 0.00000 -3.13823 D32 3.12635 0.00000 0.00018 -0.00020 -0.00002 3.12633 D33 -0.01173 0.00000 0.00020 -0.00021 -0.00002 -0.01175 D34 -0.00563 0.00000 0.00005 -0.00006 -0.00002 -0.00565 D35 3.13922 0.00000 0.00003 -0.00008 -0.00005 3.13917 D36 3.13250 0.00000 0.00003 -0.00005 -0.00002 3.13247 D37 -0.00584 0.00000 0.00001 -0.00006 -0.00005 -0.00589 D38 0.00338 0.00000 0.00012 -0.00013 0.00000 0.00338 D39 -3.13792 0.00000 0.00004 0.00005 0.00009 -3.13783 D40 -3.14137 0.00000 0.00014 -0.00011 0.00003 -3.14134 D41 0.00052 0.00000 0.00005 0.00006 0.00011 0.00063 D42 3.13827 0.00000 0.00005 -0.00001 0.00004 3.13832 D43 -0.00270 0.00000 -0.00001 0.00009 0.00008 -0.00262 D44 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 D45 -3.14100 0.00000 -0.00002 0.00008 0.00005 -3.14095 D46 0.00481 0.00000 -0.00028 0.00032 0.00004 0.00485 D47 -3.14077 0.00000 -0.00009 0.00017 0.00008 -3.14069 D48 -3.13709 0.00000 -0.00019 0.00014 -0.00005 -3.13713 D49 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D50 -0.00085 0.00000 -0.00006 0.00005 -0.00001 -0.00086 D51 3.14119 -0.00001 0.00008 -0.00030 -0.00022 3.14097 D52 3.14104 0.00000 -0.00014 0.00023 0.00008 3.14112 D53 -0.00010 0.00000 -0.00001 -0.00012 -0.00013 -0.00024 D54 0.00068 -0.00001 -0.00003 -0.00019 -0.00022 0.00046 D55 -3.14112 -0.00001 0.00008 -0.00044 -0.00036 -3.14149 D56 -3.14137 0.00000 -0.00016 0.00016 -0.00001 -3.14137 D57 0.00002 0.00000 -0.00006 -0.00009 -0.00015 -0.00013 D58 -0.00015 0.00001 0.00011 0.00023 0.00035 0.00019 D59 -3.14118 -0.00002 0.00001 -0.00059 -0.00058 3.14143 D60 -3.14154 0.00001 0.00000 0.00049 0.00049 -3.14105 D61 0.00062 -0.00002 -0.00010 -0.00034 -0.00044 0.00019 D62 -0.00017 -0.00001 -0.00011 -0.00013 -0.00024 -0.00041 D63 3.14082 -0.00001 -0.00006 -0.00022 -0.00028 3.14054 D64 3.14090 0.00002 -0.00002 0.00064 0.00062 3.14152 D65 -0.00130 0.00002 0.00004 0.00054 0.00058 -0.00072 D66 -0.00068 0.00000 -0.00044 0.00029 -0.00015 -0.00083 D67 3.14146 -0.00003 -0.00054 -0.00051 -0.00105 3.14042 D68 3.14070 0.00000 -0.00039 0.00065 0.00027 3.14096 D69 -1.07180 0.00000 -0.00038 0.00065 0.00027 -1.07153 D70 1.06983 0.00000 -0.00034 0.00063 0.00029 1.07013 D71 3.09355 -0.00001 -0.00056 0.00008 -0.00048 3.09307 D72 -0.02501 -0.00001 -0.00030 0.00017 -0.00014 -0.02515 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008661 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-6.491006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004793 -0.415359 0.032429 2 6 0 -0.030868 -0.338565 1.557133 3 6 0 1.148360 -0.604322 2.311591 4 6 0 1.131864 -0.575632 3.684864 5 6 0 -0.062967 -0.279455 4.400337 6 6 0 -1.251157 -0.004006 3.647385 7 6 0 -1.197098 -0.039791 2.228079 8 1 0 -2.106882 0.172295 1.669540 9 6 0 -2.440592 0.295611 4.356151 10 6 0 -2.471415 0.324535 5.734079 11 6 0 -1.291419 0.050334 6.474223 12 6 0 -0.112727 -0.245152 5.812064 13 1 0 0.779057 -0.450953 6.396890 14 8 0 -1.233531 0.057777 7.839622 15 6 0 -2.411815 0.355749 8.570567 16 1 0 -2.129324 0.302985 9.623716 17 1 0 -2.784851 1.364444 8.348465 18 1 0 -3.208246 -0.374526 8.374761 19 1 0 -3.399596 0.557554 6.243187 20 1 0 -3.347863 0.506773 3.794871 21 1 0 2.041149 -0.777681 4.245909 22 1 0 2.073938 -0.818492 1.784776 23 6 0 1.068910 0.522945 -0.504351 24 8 0 0.585056 1.767555 -0.734909 25 1 0 1.346967 2.301930 -1.029883 26 8 0 2.231628 0.233046 -0.690006 27 6 0 0.235824 -1.847205 -0.478210 28 1 0 -0.535949 -2.517331 -0.087311 29 1 0 0.207424 -1.882224 -1.572791 30 1 0 1.213330 -2.215481 -0.156209 31 1 0 -0.968051 -0.050397 -0.338608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526859 0.000000 3 C 2.561259 1.424926 0.000000 4 C 3.828571 2.436265 1.373671 0.000000 5 C 4.370408 2.843999 2.436331 1.423813 0.000000 6 C 3.845847 2.443397 2.811122 2.450908 1.433389 7 C 2.526563 1.378233 2.413886 2.798823 2.462193 8 H 2.728415 2.140899 3.407634 3.887210 3.440773 9 C 5.013298 3.747459 4.227373 3.737932 2.446580 10 C 6.256235 4.882915 5.067443 4.241840 2.818563 11 C 6.585513 5.090973 4.869148 3.747621 2.432871 12 C 5.783147 4.256743 3.738001 2.486605 1.413020 13 H 6.412648 4.908346 4.104824 2.737719 2.173624 14 O 7.917444 6.408834 6.055651 4.822688 3.648648 15 C 8.904389 7.439035 7.264390 6.106982 4.828187 16 H 9.849996 8.359717 8.064340 6.832077 5.647367 17 H 8.947227 7.523752 7.469273 6.391692 5.069396 18 H 8.936346 7.521774 7.469595 6.393132 5.069306 19 H 7.144561 5.840416 6.123015 5.325717 3.902534 20 H 5.116875 4.089562 4.863196 4.609952 3.431513 21 H 4.697932 3.422805 2.137454 1.087380 2.167806 22 H 2.748520 2.170797 1.086323 2.134670 3.420246 23 C 1.523609 2.490266 3.034233 4.331322 5.097151 24 O 2.387853 3.173099 3.901829 5.032287 5.566051 25 H 3.215496 3.945034 4.432966 5.527700 6.175657 26 O 2.438015 3.239639 3.299127 4.582895 5.607086 27 C 1.539102 2.547497 3.187549 4.444206 5.132966 28 H 2.171349 2.776027 3.500176 4.558629 5.036942 29 H 2.184826 3.498013 4.196048 5.495881 6.190334 30 H 2.181708 2.829555 2.947896 4.177269 5.112654 31 H 1.094866 2.134288 3.436508 4.568790 4.830036 6 7 8 9 10 6 C 0.000000 7 C 1.420786 0.000000 8 H 2.162225 1.088418 0.000000 9 C 1.416642 2.487461 2.710064 0.000000 10 C 2.439521 3.748154 4.083692 1.378577 0.000000 11 C 2.827647 4.248147 4.874918 2.422187 1.419644 12 C 2.457643 3.750064 4.616429 2.798404 2.427764 13 H 3.446928 4.631763 5.573592 3.884342 3.406798 14 O 4.192730 5.612510 6.232637 3.694338 2.456996 15 C 5.070924 6.469864 6.910196 4.214943 2.837285 16 H 6.048301 7.462036 7.955281 5.276759 3.904710 17 H 5.130792 6.477033 6.818276 4.147227 2.831018 18 H 5.129870 6.475992 6.817038 4.145794 2.829276 19 H 3.416040 4.618323 4.768415 2.132887 1.083978 20 H 2.163058 2.716497 2.483735 1.087550 2.135860 21 H 3.434543 3.886176 4.974565 4.609785 4.877784 22 H 3.897301 3.391544 4.298162 5.313584 6.128927 23 C 4.785112 3.594111 3.864507 5.999396 7.175742 24 O 5.070957 3.901521 3.946234 6.102463 7.298776 25 H 5.826184 4.750814 4.873531 6.883333 8.015069 26 O 5.567670 4.510634 4.939010 6.877300 7.962152 27 C 4.756998 3.555842 3.765566 5.926712 7.116048 28 H 4.558101 3.454903 3.576094 5.593270 6.760978 29 H 5.736323 4.451276 4.482162 6.848891 8.089272 30 H 5.042979 4.028476 4.478688 6.325987 7.397602 31 H 3.996304 2.576909 2.319308 4.932430 6.267234 11 12 13 14 15 11 C 0.000000 12 C 1.383865 0.000000 13 H 2.131699 1.086119 0.000000 14 O 1.366646 2.336442 2.528001 0.000000 15 C 2.396502 3.640910 3.944274 1.418246 0.000000 16 H 3.268826 4.346931 4.409025 2.011358 1.091654 17 H 2.733131 4.020495 4.450365 2.091147 1.098158 18 H 2.732540 4.020745 4.451561 2.091114 1.098154 19 H 2.180610 3.410823 4.301378 2.736827 2.536362 20 H 3.408258 3.885944 4.971842 4.586067 4.868908 21 H 4.093532 2.715808 2.515224 4.933183 6.310010 22 H 5.837071 4.618362 4.804518 6.954736 8.218745 23 C 7.382073 6.471733 6.975645 8.668304 9.720984 24 O 7.644710 6.884819 7.471410 8.930464 9.877566 25 H 8.266944 7.445170 7.940897 9.505962 10.492125 26 O 7.985701 6.928318 7.266493 9.208290 10.360253 27 C 7.366780 6.500431 7.036450 8.658770 9.682116 28 H 7.086421 6.335972 6.931380 8.363855 9.313019 29 H 8.410455 7.570904 8.117335 9.717689 10.712453 30 H 7.441123 6.423464 6.800387 8.665341 9.793340 31 H 6.821245 6.212912 6.969919 8.183253 9.034534 16 17 18 19 20 16 H 0.000000 17 H 1.784006 0.000000 18 H 1.784091 1.789964 0.000000 19 H 3.620272 2.336916 2.334309 0.000000 20 H 5.958338 4.667740 4.666002 2.449389 0.000000 21 H 6.890682 6.686550 6.690748 5.947578 5.558301 22 H 8.965160 8.453109 8.457332 7.192392 5.932346 23 C 10.623314 9.691849 9.896370 8.093084 6.163720 24 O 10.808049 9.696724 10.097710 8.126215 6.129953 25 H 11.383301 10.290977 10.787062 8.858344 6.967228 26 O 11.198020 10.398994 10.589210 8.937850 7.163782 27 C 10.595572 9.866578 9.612778 8.011013 6.053367 28 H 10.237044 9.554478 9.129045 7.598066 5.667751 29 H 11.644625 10.859368 10.625147 8.947213 6.867253 30 H 10.637806 10.056380 9.783501 8.361882 6.620134 31 H 10.036002 8.987089 9.002574 7.042872 4.802041 21 22 23 24 25 21 H 0.000000 22 H 2.461689 0.000000 23 C 5.020144 2.837189 0.000000 24 O 5.779877 3.905537 1.355110 0.000000 25 H 6.148159 4.264719 1.875709 0.976255 0.000000 26 O 5.041935 2.693538 1.212610 2.251207 2.275614 27 C 5.169176 3.091605 2.512435 3.640652 4.330623 28 H 5.333349 3.633494 3.463059 4.476191 5.259191 29 H 6.199986 3.986058 2.769217 3.763713 4.370406 30 H 4.704380 2.541583 2.764243 4.073597 4.603060 31 H 5.531910 3.788460 2.122593 2.423664 3.372034 26 27 28 29 30 26 O 0.000000 27 C 2.890593 0.000000 28 H 3.948075 1.094306 0.000000 29 H 3.057953 1.095509 1.778374 0.000000 30 H 2.705023 1.093083 1.776468 1.769071 0.000000 31 H 3.231372 2.167331 2.517067 2.502107 3.078844 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074280 0.598473 0.498409 2 6 0 -1.627474 0.143305 0.322707 3 6 0 -1.315873 -1.243766 0.225997 4 6 0 -0.015855 -1.670718 0.105015 5 6 0 1.063373 -0.742592 0.071984 6 6 0 0.756370 0.654669 0.161515 7 6 0 -0.599716 1.060731 0.283069 8 1 0 -0.817814 2.125021 0.349208 9 6 0 1.827539 1.580998 0.124272 10 6 0 3.136740 1.165587 0.006373 11 6 0 3.434437 -0.219717 -0.081372 12 6 0 2.410853 -1.150464 -0.048695 13 1 0 2.659857 -2.205368 -0.118192 14 8 0 4.701766 -0.717191 -0.200192 15 6 0 5.790073 0.191327 -0.240255 16 1 0 6.686955 -0.423627 -0.335875 17 1 0 5.724391 0.867914 -1.102732 18 1 0 5.858243 0.786131 0.680346 19 1 0 3.931175 1.902639 -0.018808 20 1 0 1.606001 2.643661 0.190860 21 1 0 0.204958 -2.732735 0.029141 22 1 0 -2.125770 -1.967703 0.234913 23 6 0 -3.921556 0.046523 -0.641266 24 8 0 -3.953741 0.888508 -1.702561 25 1 0 -4.476466 0.434134 -2.390585 26 8 0 -4.490709 -1.024216 -0.643750 27 6 0 -3.662654 0.170581 1.854712 28 1 0 -3.048783 0.566801 2.669376 29 1 0 -4.685181 0.545400 1.973416 30 1 0 -3.692998 -0.918837 1.938827 31 1 0 -3.094966 1.690139 0.417354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4421395 0.1957047 0.1890455 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.3667316736 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000059 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=819194753. 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. SCF Done: E(RB3LYP) = -767.610569971 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0094 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 0.000072984 -0.000021411 -0.000285639 2 6 -0.000123721 -0.000044444 -0.000052457 3 6 0.000001762 0.000008916 0.000003609 4 6 0.000003601 -0.000007912 0.000008264 5 6 0.000013338 -0.000001761 -0.000009929 6 6 0.000003787 -0.000003799 -0.000022440 7 6 0.000035298 -0.000005547 0.000040240 8 1 -0.000002350 0.000007437 -0.000008123 9 6 -0.000004483 0.000000123 0.000016665 10 6 -0.000029053 0.000006040 -0.000033445 11 6 0.000037173 -0.000014076 0.000005287 12 6 -0.000007684 0.000001170 -0.000014522 13 1 0.000001988 -0.000006329 -0.000001683 14 8 -0.000034956 0.000006334 0.000018066 15 6 0.000024941 -0.000006600 0.000035241 16 1 -0.000011409 -0.000001486 0.000006114 17 1 -0.000002844 -0.000002268 0.000009021 18 1 -0.000004986 -0.000001748 -0.000001706 19 1 0.000006562 -0.000004567 -0.000008525 20 1 0.000002671 0.000002249 -0.000008068 21 1 0.000002224 -0.000003300 -0.000001709 22 1 0.000016469 -0.000015335 -0.000005996 23 6 0.000027584 -0.000036076 0.000119522 24 8 -0.000002407 -0.000020427 -0.000001973 25 1 -0.000001981 0.000037698 -0.000000695 26 8 0.000018249 -0.000034785 -0.000019289 27 6 0.000023942 0.000091642 0.000293083 28 1 -0.000043066 0.000048854 -0.000034059 29 1 -0.000046808 -0.000007806 -0.000017442 30 1 0.000042132 0.000077429 -0.000076314 31 1 -0.000018957 -0.000048213 0.000048904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293083 RMS 0.000053066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244464 RMS 0.000031175 Search for a local minimum. Step number 25 out of a maximum of 167 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 17 19 20 21 22 23 24 25 DE= -9.87D-07 DEPred=-6.49D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.40D-02 DXMaxT set to 2.67D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00137 0.00265 0.00368 0.00380 0.01313 Eigenvalues --- 0.01503 0.01724 0.01742 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01768 Eigenvalues --- 0.01781 0.01808 0.01855 0.01991 0.02306 Eigenvalues --- 0.02441 0.04583 0.05725 0.06585 0.08277 Eigenvalues --- 0.09460 0.09612 0.10260 0.10389 0.14032 Eigenvalues --- 0.15440 0.15674 0.15961 0.15993 0.16000 Eigenvalues --- 0.16001 0.16022 0.16057 0.16082 0.16125 Eigenvalues --- 0.16476 0.16617 0.17048 0.19435 0.21189 Eigenvalues --- 0.22280 0.22642 0.23365 0.23664 0.24109 Eigenvalues --- 0.24504 0.24793 0.25385 0.26495 0.27929 Eigenvalues --- 0.30115 0.31965 0.32398 0.33233 0.34638 Eigenvalues --- 0.34745 0.34777 0.34801 0.34812 0.34813 Eigenvalues --- 0.34813 0.34820 0.34859 0.34953 0.34966 Eigenvalues --- 0.35116 0.35348 0.36618 0.37780 0.38790 Eigenvalues --- 0.39023 0.40546 0.41251 0.41613 0.41744 Eigenvalues --- 0.41752 0.41812 0.41991 0.43650 0.49360 Eigenvalues --- 0.66996 0.75132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.83608477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92647 -0.66136 -0.61965 0.29702 0.05752 Iteration 1 RMS(Cart)= 0.00189199 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88534 -0.00003 -0.00018 0.00013 -0.00004 2.88530 R2 2.87920 -0.00005 0.00027 -0.00009 0.00018 2.87938 R3 2.90848 -0.00024 0.00020 -0.00036 -0.00016 2.90832 R4 2.06900 -0.00002 0.00008 -0.00008 0.00001 2.06900 R5 2.69272 0.00002 0.00000 -0.00001 -0.00001 2.69271 R6 2.60448 -0.00002 0.00001 0.00000 0.00000 2.60449 R7 2.59586 0.00000 -0.00001 0.00003 0.00002 2.59589 R8 2.05285 0.00002 0.00008 -0.00001 0.00007 2.05292 R9 2.69062 0.00000 -0.00003 -0.00001 -0.00004 2.69057 R10 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R11 2.70871 0.00000 0.00001 0.00000 0.00001 2.70872 R12 2.67022 0.00001 0.00002 0.00002 0.00004 2.67026 R13 2.68490 -0.00001 -0.00004 -0.00002 -0.00006 2.68484 R14 2.67707 0.00001 0.00001 0.00002 0.00003 2.67709 R15 2.05681 0.00001 -0.00002 0.00001 0.00000 2.05681 R16 2.60513 0.00000 0.00000 -0.00002 -0.00002 2.60511 R17 2.05517 0.00000 -0.00001 0.00001 0.00000 2.05517 R18 2.68274 0.00004 -0.00002 0.00008 0.00006 2.68280 R19 2.04842 -0.00001 -0.00001 -0.00002 -0.00003 2.04839 R20 2.61513 0.00002 -0.00002 0.00003 0.00001 2.61513 R21 2.58259 0.00007 0.00004 0.00009 0.00013 2.58272 R22 2.05247 0.00000 0.00000 0.00000 0.00000 2.05246 R23 2.68010 0.00002 0.00002 0.00005 0.00007 2.68017 R24 2.06293 0.00000 0.00000 0.00001 0.00001 2.06293 R25 2.07522 0.00000 -0.00002 0.00001 -0.00001 2.07520 R26 2.07521 0.00000 -0.00001 0.00000 -0.00001 2.07521 R27 2.56079 0.00002 0.00005 -0.00015 -0.00010 2.56069 R28 2.29150 0.00003 -0.00001 0.00004 0.00003 2.29153 R29 1.84486 0.00002 0.00000 -0.00002 -0.00003 1.84483 R30 2.06794 -0.00001 0.00000 -0.00002 -0.00001 2.06792 R31 2.07021 0.00002 -0.00007 0.00009 0.00002 2.07023 R32 2.06563 -0.00001 0.00001 -0.00003 -0.00003 2.06560 A1 1.91014 0.00002 -0.00044 -0.00001 -0.00045 1.90969 A2 1.96142 -0.00009 0.00019 -0.00029 -0.00010 1.96132 A3 1.88244 0.00000 0.00028 -0.00019 0.00010 1.88253 A4 1.92396 0.00002 -0.00014 0.00013 -0.00001 1.92395 A5 1.87059 0.00004 -0.00006 0.00023 0.00017 1.87076 A6 1.91263 0.00002 0.00016 0.00014 0.00031 1.91294 A7 2.10042 -0.00006 -0.00019 0.00002 -0.00017 2.10025 A8 2.10771 0.00007 0.00020 0.00002 0.00023 2.10793 A9 2.07481 -0.00001 0.00000 -0.00006 -0.00005 2.07476 A10 2.11237 0.00001 0.00004 0.00001 0.00005 2.11242 A11 2.07729 0.00000 -0.00005 0.00004 -0.00001 2.07728 A12 2.09343 -0.00001 0.00001 -0.00005 -0.00004 2.09339 A13 2.11388 -0.00001 -0.00006 0.00003 -0.00003 2.11385 A14 2.09658 0.00000 0.00003 -0.00004 -0.00002 2.09656 A15 2.07272 0.00001 0.00004 0.00001 0.00005 2.07277 A16 2.06194 0.00000 0.00003 -0.00004 -0.00001 2.06193 A17 2.13725 0.00000 -0.00003 0.00005 0.00002 2.13727 A18 2.08399 0.00000 0.00000 0.00000 -0.00001 2.08398 A19 2.08101 0.00001 0.00002 0.00000 0.00003 2.08104 A20 2.06442 0.00000 0.00000 -0.00002 -0.00002 2.06440 A21 2.13775 0.00000 -0.00002 0.00002 0.00000 2.13775 A22 2.12230 0.00001 -0.00004 0.00006 0.00002 2.12231 A23 2.09408 -0.00001 -0.00002 -0.00004 -0.00006 2.09402 A24 2.06681 0.00000 0.00006 -0.00002 0.00004 2.06685 A25 2.12150 0.00001 0.00000 0.00003 0.00003 2.12153 A26 2.07521 -0.00001 0.00001 -0.00005 -0.00004 2.07516 A27 2.08648 0.00000 -0.00001 0.00002 0.00002 2.08649 A28 2.09264 0.00001 -0.00001 0.00003 0.00002 2.09265 A29 2.08645 -0.00001 -0.00001 -0.00003 -0.00004 2.08640 A30 2.10410 0.00000 0.00002 0.00000 0.00002 2.10413 A31 2.09409 -0.00003 0.00003 -0.00008 -0.00006 2.09404 A32 2.15921 0.00003 0.00000 0.00009 0.00010 2.15930 A33 2.02989 0.00000 -0.00003 -0.00001 -0.00004 2.02985 A34 2.10973 0.00002 -0.00001 0.00005 0.00004 2.10978 A35 2.09954 -0.00001 0.00000 -0.00004 -0.00004 2.09949 A36 2.07391 -0.00001 0.00002 -0.00001 0.00000 2.07391 A37 2.07244 0.00011 0.00000 0.00029 0.00030 2.07274 A38 1.84633 0.00002 -0.00005 0.00009 0.00004 1.84637 A39 1.95084 0.00001 -0.00001 0.00004 0.00004 1.95088 A40 1.95080 0.00000 -0.00006 0.00004 -0.00002 1.95078 A41 1.90436 -0.00001 0.00003 -0.00007 -0.00004 1.90432 A42 1.90450 -0.00001 0.00003 -0.00005 -0.00002 1.90448 A43 1.90541 0.00000 0.00006 -0.00005 0.00001 1.90542 A44 1.95405 -0.00003 -0.00013 -0.00006 -0.00018 1.95387 A45 2.19250 -0.00001 0.00008 -0.00006 0.00001 2.19252 A46 2.13636 0.00004 0.00005 0.00011 0.00016 2.13652 A47 1.84989 0.00006 0.00016 -0.00006 0.00011 1.85000 A48 1.91870 -0.00004 0.00016 -0.00007 0.00009 1.91879 A49 1.93605 0.00000 -0.00003 0.00002 -0.00001 1.93603 A50 1.93425 -0.00003 -0.00016 -0.00009 -0.00026 1.93399 A51 1.89552 -0.00001 0.00008 -0.00019 -0.00011 1.89541 A52 1.89562 0.00008 -0.00015 0.00045 0.00030 1.89592 A53 1.88257 0.00000 0.00010 -0.00010 0.00000 1.88257 D1 -0.98491 0.00002 -0.00084 0.00026 -0.00058 -0.98549 D2 2.18060 0.00002 -0.00161 0.00095 -0.00066 2.17994 D3 1.15874 0.00000 -0.00120 0.00022 -0.00098 1.15776 D4 -1.95894 0.00000 -0.00197 0.00091 -0.00107 -1.96001 D5 -3.01436 -0.00003 -0.00069 0.00010 -0.00060 -3.01496 D6 0.15114 -0.00003 -0.00146 0.00078 -0.00068 0.15046 D7 -1.56294 -0.00004 0.00028 0.00169 0.00197 -1.56097 D8 1.55438 -0.00002 0.00052 0.00122 0.00174 1.55611 D9 2.55448 0.00004 0.00044 0.00198 0.00242 2.55690 D10 -0.61139 0.00006 0.00067 0.00151 0.00218 -0.60921 D11 0.47401 -0.00001 0.00036 0.00159 0.00195 0.47596 D12 -2.69185 0.00000 0.00059 0.00112 0.00171 -2.69014 D13 1.00260 0.00000 -0.00436 -0.00125 -0.00560 0.99700 D14 3.09934 -0.00004 -0.00417 -0.00152 -0.00569 3.09365 D15 -1.09312 -0.00006 -0.00417 -0.00170 -0.00587 -1.09899 D16 3.13845 -0.00002 -0.00489 -0.00137 -0.00626 3.13219 D17 -1.04799 -0.00006 -0.00470 -0.00164 -0.00635 -1.05434 D18 1.04273 -0.00008 -0.00470 -0.00182 -0.00652 1.03620 D19 -1.09004 0.00005 -0.00495 -0.00092 -0.00587 -1.09591 D20 1.00670 0.00001 -0.00476 -0.00120 -0.00596 1.00075 D21 3.09742 -0.00001 -0.00476 -0.00137 -0.00613 3.09129 D22 -3.10976 0.00000 -0.00053 0.00036 -0.00017 -3.10993 D23 0.04680 -0.00001 -0.00068 0.00030 -0.00038 0.04642 D24 0.00836 0.00000 0.00023 -0.00031 -0.00008 0.00828 D25 -3.11826 0.00000 0.00008 -0.00037 -0.00029 -3.11855 D26 3.10736 0.00000 0.00053 -0.00032 0.00021 3.10757 D27 -0.03022 0.00000 0.00047 -0.00037 0.00010 -0.03012 D28 -0.01066 0.00000 -0.00022 0.00036 0.00013 -0.01053 D29 3.13494 0.00000 -0.00029 0.00031 0.00002 3.13496 D30 -0.00016 0.00000 -0.00012 0.00009 -0.00003 -0.00019 D31 -3.13823 0.00000 -0.00007 0.00008 0.00000 -3.13823 D32 3.12633 0.00000 0.00002 0.00016 0.00018 3.12651 D33 -0.01175 0.00000 0.00008 0.00014 0.00022 -0.01153 D34 -0.00565 0.00000 0.00002 0.00008 0.00009 -0.00556 D35 3.13917 0.00000 0.00006 -0.00003 0.00003 3.13921 D36 3.13247 0.00000 -0.00004 0.00010 0.00006 3.13253 D37 -0.00589 0.00000 0.00001 -0.00001 0.00000 -0.00589 D38 0.00338 0.00000 -0.00001 -0.00003 -0.00005 0.00334 D39 -3.13783 0.00000 0.00004 -0.00011 -0.00007 -3.13791 D40 -3.14134 0.00000 -0.00005 0.00007 0.00001 -3.14133 D41 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D42 3.13832 0.00000 -0.00003 0.00011 0.00008 3.13839 D43 -0.00262 0.00000 0.00002 -0.00003 -0.00001 -0.00263 D44 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D45 -3.14095 0.00000 0.00007 -0.00014 -0.00007 -3.14102 D46 0.00485 0.00000 0.00012 -0.00019 -0.00007 0.00479 D47 -3.14069 0.00000 0.00018 -0.00014 0.00004 -3.14065 D48 -3.13713 0.00000 0.00007 -0.00011 -0.00004 -3.13717 D49 0.00051 0.00000 0.00013 -0.00006 0.00007 0.00058 D50 -0.00086 0.00000 0.00005 -0.00006 -0.00001 -0.00087 D51 3.14097 0.00000 -0.00016 0.00023 0.00007 3.14103 D52 3.14112 0.00000 0.00010 -0.00014 -0.00004 3.14108 D53 -0.00024 0.00000 -0.00011 0.00015 0.00004 -0.00020 D54 0.00046 0.00000 -0.00010 0.00015 0.00004 0.00050 D55 -3.14149 0.00000 -0.00024 0.00037 0.00013 -3.14136 D56 -3.14137 0.00000 0.00011 -0.00015 -0.00004 -3.14141 D57 -0.00013 0.00000 -0.00002 0.00007 0.00005 -0.00008 D58 0.00019 0.00000 0.00011 -0.00015 -0.00004 0.00015 D59 3.14143 0.00000 -0.00030 0.00041 0.00011 3.14154 D60 -3.14105 0.00000 0.00025 -0.00038 -0.00013 -3.14118 D61 0.00019 0.00000 -0.00017 0.00019 0.00002 0.00021 D62 -0.00041 0.00000 -0.00007 0.00008 0.00001 -0.00040 D63 3.14054 0.00000 -0.00012 0.00022 0.00009 3.14063 D64 3.14152 0.00000 0.00032 -0.00044 -0.00013 3.14139 D65 -0.00072 0.00000 0.00026 -0.00031 -0.00004 -0.00077 D66 -0.00083 0.00000 -0.00052 0.00035 -0.00017 -0.00100 D67 3.14042 0.00000 -0.00092 0.00089 -0.00002 3.14039 D68 3.14096 0.00000 -0.00042 -0.00013 -0.00055 3.14042 D69 -1.07153 0.00000 -0.00042 -0.00013 -0.00055 -1.07208 D70 1.07013 -0.00001 -0.00039 -0.00014 -0.00053 1.06959 D71 3.09307 0.00000 0.00004 -0.00063 -0.00059 3.09248 D72 -0.02515 -0.00001 -0.00019 -0.00017 -0.00036 -0.02551 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009169 0.001800 NO RMS Displacement 0.001892 0.001200 NO Predicted change in Energy=-6.460428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004941 -0.415809 0.032061 2 6 0 -0.031302 -0.339050 1.556740 3 6 0 1.147839 -0.605118 2.311215 4 6 0 1.131422 -0.576341 3.684499 5 6 0 -0.063275 -0.279712 4.399966 6 6 0 -1.251410 -0.004024 3.647007 7 6 0 -1.197429 -0.039969 2.227731 8 1 0 -2.107147 0.172338 1.669174 9 6 0 -2.440753 0.295960 4.355802 10 6 0 -2.471555 0.324996 5.733718 11 6 0 -1.291597 0.050588 6.473909 12 6 0 -0.113009 -0.245253 5.811713 13 1 0 0.778736 -0.451299 6.396509 14 8 0 -1.233613 0.057977 7.839375 15 6 0 -2.411571 0.356288 8.570783 16 1 0 -2.128899 0.302780 9.623849 17 1 0 -2.784058 1.365327 8.349355 18 1 0 -3.208481 -0.373402 8.374765 19 1 0 -3.399706 0.558182 6.242771 20 1 0 -3.347982 0.507241 3.794501 21 1 0 2.040684 -0.778638 4.245492 22 1 0 2.073330 -0.819816 1.784388 23 6 0 1.068734 0.523138 -0.503913 24 8 0 0.584900 1.768168 -0.731913 25 1 0 1.346695 2.303167 -1.026009 26 8 0 2.231299 0.233276 -0.690685 27 6 0 0.236843 -1.847438 -0.478379 28 1 0 -0.531136 -2.519278 -0.082996 29 1 0 0.202921 -1.883605 -1.572774 30 1 0 1.217072 -2.212487 -0.161060 31 1 0 -0.968248 -0.051227 -0.339233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526837 0.000000 3 C 2.561109 1.424920 0.000000 4 C 3.828497 2.436307 1.373684 0.000000 5 C 4.370414 2.844025 2.436302 1.423791 0.000000 6 C 3.845917 2.443383 2.811058 2.450885 1.433394 7 C 2.526707 1.378235 2.413844 2.798823 2.462191 8 H 2.728612 2.140863 3.407578 3.887208 3.440783 9 C 5.013435 3.747458 4.227324 3.737912 2.446579 10 C 6.256346 4.882923 5.067410 4.241833 2.818578 11 C 6.585621 5.091042 4.869170 3.747648 2.432922 12 C 5.783177 4.256791 3.738011 2.486617 1.413043 13 H 6.412613 4.908373 4.104817 2.737703 2.173616 14 O 7.917591 6.408953 6.055705 4.822731 3.648734 15 C 8.904929 7.439488 7.264701 6.107238 4.828530 16 H 9.850378 8.360030 8.064484 6.832161 5.647571 17 H 8.948369 7.524772 7.470047 6.392334 5.070157 18 H 8.936732 7.522043 7.469797 6.393320 5.069530 19 H 7.144649 5.840383 6.122954 5.325694 3.902534 20 H 5.117020 4.089517 4.863114 4.609913 3.431498 21 H 4.697789 3.422828 2.137454 1.087380 2.167817 22 H 2.748287 2.170814 1.086358 2.134688 3.420239 23 C 1.523703 2.489927 3.033837 4.330771 5.096474 24 O 2.387745 3.171435 3.900002 5.029920 5.563283 25 H 3.215473 3.943447 4.431110 5.525106 6.172559 26 O 2.438123 3.240036 3.299726 4.583387 5.607401 27 C 1.539016 2.547322 3.186708 4.443593 5.132844 28 H 2.171336 2.773439 3.495027 4.553364 5.033041 29 H 2.184749 3.497766 4.196757 5.496360 6.190069 30 H 2.181436 2.831791 2.949673 4.180028 5.116431 31 H 1.094870 2.134344 3.436494 4.568892 4.830237 6 7 8 9 10 6 C 0.000000 7 C 1.420756 0.000000 8 H 2.162224 1.088415 0.000000 9 C 1.416657 2.487446 2.710082 0.000000 10 C 2.439543 3.748138 4.083701 1.378566 0.000000 11 C 2.827715 4.248187 4.874979 2.422219 1.419677 12 C 2.457662 3.750071 4.616449 2.798389 2.427757 13 H 3.446928 4.631752 5.573594 3.884326 3.406805 14 O 4.192864 5.612614 6.232778 3.694469 2.457151 15 C 5.071427 6.470352 6.910768 4.215514 2.837872 16 H 6.048699 7.462417 7.955774 5.277274 3.905256 17 H 5.131882 6.478157 6.819549 4.148478 2.832226 18 H 5.130134 6.476228 6.817311 4.146024 2.829479 19 H 3.416028 4.618263 4.768373 2.132840 1.083963 20 H 2.163044 2.716447 2.483716 1.087549 2.135860 21 H 3.434544 3.886176 4.974563 4.609794 4.877819 22 H 3.897275 3.391545 4.298143 5.313574 6.128929 23 C 4.784465 3.593671 3.864142 5.998745 7.175022 24 O 5.068297 3.899429 3.944491 6.099739 7.295823 25 H 5.823260 4.748651 4.871701 6.880228 8.011623 26 O 5.567866 4.510875 4.939105 6.877428 7.962298 27 C 4.757298 3.556279 3.766401 5.927308 7.116533 28 H 4.556119 3.454039 3.577528 5.592417 6.759385 29 H 5.735330 4.450148 4.480350 6.847447 8.087988 30 H 5.046988 4.031870 4.481917 6.330406 7.402243 31 H 3.996563 2.577200 2.319649 4.932764 6.267552 11 12 13 14 15 11 C 0.000000 12 C 1.383869 0.000000 13 H 2.131703 1.086117 0.000000 14 O 1.366716 2.336474 2.527998 0.000000 15 C 2.396805 3.641113 3.944328 1.418285 0.000000 16 H 3.269067 4.347014 4.408934 2.011421 1.091657 17 H 2.733730 4.020957 4.450532 2.091201 1.098151 18 H 2.732667 4.020896 4.451682 2.091133 1.098151 19 H 2.180643 3.410821 4.301403 2.737025 2.537087 20 H 3.408295 3.885928 4.971825 4.586217 4.869550 21 H 4.093599 2.715868 2.515261 4.933248 6.310211 22 H 5.837117 4.618392 4.804522 6.954800 8.219045 23 C 7.381359 6.471018 6.974916 8.667620 9.720621 24 O 7.641674 6.881859 7.468467 8.927413 9.874836 25 H 8.263381 7.441749 7.937471 9.502310 10.488723 26 O 7.985960 6.928632 7.266835 9.208597 10.360798 27 C 7.367017 6.500358 7.036117 8.658977 9.682863 28 H 7.083468 6.331952 6.926492 8.360603 9.310897 29 H 8.409743 7.570644 8.117422 9.717094 10.711883 30 H 7.445652 6.427530 6.804090 8.669938 9.798507 31 H 6.821570 6.213149 6.970096 8.183640 9.035355 16 17 18 19 20 16 H 0.000000 17 H 1.783976 0.000000 18 H 1.784076 1.789960 0.000000 19 H 3.621031 2.338418 2.334484 0.000000 20 H 5.958964 4.669156 4.666241 2.449346 0.000000 21 H 6.890690 6.687033 6.690953 5.947609 5.558290 22 H 8.965271 8.453866 8.457534 7.192370 5.932305 23 C 10.622852 9.691937 9.895923 8.092339 6.163116 24 O 10.805270 9.694410 10.094932 8.123261 6.127473 25 H 11.379841 10.287863 10.783701 8.854856 6.964385 26 O 11.198471 10.399887 10.589695 8.937930 7.163820 27 C 10.595999 9.867958 9.613595 8.011577 6.054171 28 H 10.234242 9.553552 9.127250 7.597025 5.668282 29 H 11.643969 10.859385 10.624120 8.945613 6.865325 30 H 10.642675 10.061658 9.789182 8.366619 6.624432 31 H 10.036704 8.988624 9.003122 7.043164 4.802372 21 22 23 24 25 21 H 0.000000 22 H 2.461665 0.000000 23 C 5.019577 2.837087 0.000000 24 O 5.777550 3.904466 1.355057 0.000000 25 H 6.145557 4.263726 1.875727 0.976242 0.000000 26 O 5.042434 2.694428 1.212625 2.251271 2.275833 27 C 5.168281 3.090114 2.512434 3.641158 4.331189 28 H 5.327279 3.627470 3.463099 4.477591 5.260371 29 H 6.200850 3.987557 2.772095 3.766749 4.374498 30 H 4.706587 2.541157 2.761013 4.070764 4.599573 31 H 5.531953 3.788363 2.122808 2.424183 3.372505 26 27 28 29 30 26 O 0.000000 27 C 2.890034 0.000000 28 H 3.946756 1.094299 0.000000 29 H 3.061631 1.095517 1.778302 0.000000 30 H 2.700169 1.093069 1.776640 1.769068 0.000000 31 H 3.231340 2.167483 2.519524 2.500174 3.078704 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074604 0.598330 0.499066 2 6 0 -1.627741 0.143454 0.323258 3 6 0 -1.316181 -1.243574 0.225903 4 6 0 -0.016194 -1.670574 0.104611 5 6 0 1.063053 -0.742493 0.071858 6 6 0 0.756110 0.654738 0.162119 7 6 0 -0.599909 1.060817 0.284030 8 1 0 -0.817980 2.125077 0.350684 9 6 0 1.827343 1.581031 0.125241 10 6 0 3.136509 1.165636 0.007033 11 6 0 3.434181 -0.219660 -0.081472 12 6 0 2.410530 -1.150353 -0.049167 13 1 0 2.659452 -2.205242 -0.119149 14 8 0 4.701518 -0.717250 -0.200526 15 6 0 5.790219 0.190869 -0.240299 16 1 0 6.686917 -0.424405 -0.335611 17 1 0 5.725104 0.867447 -1.102817 18 1 0 5.858326 0.785670 0.680304 19 1 0 3.930935 1.902691 -0.017724 20 1 0 1.605835 2.643659 0.192446 21 1 0 0.204513 -2.732578 0.028246 22 1 0 -2.126116 -1.967523 0.234771 23 6 0 -3.921046 0.047177 -0.641739 24 8 0 -3.950683 0.889178 -1.703028 25 1 0 -4.472506 0.435311 -2.392052 26 8 0 -4.491265 -1.023010 -0.644950 27 6 0 -3.663308 0.168440 1.854497 28 1 0 -3.046551 0.558677 2.669859 29 1 0 -4.683820 0.547885 1.975889 30 1 0 -3.698990 -0.921124 1.934358 31 1 0 -3.095448 1.690083 0.419185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4420035 0.1957257 0.1890738 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.3895651266 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 0.000045 0.000028 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=819194753. 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. SCF Done: E(RB3LYP) = -767.610570824 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0094 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 0.000120694 -0.000009323 -0.000263649 2 6 -0.000103274 -0.000044216 -0.000014955 3 6 0.000025140 -0.000007088 0.000003696 4 6 0.000011462 -0.000006410 -0.000006191 5 6 -0.000002350 0.000002684 0.000005352 6 6 -0.000000077 -0.000004656 0.000003937 7 6 0.000035001 0.000004232 0.000003608 8 1 -0.000007543 0.000008777 -0.000005169 9 6 0.000000691 -0.000006206 0.000004777 10 6 -0.000009302 0.000002603 -0.000006813 11 6 0.000015067 -0.000017802 0.000036975 12 6 -0.000007358 0.000000987 -0.000016062 13 1 0.000002562 -0.000004740 0.000000778 14 8 -0.000028448 0.000010326 -0.000006647 15 6 0.000028118 -0.000017718 -0.000011431 16 1 -0.000002822 -0.000003464 0.000000851 17 1 -0.000004044 0.000002248 -0.000004258 18 1 -0.000006845 -0.000002133 -0.000000824 19 1 -0.000002170 0.000004249 0.000009347 20 1 0.000000494 0.000004360 -0.000005263 21 1 0.000000065 -0.000005036 0.000000981 22 1 0.000000364 -0.000000963 0.000009640 23 6 -0.000004763 -0.000085136 0.000098820 24 8 0.000003803 0.000009824 -0.000005953 25 1 0.000006678 0.000040442 -0.000013615 26 8 -0.000015403 -0.000002328 -0.000012914 27 6 -0.000001871 0.000078326 0.000264066 28 1 -0.000044202 0.000044667 -0.000045379 29 1 -0.000020556 0.000002304 -0.000020716 30 1 0.000027460 0.000050539 -0.000058690 31 1 -0.000016571 -0.000049352 0.000055702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264066 RMS 0.000048550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206395 RMS 0.000024041 Search for a local minimum. Step number 26 out of a maximum of 167 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 17 19 20 21 22 23 24 25 26 DE= -8.53D-07 DEPred=-6.46D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.89D-02 DXMaxT set to 2.67D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00229 0.00369 0.00381 0.01312 Eigenvalues --- 0.01510 0.01724 0.01743 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01769 Eigenvalues --- 0.01783 0.01807 0.01860 0.01983 0.02311 Eigenvalues --- 0.02571 0.04640 0.05690 0.06323 0.07813 Eigenvalues --- 0.09458 0.09611 0.09771 0.10267 0.14019 Eigenvalues --- 0.15385 0.15545 0.15922 0.15989 0.15997 Eigenvalues --- 0.16001 0.16017 0.16033 0.16102 0.16120 Eigenvalues --- 0.16448 0.16554 0.17021 0.19014 0.21272 Eigenvalues --- 0.22264 0.22672 0.23324 0.23650 0.23892 Eigenvalues --- 0.24437 0.24776 0.25202 0.26677 0.28359 Eigenvalues --- 0.30183 0.31945 0.32423 0.33524 0.34600 Eigenvalues --- 0.34739 0.34780 0.34800 0.34812 0.34812 Eigenvalues --- 0.34813 0.34817 0.34857 0.34944 0.34970 Eigenvalues --- 0.35146 0.35714 0.36788 0.37684 0.38776 Eigenvalues --- 0.38877 0.40601 0.41315 0.41654 0.41739 Eigenvalues --- 0.41748 0.41834 0.42001 0.44398 0.47398 Eigenvalues --- 0.62419 0.75613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.61787982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41466 -0.22882 -0.47710 0.07421 0.21705 Iteration 1 RMS(Cart)= 0.00090612 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88530 0.00000 0.00002 0.00009 0.00011 2.88541 R2 2.87938 -0.00006 0.00001 -0.00012 -0.00011 2.87927 R3 2.90832 -0.00021 -0.00018 -0.00022 -0.00040 2.90792 R4 2.06900 -0.00002 -0.00002 -0.00002 -0.00005 2.06896 R5 2.69271 0.00003 0.00004 0.00001 0.00006 2.69277 R6 2.60449 -0.00002 0.00001 -0.00005 -0.00004 2.60445 R7 2.59589 0.00000 0.00002 -0.00001 0.00001 2.59589 R8 2.05292 0.00000 0.00003 -0.00002 0.00001 2.05293 R9 2.69057 0.00001 -0.00003 0.00002 -0.00001 2.69057 R10 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R11 2.70872 0.00000 -0.00001 0.00001 0.00000 2.70872 R12 2.67026 0.00000 0.00003 -0.00002 0.00001 2.67027 R13 2.68484 0.00001 -0.00003 0.00001 -0.00002 2.68482 R14 2.67709 0.00000 0.00002 0.00000 0.00002 2.67712 R15 2.05681 0.00001 0.00001 0.00002 0.00003 2.05683 R16 2.60511 0.00000 0.00000 -0.00001 -0.00001 2.60510 R17 2.05517 0.00000 0.00000 0.00001 0.00001 2.05518 R18 2.68280 0.00001 0.00004 -0.00001 0.00003 2.68283 R19 2.04839 0.00001 -0.00001 0.00002 0.00001 2.04841 R20 2.61513 0.00001 0.00001 -0.00002 -0.00001 2.61512 R21 2.58272 -0.00002 0.00009 -0.00015 -0.00007 2.58265 R22 2.05246 0.00000 0.00000 0.00001 0.00001 2.05247 R23 2.68017 -0.00002 0.00003 -0.00008 -0.00005 2.68012 R24 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R25 2.07520 0.00001 0.00000 0.00002 0.00001 2.07522 R26 2.07521 0.00000 0.00000 0.00001 0.00001 2.07521 R27 2.56069 0.00004 0.00001 0.00007 0.00008 2.56077 R28 2.29153 -0.00001 -0.00002 0.00000 -0.00002 2.29151 R29 1.84483 0.00003 0.00001 0.00003 0.00004 1.84487 R30 2.06792 -0.00001 -0.00002 -0.00002 -0.00004 2.06788 R31 2.07023 0.00002 0.00004 0.00004 0.00008 2.07031 R32 2.06560 -0.00001 -0.00001 -0.00004 -0.00005 2.06555 A1 1.90969 0.00003 0.00003 -0.00007 -0.00004 1.90966 A2 1.96132 -0.00008 -0.00040 -0.00014 -0.00054 1.96078 A3 1.88253 -0.00001 -0.00005 -0.00019 -0.00023 1.88230 A4 1.92395 0.00003 -0.00011 0.00034 0.00023 1.92419 A5 1.87076 0.00002 0.00040 0.00010 0.00049 1.87126 A6 1.91294 0.00001 0.00016 -0.00005 0.00012 1.91306 A7 2.10025 -0.00002 -0.00003 -0.00005 -0.00008 2.10017 A8 2.10793 0.00003 0.00013 0.00000 0.00013 2.10806 A9 2.07476 -0.00001 -0.00009 0.00004 -0.00005 2.07471 A10 2.11242 0.00000 0.00006 -0.00002 0.00003 2.11246 A11 2.07728 0.00001 0.00001 0.00004 0.00005 2.07733 A12 2.09339 -0.00001 -0.00007 -0.00001 -0.00008 2.09331 A13 2.11385 0.00000 -0.00002 -0.00001 -0.00002 2.11383 A14 2.09656 0.00000 -0.00002 0.00001 -0.00001 2.09654 A15 2.07277 0.00000 0.00003 0.00000 0.00004 2.07281 A16 2.06193 0.00000 -0.00001 0.00001 -0.00001 2.06192 A17 2.13727 0.00000 0.00002 -0.00001 0.00001 2.13728 A18 2.08398 0.00000 -0.00001 0.00000 0.00000 2.08397 A19 2.08104 0.00000 0.00002 0.00000 0.00002 2.08106 A20 2.06440 0.00000 -0.00001 0.00001 0.00000 2.06440 A21 2.13775 0.00000 -0.00001 -0.00001 -0.00002 2.13773 A22 2.12231 0.00000 0.00005 -0.00002 0.00002 2.12233 A23 2.09402 0.00000 -0.00005 0.00003 -0.00002 2.09400 A24 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A25 2.12153 0.00000 0.00002 -0.00002 0.00000 2.12153 A26 2.07516 -0.00001 -0.00004 0.00001 -0.00003 2.07513 A27 2.08649 0.00000 0.00002 0.00001 0.00003 2.08652 A28 2.09265 0.00000 0.00000 -0.00001 -0.00001 2.09265 A29 2.08640 0.00001 0.00000 0.00004 0.00004 2.08645 A30 2.10413 -0.00001 0.00000 -0.00003 -0.00003 2.10409 A31 2.09404 0.00000 -0.00003 0.00004 0.00000 2.09404 A32 2.15930 -0.00002 0.00002 -0.00009 -0.00007 2.15924 A33 2.02985 0.00002 0.00001 0.00006 0.00006 2.02991 A34 2.10978 0.00000 0.00003 -0.00003 0.00000 2.10978 A35 2.09949 0.00000 -0.00004 0.00001 -0.00003 2.09947 A36 2.07391 0.00000 0.00001 0.00001 0.00002 2.07394 A37 2.07274 -0.00001 0.00016 -0.00021 -0.00005 2.07269 A38 1.84637 0.00000 0.00003 -0.00003 0.00000 1.84637 A39 1.95088 0.00000 0.00001 -0.00001 0.00000 1.95088 A40 1.95078 0.00000 -0.00002 0.00002 0.00000 1.95078 A41 1.90432 0.00000 -0.00002 0.00002 0.00000 1.90432 A42 1.90448 0.00000 0.00000 0.00001 0.00001 1.90449 A43 1.90542 0.00000 0.00000 -0.00002 -0.00002 1.90540 A44 1.95387 0.00001 -0.00020 0.00020 0.00000 1.95387 A45 2.19252 0.00000 0.00007 -0.00008 -0.00001 2.19251 A46 2.13652 0.00000 0.00013 -0.00012 0.00002 2.13654 A47 1.85000 0.00006 0.00024 0.00009 0.00033 1.85032 A48 1.91879 -0.00003 0.00000 0.00001 0.00000 1.91880 A49 1.93603 -0.00001 0.00000 -0.00008 -0.00008 1.93595 A50 1.93399 -0.00001 -0.00011 0.00005 -0.00006 1.93394 A51 1.89541 -0.00001 -0.00020 -0.00011 -0.00031 1.89510 A52 1.89592 0.00007 0.00040 0.00023 0.00063 1.89655 A53 1.88257 0.00000 -0.00008 -0.00010 -0.00017 1.88240 D1 -0.98549 0.00001 -0.00041 0.00005 -0.00036 -0.98584 D2 2.17994 0.00001 -0.00065 0.00011 -0.00054 2.17940 D3 1.15776 0.00001 -0.00080 0.00035 -0.00046 1.15730 D4 -1.96001 0.00001 -0.00104 0.00040 -0.00064 -1.96065 D5 -3.01496 -0.00003 -0.00087 0.00008 -0.00080 -3.01576 D6 0.15046 -0.00003 -0.00111 0.00013 -0.00098 0.14948 D7 -1.56097 -0.00003 -0.00116 0.00123 0.00007 -1.56090 D8 1.55611 -0.00002 -0.00085 0.00115 0.00030 1.55641 D9 2.55690 0.00002 -0.00061 0.00123 0.00062 2.55752 D10 -0.60921 0.00004 -0.00030 0.00115 0.00085 -0.60836 D11 0.47596 -0.00001 -0.00098 0.00103 0.00005 0.47601 D12 -2.69014 0.00000 -0.00067 0.00095 0.00028 -2.68986 D13 0.99700 0.00000 -0.00213 -0.00029 -0.00242 0.99458 D14 3.09365 -0.00003 -0.00239 -0.00047 -0.00286 3.09079 D15 -1.09899 -0.00005 -0.00256 -0.00061 -0.00317 -1.10216 D16 3.13219 0.00001 -0.00244 -0.00023 -0.00268 3.12951 D17 -1.05434 -0.00002 -0.00270 -0.00041 -0.00312 -1.05746 D18 1.03620 -0.00004 -0.00287 -0.00055 -0.00342 1.03278 D19 -1.09591 0.00006 -0.00193 0.00007 -0.00186 -1.09777 D20 1.00075 0.00002 -0.00219 -0.00011 -0.00230 0.99845 D21 3.09129 0.00000 -0.00235 -0.00026 -0.00261 3.08868 D22 -3.10993 0.00000 -0.00022 0.00024 0.00003 -3.10991 D23 0.04642 0.00000 -0.00028 0.00012 -0.00016 0.04626 D24 0.00828 0.00000 0.00002 0.00019 0.00021 0.00849 D25 -3.11855 0.00000 -0.00005 0.00007 0.00002 -3.11853 D26 3.10757 0.00000 0.00015 -0.00019 -0.00004 3.10754 D27 -0.03012 0.00000 0.00013 -0.00018 -0.00005 -0.03017 D28 -0.01053 0.00000 -0.00008 -0.00014 -0.00022 -0.01075 D29 3.13496 0.00000 -0.00010 -0.00013 -0.00023 3.13473 D30 -0.00019 0.00000 -0.00001 -0.00010 -0.00011 -0.00030 D31 -3.13823 0.00000 0.00002 -0.00013 -0.00011 -3.13834 D32 3.12651 0.00000 0.00006 0.00002 0.00008 3.12659 D33 -0.01153 0.00000 0.00009 -0.00001 0.00008 -0.01145 D34 -0.00556 0.00000 0.00005 -0.00003 0.00002 -0.00554 D35 3.13921 0.00000 0.00000 0.00004 0.00003 3.13924 D36 3.13253 0.00000 0.00003 -0.00001 0.00002 3.13255 D37 -0.00589 0.00000 -0.00003 0.00006 0.00003 -0.00586 D38 0.00334 0.00000 -0.00011 0.00008 -0.00003 0.00331 D39 -3.13791 0.00000 -0.00004 0.00005 0.00001 -3.13789 D40 -3.14133 0.00000 -0.00006 0.00001 -0.00004 -3.14137 D41 0.00062 0.00000 0.00001 -0.00002 0.00000 0.00061 D42 3.13839 0.00000 0.00007 -0.00007 0.00000 3.13839 D43 -0.00263 0.00000 0.00006 -0.00002 0.00004 -0.00259 D44 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D45 -3.14102 0.00000 0.00001 0.00005 0.00006 -3.14095 D46 0.00479 0.00000 0.00012 0.00001 0.00013 0.00492 D47 -3.14065 0.00000 0.00015 0.00000 0.00014 -3.14050 D48 -3.13717 0.00000 0.00005 0.00004 0.00009 -3.13708 D49 0.00058 0.00000 0.00007 0.00003 0.00010 0.00068 D50 -0.00087 0.00000 0.00002 0.00001 0.00003 -0.00084 D51 3.14103 0.00000 -0.00009 0.00003 -0.00006 3.14097 D52 3.14108 0.00000 0.00009 -0.00002 0.00007 3.14115 D53 -0.00020 0.00000 -0.00002 0.00000 -0.00002 -0.00022 D54 0.00050 0.00000 -0.00008 0.00000 -0.00008 0.00042 D55 -3.14136 0.00000 -0.00014 -0.00001 -0.00015 -3.14150 D56 -3.14141 0.00000 0.00004 -0.00002 0.00002 -3.14139 D57 -0.00008 0.00000 -0.00002 -0.00003 -0.00005 -0.00013 D58 0.00015 0.00000 0.00011 -0.00002 0.00009 0.00025 D59 3.14154 0.00000 -0.00025 0.00000 -0.00025 3.14129 D60 -3.14118 0.00000 0.00017 0.00000 0.00016 -3.14101 D61 0.00021 0.00000 -0.00019 0.00002 -0.00018 0.00003 D62 -0.00040 0.00000 -0.00008 0.00001 -0.00006 -0.00046 D63 3.14063 0.00000 -0.00007 -0.00004 -0.00011 3.14053 D64 3.14139 0.00000 0.00026 -0.00001 0.00025 -3.14155 D65 -0.00077 0.00000 0.00026 -0.00005 0.00021 -0.00056 D66 -0.00100 0.00000 -0.00004 0.00005 0.00001 -0.00098 D67 3.14039 0.00000 -0.00039 0.00007 -0.00031 3.14008 D68 3.14042 0.00000 -0.00015 0.00016 0.00001 3.14043 D69 -1.07208 0.00000 -0.00015 0.00016 0.00002 -1.07207 D70 1.06959 0.00000 -0.00016 0.00015 -0.00001 1.06959 D71 3.09248 0.00001 0.00019 -0.00008 0.00011 3.09259 D72 -0.02551 0.00000 -0.00011 0.00000 -0.00011 -0.02562 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005087 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-2.388533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004906 -0.415774 0.031882 2 6 0 -0.031415 -0.339173 1.556623 3 6 0 1.147693 -0.605511 2.311111 4 6 0 1.131282 -0.576945 3.684403 5 6 0 -0.063356 -0.280144 4.399886 6 6 0 -1.251409 -0.004081 3.646936 7 6 0 -1.197418 -0.039807 2.227664 8 1 0 -2.107062 0.172923 1.669120 9 6 0 -2.440708 0.296098 4.355744 10 6 0 -2.471529 0.325007 5.733655 11 6 0 -1.291650 0.050171 6.473844 12 6 0 -0.113118 -0.245845 5.811641 13 1 0 0.778595 -0.452122 6.396413 14 8 0 -1.233710 0.057702 7.839276 15 6 0 -2.411579 0.356587 8.570537 16 1 0 -2.129013 0.303115 9.623632 17 1 0 -2.783649 1.365748 8.348935 18 1 0 -3.208780 -0.372799 8.374548 19 1 0 -3.399592 0.558480 6.242754 20 1 0 -3.347844 0.507718 3.794416 21 1 0 2.040505 -0.779548 4.245353 22 1 0 2.073162 -0.820426 1.784325 23 6 0 1.068580 0.523440 -0.503834 24 8 0 0.584500 1.768453 -0.731653 25 1 0 1.346015 2.303895 -1.025736 26 8 0 2.231154 0.233767 -0.690781 27 6 0 0.237378 -1.847351 -0.477824 28 1 0 -0.529011 -2.519711 -0.080305 29 1 0 0.200757 -1.884442 -1.572144 30 1 0 1.218970 -2.210704 -0.162868 31 1 0 -0.968483 -0.051759 -0.339195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526894 0.000000 3 C 2.561127 1.424951 0.000000 4 C 3.828552 2.436360 1.373687 0.000000 5 C 4.370500 2.844056 2.436285 1.423786 0.000000 6 C 3.846021 2.443375 2.811020 2.450876 1.433393 7 C 2.526835 1.378216 2.413821 2.798830 2.462195 8 H 2.728768 2.140844 3.407572 3.887228 3.440798 9 C 5.013549 3.747445 4.227297 3.737916 2.446591 10 C 6.256453 4.882918 5.067389 4.241839 2.818589 11 C 6.585719 5.091055 4.869153 3.747647 2.432923 12 C 5.783270 4.256826 3.738010 2.486625 1.413048 13 H 6.412679 4.908406 4.104808 2.737694 2.173609 14 O 7.917672 6.408959 6.055702 4.822751 3.648735 15 C 8.904900 7.439372 7.264603 6.107180 4.828447 16 H 9.850397 8.359970 8.064451 6.832165 5.647536 17 H 8.948106 7.524431 7.469714 6.392073 5.069906 18 H 8.936819 7.522027 7.469825 6.393378 5.069538 19 H 7.144788 5.840396 6.122948 5.325708 3.902553 20 H 5.117102 4.089455 4.863057 4.609899 3.431499 21 H 4.697805 3.422872 2.137450 1.087381 2.167836 22 H 2.748303 2.170875 1.086364 2.134647 3.420201 23 C 1.523643 2.489893 3.033926 4.330832 5.096420 24 O 2.387726 3.171379 3.900167 5.030051 5.563197 25 H 3.215609 3.943564 4.431537 5.525464 6.172597 26 O 2.438055 3.240108 3.299944 4.583580 5.607475 27 C 1.538803 2.546728 3.185750 4.442649 5.132118 28 H 2.171133 2.771620 3.492044 4.550157 5.030368 29 H 2.184532 3.497276 4.196668 5.496063 6.189400 30 H 2.181186 2.832444 2.949966 4.180712 5.117631 31 H 1.094846 2.134204 3.436418 4.568826 4.830145 6 7 8 9 10 6 C 0.000000 7 C 1.420747 0.000000 8 H 2.162228 1.088430 0.000000 9 C 1.416668 2.487433 2.710063 0.000000 10 C 2.439547 3.748122 4.083676 1.378558 0.000000 11 C 2.827715 4.248178 4.874970 2.422222 1.419693 12 C 2.457662 3.750073 4.616456 2.798394 2.427767 13 H 3.446923 4.631749 5.573598 3.884336 3.406829 14 O 4.192832 5.612576 6.232724 3.694410 2.457089 15 C 5.071284 6.470189 6.910573 4.215327 2.837691 16 H 6.048592 7.462293 7.955608 5.277106 3.905089 17 H 5.131568 6.477783 6.819130 4.148172 2.832005 18 H 5.130066 6.476160 6.817211 4.145859 2.829274 19 H 3.416056 4.618275 4.768377 2.132864 1.083970 20 H 2.163037 2.716399 2.483648 1.087552 2.135874 21 H 3.434551 3.886184 4.974584 4.609822 4.877861 22 H 3.897244 3.391550 4.298174 5.313553 6.128902 23 C 4.784299 3.593477 3.863845 5.998523 7.174818 24 O 5.067986 3.899051 3.943848 6.099289 7.295413 25 H 5.822991 4.748326 4.871040 6.879742 8.011180 26 O 5.567819 4.510795 4.938923 6.877325 7.962219 27 C 4.756866 3.556054 3.766600 5.927048 7.116164 28 H 4.554401 3.453029 3.577850 5.591233 6.757804 29 H 5.734399 4.449282 4.479350 6.846309 8.086870 30 H 5.048422 4.033159 4.483342 6.332074 7.403958 31 H 3.996443 2.577076 2.319520 4.932636 6.267424 11 12 13 14 15 11 C 0.000000 12 C 1.383862 0.000000 13 H 2.131715 1.086122 0.000000 14 O 1.366681 2.336486 2.528070 0.000000 15 C 2.396717 3.641064 3.944367 1.418256 0.000000 16 H 3.268995 4.347006 4.409026 2.011399 1.091656 17 H 2.733637 4.020799 4.450457 2.091184 1.098158 18 H 2.732575 4.020912 4.451794 2.091112 1.098155 19 H 2.180641 3.410821 4.301414 2.736915 2.536829 20 H 3.408316 3.885937 4.971838 4.586172 4.869370 21 H 4.093637 2.715914 2.515290 4.933330 6.310235 22 H 5.837079 4.618360 4.804468 6.954778 8.218937 23 C 7.381237 6.470969 6.974899 8.667464 9.720265 24 O 7.641441 6.881771 7.468464 8.927115 9.874239 25 H 8.263186 7.441772 7.937625 9.502041 10.488087 26 O 7.985969 6.928718 7.266959 9.208591 10.360601 27 C 7.366424 6.499619 7.035248 8.658376 9.682311 28 H 7.081156 6.329175 6.923339 8.358194 9.308824 29 H 8.408800 7.569928 8.116855 9.716194 10.710765 30 H 7.447195 6.428833 6.805198 8.671540 9.800216 31 H 6.821460 6.213059 6.970006 8.183502 9.035075 16 17 18 19 20 16 H 0.000000 17 H 1.783982 0.000000 18 H 1.784087 1.789955 0.000000 19 H 3.620762 2.338176 2.334146 0.000000 20 H 5.958790 4.668852 4.666076 2.449411 0.000000 21 H 6.890786 6.686863 6.691090 5.947653 5.558300 22 H 8.965231 8.453525 8.457561 7.192358 5.932263 23 C 10.622557 9.691267 9.895692 8.092109 6.162791 24 O 10.804735 9.693486 10.094396 8.122769 6.126833 25 H 11.379279 10.286821 10.783144 8.854276 6.963650 26 O 11.198348 10.399332 10.589665 8.937821 7.163607 27 C 10.595458 9.867233 9.613262 8.011351 6.054106 28 H 10.232045 9.551558 9.125510 7.595825 5.667856 29 H 11.642965 10.858095 10.622932 8.944440 6.864034 30 H 10.644429 10.062940 9.791341 8.368482 6.626138 31 H 10.036468 8.988201 9.002850 7.043063 4.802198 21 22 23 24 25 21 H 0.000000 22 H 2.461584 0.000000 23 C 5.019680 2.837399 0.000000 24 O 5.777789 3.904940 1.355099 0.000000 25 H 6.146081 4.264571 1.875999 0.976262 0.000000 26 O 5.042675 2.694890 1.212616 2.251311 2.276202 27 C 5.167192 3.089012 2.512414 3.641286 4.331528 28 H 5.323710 3.624323 3.463010 4.478003 5.260868 29 H 6.200704 3.987971 2.773499 3.767934 4.376340 30 H 4.706967 2.540488 2.759424 4.069368 4.598074 31 H 5.531886 3.788376 2.123108 2.424655 3.373032 26 27 28 29 30 26 O 0.000000 27 C 2.889905 0.000000 28 H 3.946243 1.094276 0.000000 29 H 3.063678 1.095561 1.778120 0.000000 30 H 2.697897 1.093044 1.777003 1.768972 0.000000 31 H 3.231535 2.167365 2.520108 2.499203 3.078488 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074760 0.597899 0.499623 2 6 0 -1.627799 0.143247 0.323551 3 6 0 -1.316226 -1.243743 0.225237 4 6 0 -0.016243 -1.670703 0.103727 5 6 0 1.063003 -0.742609 0.071565 6 6 0 0.756054 0.654565 0.162677 7 6 0 -0.599955 1.060588 0.284779 8 1 0 -0.818026 2.124831 0.351945 9 6 0 1.827289 1.580895 0.126372 10 6 0 3.136450 1.165586 0.007881 11 6 0 3.434132 -0.219672 -0.081415 12 6 0 2.410489 -1.150384 -0.049704 13 1 0 2.659390 -2.205236 -0.120386 14 8 0 4.701448 -0.717073 -0.201074 15 6 0 5.789992 0.191198 -0.240656 16 1 0 6.686750 -0.423899 -0.336549 17 1 0 5.724547 0.868242 -1.102792 18 1 0 5.858264 0.785527 0.680244 19 1 0 3.930895 1.902642 -0.016562 20 1 0 1.605735 2.643480 0.194166 21 1 0 0.204425 -2.732671 0.026732 22 1 0 -2.126122 -1.967748 0.233714 23 6 0 -3.920932 0.047905 -0.641861 24 8 0 -3.950354 0.890994 -1.702345 25 1 0 -4.472087 0.438098 -2.392104 26 8 0 -4.491318 -1.022179 -0.646160 27 6 0 -3.662889 0.166144 1.854468 28 1 0 -3.044631 0.553387 2.670091 29 1 0 -4.682440 0.547664 1.977804 30 1 0 -3.701221 -0.923504 1.931563 31 1 0 -3.095319 1.689746 0.421299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4419461 0.1957360 0.1890838 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.4054196261 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000429 -0.000002 0.000004 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=819194753. 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. SCF Done: E(RB3LYP) = -767.610571006 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0094 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 0.000077249 -0.000004708 -0.000101277 2 6 -0.000039777 0.000008810 0.000006449 3 6 0.000016436 -0.000022082 0.000000416 4 6 0.000009088 -0.000003035 -0.000013935 5 6 -0.000009540 -0.000001736 0.000010172 6 6 -0.000005242 -0.000002828 0.000016039 7 6 0.000013933 0.000002667 -0.000015635 8 1 -0.000003542 0.000002894 0.000000823 9 6 0.000005484 -0.000002279 -0.000004831 10 6 -0.000004144 -0.000003110 -0.000002293 11 6 0.000006439 0.000018590 0.000009804 12 6 -0.000000614 -0.000009118 -0.000017368 13 1 -0.000000652 -0.000003652 0.000001266 14 8 -0.000015186 -0.000004313 0.000007041 15 6 0.000014484 -0.000015210 0.000002502 16 1 -0.000004598 -0.000003981 0.000001950 17 1 -0.000001641 -0.000000473 -0.000002859 18 1 -0.000005258 -0.000001481 0.000002880 19 1 0.000000590 -0.000000304 0.000000706 20 1 0.000000564 0.000003452 -0.000001845 21 1 -0.000001943 -0.000002851 0.000002280 22 1 -0.000004834 0.000004782 0.000006003 23 6 -0.000015878 -0.000025690 0.000016662 24 8 -0.000003317 0.000002752 0.000007650 25 1 0.000004267 -0.000001330 -0.000000965 26 8 -0.000008887 -0.000002376 0.000003409 27 6 -0.000006328 0.000043469 0.000098843 28 1 -0.000020040 0.000022505 -0.000020642 29 1 -0.000002843 0.000006601 -0.000012344 30 1 0.000010800 0.000012607 -0.000023103 31 1 -0.000005069 -0.000018574 0.000022200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101277 RMS 0.000020259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086816 RMS 0.000010312 Search for a local minimum. Step number 27 out of a maximum of 167 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 17 19 20 21 22 23 24 25 26 27 DE= -1.83D-07 DEPred=-2.39D-07 R= 7.65D-01 Trust test= 7.65D-01 RLast= 8.63D-03 DXMaxT set to 2.67D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00241 0.00369 0.00381 0.01347 Eigenvalues --- 0.01531 0.01727 0.01743 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01770 Eigenvalues --- 0.01784 0.01819 0.01862 0.02020 0.02341 Eigenvalues --- 0.02691 0.04616 0.05481 0.05822 0.06931 Eigenvalues --- 0.09019 0.09463 0.09613 0.10267 0.13958 Eigenvalues --- 0.15297 0.15603 0.15901 0.15990 0.15999 Eigenvalues --- 0.16002 0.16020 0.16049 0.16106 0.16214 Eigenvalues --- 0.16513 0.16682 0.17219 0.18243 0.21308 Eigenvalues --- 0.22254 0.22667 0.23300 0.23659 0.24016 Eigenvalues --- 0.24465 0.24777 0.25279 0.26683 0.28209 Eigenvalues --- 0.29856 0.31986 0.32443 0.33800 0.34615 Eigenvalues --- 0.34727 0.34782 0.34798 0.34811 0.34812 Eigenvalues --- 0.34813 0.34815 0.34855 0.34962 0.35029 Eigenvalues --- 0.35096 0.35575 0.36668 0.37758 0.38799 Eigenvalues --- 0.39004 0.40591 0.41343 0.41702 0.41742 Eigenvalues --- 0.41749 0.41847 0.42011 0.44600 0.45290 Eigenvalues --- 0.56790 0.75634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.42873184D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19697 -0.05009 -0.43239 0.24086 0.04464 Iteration 1 RMS(Cart)= 0.00029680 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88541 0.00001 0.00006 0.00004 0.00010 2.88551 R2 2.87927 -0.00005 -0.00010 -0.00010 -0.00020 2.87907 R3 2.90792 -0.00009 -0.00016 -0.00006 -0.00022 2.90769 R4 2.06896 -0.00001 -0.00003 0.00000 -0.00003 2.06893 R5 2.69277 0.00001 0.00003 0.00001 0.00004 2.69280 R6 2.60445 -0.00001 -0.00002 0.00000 -0.00001 2.60444 R7 2.59589 0.00000 0.00000 -0.00001 -0.00001 2.59589 R8 2.05293 -0.00001 -0.00001 -0.00001 -0.00002 2.05291 R9 2.69057 0.00001 0.00000 0.00002 0.00002 2.69059 R10 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R11 2.70872 0.00000 -0.00001 0.00000 -0.00001 2.70871 R12 2.67027 0.00000 0.00000 -0.00001 -0.00001 2.67027 R13 2.68482 0.00002 0.00000 0.00003 0.00003 2.68486 R14 2.67712 0.00000 0.00000 -0.00001 -0.00001 2.67711 R15 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 R16 2.60510 0.00001 0.00000 0.00002 0.00001 2.60511 R17 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R18 2.68283 0.00001 0.00002 0.00000 0.00002 2.68285 R19 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R20 2.61512 0.00001 0.00000 0.00002 0.00002 2.61514 R21 2.58265 0.00001 0.00002 0.00001 0.00003 2.58268 R22 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R23 2.68012 0.00000 0.00000 -0.00002 -0.00002 2.68010 R24 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R25 2.07522 0.00000 0.00000 0.00000 0.00001 2.07523 R26 2.07521 0.00000 0.00000 0.00000 0.00001 2.07522 R27 2.56077 0.00000 0.00002 -0.00003 -0.00001 2.56075 R28 2.29151 -0.00001 -0.00001 0.00000 -0.00001 2.29150 R29 1.84487 0.00000 0.00001 -0.00001 0.00000 1.84486 R30 2.06788 -0.00001 -0.00002 0.00000 -0.00002 2.06786 R31 2.07031 0.00001 0.00004 0.00001 0.00005 2.07036 R32 2.06555 0.00000 -0.00001 0.00000 -0.00001 2.06555 A1 1.90966 0.00002 0.00010 0.00001 0.00011 1.90977 A2 1.96078 -0.00002 -0.00027 0.00005 -0.00022 1.96056 A3 1.88230 -0.00001 -0.00012 -0.00006 -0.00018 1.88212 A4 1.92419 0.00000 0.00004 0.00006 0.00011 1.92429 A5 1.87126 0.00001 0.00025 -0.00001 0.00024 1.87150 A6 1.91306 0.00000 0.00002 -0.00006 -0.00004 1.91302 A7 2.10017 -0.00001 0.00000 -0.00004 -0.00004 2.10013 A8 2.10806 0.00001 0.00003 0.00002 0.00005 2.10811 A9 2.07471 0.00000 -0.00003 0.00002 -0.00001 2.07470 A10 2.11246 0.00000 0.00001 -0.00001 0.00000 2.11246 A11 2.07733 0.00000 0.00002 0.00000 0.00002 2.07735 A12 2.09331 0.00000 -0.00003 0.00001 -0.00002 2.09329 A13 2.11383 0.00000 0.00000 0.00001 0.00001 2.11384 A14 2.09654 0.00000 -0.00001 0.00001 0.00001 2.09655 A15 2.07281 0.00000 0.00001 -0.00002 -0.00001 2.07279 A16 2.06192 0.00000 -0.00001 0.00000 -0.00001 2.06192 A17 2.13728 0.00000 0.00001 0.00000 0.00001 2.13729 A18 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A19 2.08106 0.00000 0.00001 -0.00001 0.00000 2.08106 A20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06439 A21 2.13773 0.00000 -0.00001 0.00001 0.00000 2.13773 A22 2.12233 0.00000 0.00002 -0.00001 0.00001 2.12234 A23 2.09400 0.00000 -0.00001 0.00003 0.00002 2.09401 A24 2.06685 0.00000 -0.00001 -0.00002 -0.00003 2.06682 A25 2.12153 0.00000 0.00000 0.00001 0.00001 2.12154 A26 2.07513 0.00000 -0.00002 0.00000 -0.00002 2.07511 A27 2.08652 0.00000 0.00001 -0.00001 0.00001 2.08653 A28 2.09265 0.00000 0.00000 0.00000 0.00001 2.09265 A29 2.08645 0.00000 0.00000 0.00000 0.00001 2.08645 A30 2.10409 0.00000 -0.00001 -0.00001 -0.00001 2.10408 A31 2.09404 -0.00001 -0.00002 -0.00002 -0.00004 2.09400 A32 2.15924 0.00001 0.00000 0.00001 0.00001 2.15925 A33 2.02991 0.00000 0.00002 0.00001 0.00002 2.02993 A34 2.10978 0.00001 0.00001 0.00001 0.00003 2.10980 A35 2.09947 0.00000 -0.00002 0.00000 -0.00001 2.09946 A36 2.07394 0.00000 0.00000 -0.00002 -0.00001 2.07392 A37 2.07269 0.00002 0.00005 0.00001 0.00007 2.07276 A38 1.84637 0.00001 0.00002 0.00002 0.00004 1.84641 A39 1.95088 0.00000 0.00001 -0.00002 -0.00001 1.95088 A40 1.95078 0.00001 0.00001 0.00001 0.00002 1.95081 A41 1.90432 0.00000 -0.00001 0.00000 -0.00001 1.90431 A42 1.90449 0.00000 -0.00001 -0.00001 -0.00001 1.90448 A43 1.90540 0.00000 -0.00002 -0.00001 -0.00003 1.90537 A44 1.95387 0.00000 -0.00004 0.00003 -0.00001 1.95386 A45 2.19251 0.00000 0.00001 -0.00004 -0.00002 2.19249 A46 2.13654 0.00001 0.00003 0.00000 0.00003 2.13657 A47 1.85032 -0.00001 0.00011 -0.00012 -0.00001 1.85031 A48 1.91880 -0.00002 -0.00004 -0.00002 -0.00006 1.91873 A49 1.93595 -0.00001 -0.00001 -0.00006 -0.00007 1.93588 A50 1.93394 0.00001 0.00000 0.00008 0.00008 1.93402 A51 1.89510 0.00000 -0.00014 0.00000 -0.00014 1.89496 A52 1.89655 0.00002 0.00027 0.00004 0.00031 1.89686 A53 1.88240 0.00000 -0.00008 -0.00004 -0.00012 1.88228 D1 -0.98584 0.00000 -0.00008 -0.00006 -0.00014 -0.98598 D2 2.17940 0.00000 -0.00001 0.00009 0.00009 2.17948 D3 1.15730 0.00000 -0.00014 0.00007 -0.00008 1.15722 D4 -1.96065 0.00001 -0.00007 0.00022 0.00015 -1.96050 D5 -3.01576 -0.00001 -0.00037 -0.00002 -0.00039 -3.01614 D6 0.14948 -0.00001 -0.00029 0.00013 -0.00016 0.14932 D7 -1.56090 -0.00001 -0.00044 0.00046 0.00002 -1.56087 D8 1.55641 0.00000 -0.00030 0.00038 0.00007 1.55649 D9 2.55752 0.00000 -0.00019 0.00035 0.00016 2.55768 D10 -0.60836 0.00001 -0.00006 0.00026 0.00021 -0.60815 D11 0.47601 0.00000 -0.00040 0.00040 0.00000 0.47602 D12 -2.68986 0.00000 -0.00026 0.00031 0.00005 -2.68981 D13 0.99458 0.00000 0.00003 -0.00011 -0.00008 0.99449 D14 3.09079 -0.00001 -0.00018 -0.00016 -0.00034 3.09045 D15 -1.10216 -0.00002 -0.00029 -0.00019 -0.00048 -1.10264 D16 3.12951 0.00001 -0.00001 -0.00001 -0.00002 3.12950 D17 -1.05746 0.00000 -0.00021 -0.00007 -0.00028 -1.05774 D18 1.03278 -0.00001 -0.00033 -0.00010 -0.00042 1.03236 D19 -1.09777 0.00002 0.00034 -0.00002 0.00032 -1.09745 D20 0.99845 0.00001 0.00013 -0.00008 0.00006 0.99850 D21 3.08868 0.00000 0.00002 -0.00011 -0.00009 3.08859 D22 -3.10991 0.00000 0.00008 0.00003 0.00011 -3.10980 D23 0.04626 0.00000 0.00002 0.00027 0.00028 0.04654 D24 0.00849 0.00000 0.00001 -0.00012 -0.00011 0.00838 D25 -3.11853 0.00000 -0.00006 0.00012 0.00006 -3.11847 D26 3.10754 0.00000 -0.00008 -0.00013 -0.00021 3.10732 D27 -0.03017 0.00000 -0.00009 -0.00003 -0.00012 -0.03029 D28 -0.01075 0.00000 -0.00001 0.00002 0.00001 -0.01074 D29 3.13473 0.00000 -0.00001 0.00011 0.00010 3.13483 D30 -0.00030 0.00000 -0.00002 0.00014 0.00012 -0.00018 D31 -3.13834 0.00000 -0.00002 0.00012 0.00011 -3.13823 D32 3.12659 0.00000 0.00005 -0.00011 -0.00006 3.12654 D33 -0.01145 0.00000 0.00005 -0.00012 -0.00007 -0.01152 D34 -0.00554 0.00000 0.00002 -0.00005 -0.00003 -0.00557 D35 3.13924 0.00000 0.00002 -0.00006 -0.00004 3.13920 D36 3.13255 0.00000 0.00002 -0.00004 -0.00001 3.13253 D37 -0.00586 0.00000 0.00002 -0.00004 -0.00003 -0.00588 D38 0.00331 0.00000 -0.00002 -0.00005 -0.00007 0.00324 D39 -3.13789 0.00000 -0.00003 -0.00001 -0.00004 -3.13793 D40 -3.14137 0.00000 -0.00002 -0.00004 -0.00006 -3.14143 D41 0.00061 0.00000 -0.00003 0.00000 -0.00003 0.00058 D42 3.13839 0.00000 0.00001 -0.00001 0.00000 3.13839 D43 -0.00259 0.00000 -0.00001 0.00001 0.00001 -0.00258 D44 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 D45 -3.14095 0.00000 -0.00001 0.00001 -0.00001 -3.14096 D46 0.00492 0.00000 0.00001 0.00006 0.00008 0.00499 D47 -3.14050 0.00000 0.00002 -0.00003 -0.00001 -3.14051 D48 -3.13708 0.00000 0.00002 0.00003 0.00005 -3.13703 D49 0.00068 0.00000 0.00003 -0.00007 -0.00004 0.00064 D50 -0.00084 0.00000 0.00001 0.00002 0.00002 -0.00082 D51 3.14097 0.00000 0.00005 -0.00007 -0.00002 3.14095 D52 3.14115 0.00000 -0.00001 0.00005 0.00005 3.14120 D53 -0.00022 0.00000 0.00004 -0.00003 0.00001 -0.00021 D54 0.00042 0.00000 0.00004 -0.00001 0.00003 0.00045 D55 -3.14150 0.00000 0.00007 -0.00007 0.00001 -3.14150 D56 -3.14139 0.00000 0.00000 0.00008 0.00007 -3.14132 D57 -0.00013 0.00000 0.00003 0.00002 0.00005 -0.00009 D58 0.00025 0.00000 -0.00006 -0.00001 -0.00008 0.00017 D59 3.14129 0.00000 0.00009 -0.00002 0.00008 3.14136 D60 -3.14101 0.00000 -0.00010 0.00005 -0.00005 -3.14106 D61 0.00003 0.00000 0.00006 0.00004 0.00010 0.00013 D62 -0.00046 0.00000 0.00004 0.00003 0.00007 -0.00040 D63 3.14053 0.00000 0.00006 0.00000 0.00006 3.14058 D64 -3.14155 0.00000 -0.00010 0.00003 -0.00008 3.14156 D65 -0.00056 0.00000 -0.00009 0.00001 -0.00008 -0.00064 D66 -0.00098 0.00000 0.00004 0.00012 0.00016 -0.00083 D67 3.14008 0.00001 0.00019 0.00011 0.00030 3.14038 D68 3.14043 0.00000 -0.00012 0.00022 0.00010 3.14053 D69 -1.07207 0.00000 -0.00012 0.00023 0.00011 -1.07196 D70 1.06959 0.00000 -0.00013 0.00021 0.00008 1.06967 D71 3.09259 0.00001 0.00010 0.00005 0.00015 3.09274 D72 -0.02562 0.00000 -0.00003 0.00014 0.00011 -0.02551 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-4.801388D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0 ! ! R2 R(1,23) 1.5236 -DE/DX = -0.0001 ! ! R3 R(1,27) 1.5388 -DE/DX = -0.0001 ! ! R4 R(1,31) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3782 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3737 -DE/DX = 0.0 ! ! R8 R(3,22) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4238 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4334 -DE/DX = 0.0 ! ! R12 R(5,12) 1.413 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4207 -DE/DX = 0.0 ! ! R14 R(6,9) 1.4167 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3786 -DE/DX = 0.0 ! ! R17 R(9,20) 1.0876 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4197 -DE/DX = 0.0 ! ! R19 R(10,19) 1.084 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3839 -DE/DX = 0.0 ! ! R21 R(11,14) 1.3667 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0861 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4183 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R25 R(15,17) 1.0982 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R27 R(23,24) 1.3551 -DE/DX = 0.0 ! ! R28 R(23,26) 1.2126 -DE/DX = 0.0 ! ! R29 R(24,25) 0.9763 -DE/DX = 0.0 ! ! R30 R(27,28) 1.0943 -DE/DX = 0.0 ! ! R31 R(27,29) 1.0956 -DE/DX = 0.0 ! ! R32 R(27,30) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,23) 109.4153 -DE/DX = 0.0 ! ! A2 A(2,1,27) 112.3445 -DE/DX = 0.0 ! ! A3 A(2,1,31) 107.848 -DE/DX = 0.0 ! ! A4 A(23,1,27) 110.2477 -DE/DX = 0.0 ! ! A5 A(23,1,31) 107.2151 -DE/DX = 0.0 ! ! A6 A(27,1,31) 109.6102 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.331 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7831 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8723 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0349 -DE/DX = 0.0 ! ! A11 A(2,3,22) 119.0221 -DE/DX = 0.0 ! ! A12 A(4,3,22) 119.9378 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.1136 -DE/DX = 0.0 ! ! A14 A(3,4,21) 120.1231 -DE/DX = 0.0 ! ! A15 A(5,4,21) 118.763 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.1396 -DE/DX = 0.0 ! ! A17 A(4,5,12) 122.4573 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.4029 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.2359 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.2813 -DE/DX = 0.0 ! ! A21 A(7,6,9) 122.4828 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6008 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9771 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4218 -DE/DX = 0.0 ! ! A25 A(6,9,10) 121.5547 -DE/DX = 0.0 ! ! A26 A(6,9,20) 118.8963 -DE/DX = 0.0 ! ! A27 A(10,9,20) 119.549 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.8999 -DE/DX = 0.0 ! ! A29 A(9,10,19) 119.5445 -DE/DX = 0.0 ! ! A30 A(11,10,19) 120.5555 -DE/DX = 0.0 ! ! A31 A(10,11,12) 119.9797 -DE/DX = 0.0 ! ! A32 A(10,11,14) 123.7151 -DE/DX = 0.0 ! ! A33 A(12,11,14) 116.3053 -DE/DX = 0.0 ! ! A34 A(5,12,11) 120.8814 -DE/DX = 0.0 ! ! A35 A(5,12,13) 120.2907 -DE/DX = 0.0 ! ! A36 A(11,12,13) 118.8278 -DE/DX = 0.0 ! ! A37 A(11,14,15) 118.7564 -DE/DX = 0.0 ! ! A38 A(14,15,16) 105.7894 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.7774 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.7717 -DE/DX = 0.0 ! ! A41 A(16,15,17) 109.1097 -DE/DX = 0.0 ! ! A42 A(16,15,18) 109.1194 -DE/DX = 0.0 ! ! A43 A(17,15,18) 109.1711 -DE/DX = 0.0 ! ! A44 A(1,23,24) 111.9486 -DE/DX = 0.0 ! ! A45 A(1,23,26) 125.6216 -DE/DX = 0.0 ! ! A46 A(24,23,26) 122.4147 -DE/DX = 0.0 ! ! A47 A(23,24,25) 106.0156 -DE/DX = 0.0 ! ! A48 A(1,27,28) 109.9389 -DE/DX = 0.0 ! ! A49 A(1,27,29) 110.9218 -DE/DX = 0.0 ! ! A50 A(1,27,30) 110.8063 -DE/DX = 0.0 ! ! A51 A(28,27,29) 108.5812 -DE/DX = 0.0 ! ! A52 A(28,27,30) 108.6643 -DE/DX = 0.0 ! ! A53 A(29,27,30) 107.8534 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -56.4847 -DE/DX = 0.0 ! ! D2 D(23,1,2,7) 124.8701 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 66.3084 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) -112.3367 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) -172.7902 -DE/DX = 0.0 ! ! D6 D(31,1,2,7) 8.5646 -DE/DX = 0.0 ! ! D7 D(2,1,23,24) -89.4328 -DE/DX = 0.0 ! ! D8 D(2,1,23,26) 89.1759 -DE/DX = 0.0 ! ! D9 D(27,1,23,24) 146.535 -DE/DX = 0.0 ! ! D10 D(27,1,23,26) -34.8563 -DE/DX = 0.0 ! ! D11 D(31,1,23,24) 27.2736 -DE/DX = 0.0 ! ! D12 D(31,1,23,26) -154.1177 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 56.985 -DE/DX = 0.0 ! ! D14 D(2,1,27,29) 177.0893 -DE/DX = 0.0 ! ! D15 D(2,1,27,30) -63.1491 -DE/DX = 0.0 ! ! D16 D(23,1,27,28) 179.3079 -DE/DX = 0.0 ! ! D17 D(23,1,27,29) -60.5877 -DE/DX = 0.0 ! ! D18 D(23,1,27,30) 59.1738 -DE/DX = 0.0 ! ! D19 D(31,1,27,28) -62.8976 -DE/DX = 0.0 ! ! D20 D(31,1,27,29) 57.2067 -DE/DX = 0.0 ! ! D21 D(31,1,27,30) 176.9683 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -178.1845 -DE/DX = 0.0 ! ! D23 D(1,2,3,22) 2.6505 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.4863 -DE/DX = 0.0 ! ! D25 D(7,2,3,22) -178.6786 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 178.0487 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -1.7287 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.616 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.6067 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0169 -DE/DX = 0.0 ! ! D31 D(2,3,4,21) -179.8134 -DE/DX = 0.0 ! ! D32 D(22,3,4,5) 179.1404 -DE/DX = 0.0 ! ! D33 D(22,3,4,21) -0.6561 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.3175 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 179.8652 -DE/DX = 0.0 ! ! D36 D(21,4,5,6) 179.4818 -DE/DX = 0.0 ! ! D37 D(21,4,5,12) -0.3356 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.1896 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) -179.788 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) -179.9873 -DE/DX = 0.0 ! ! D41 D(12,5,6,9) 0.0352 -DE/DX = 0.0 ! ! D42 D(4,5,12,11) 179.8166 -DE/DX = 0.0 ! ! D43 D(4,5,12,13) -0.1482 -DE/DX = 0.0 ! ! D44 D(6,5,12,11) 0.0015 -DE/DX = 0.0 ! ! D45 D(6,5,12,13) -179.9634 -DE/DX = 0.0 ! ! D46 D(5,6,7,2) 0.2817 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) -179.9376 -DE/DX = 0.0 ! ! D48 D(9,6,7,2) -179.7417 -DE/DX = 0.0 ! ! D49 D(9,6,7,8) 0.039 -DE/DX = 0.0 ! ! D50 D(5,6,9,10) -0.0483 -DE/DX = 0.0 ! ! D51 D(5,6,9,20) 179.9642 -DE/DX = 0.0 ! ! D52 D(7,6,9,10) 179.9749 -DE/DX = 0.0 ! ! D53 D(7,6,9,20) -0.0125 -DE/DX = 0.0 ! ! D54 D(6,9,10,11) 0.0241 -DE/DX = 0.0 ! ! D55 D(6,9,10,19) -179.995 -DE/DX = 0.0 ! ! D56 D(20,9,10,11) -179.9885 -DE/DX = 0.0 ! ! D57 D(20,9,10,19) -0.0076 -DE/DX = 0.0 ! ! D58 D(9,10,11,12) 0.0141 -DE/DX = 0.0 ! ! D59 D(9,10,11,14) 179.9825 -DE/DX = 0.0 ! ! D60 D(19,10,11,12) -179.9667 -DE/DX = 0.0 ! ! D61 D(19,10,11,14) 0.0018 -DE/DX = 0.0 ! ! D62 D(10,11,12,5) -0.0266 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 179.9388 -DE/DX = 0.0 ! ! D64 D(14,11,12,5) 180.0027 -DE/DX = 0.0 ! ! D65 D(14,11,12,13) -0.0319 -DE/DX = 0.0 ! ! D66 D(10,11,14,15) -0.0563 -DE/DX = 0.0 ! ! D67 D(12,11,14,15) 179.9132 -DE/DX = 0.0 ! ! D68 D(11,14,15,16) 179.9332 -DE/DX = 0.0 ! ! D69 D(11,14,15,17) -61.425 -DE/DX = 0.0 ! ! D70 D(11,14,15,18) 61.2828 -DE/DX = 0.0 ! ! D71 D(1,23,24,25) 177.1924 -DE/DX = 0.0 ! ! D72 D(26,23,24,25) -1.468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004906 -0.415774 0.031882 2 6 0 -0.031415 -0.339173 1.556623 3 6 0 1.147693 -0.605511 2.311111 4 6 0 1.131282 -0.576945 3.684403 5 6 0 -0.063356 -0.280144 4.399886 6 6 0 -1.251409 -0.004081 3.646936 7 6 0 -1.197418 -0.039807 2.227664 8 1 0 -2.107062 0.172923 1.669120 9 6 0 -2.440708 0.296098 4.355744 10 6 0 -2.471529 0.325007 5.733655 11 6 0 -1.291650 0.050171 6.473844 12 6 0 -0.113118 -0.245845 5.811641 13 1 0 0.778595 -0.452122 6.396413 14 8 0 -1.233710 0.057702 7.839276 15 6 0 -2.411579 0.356587 8.570537 16 1 0 -2.129013 0.303115 9.623632 17 1 0 -2.783649 1.365748 8.348935 18 1 0 -3.208780 -0.372799 8.374548 19 1 0 -3.399592 0.558480 6.242754 20 1 0 -3.347844 0.507718 3.794416 21 1 0 2.040505 -0.779548 4.245353 22 1 0 2.073162 -0.820426 1.784325 23 6 0 1.068580 0.523440 -0.503834 24 8 0 0.584500 1.768453 -0.731653 25 1 0 1.346015 2.303895 -1.025736 26 8 0 2.231154 0.233767 -0.690781 27 6 0 0.237378 -1.847351 -0.477824 28 1 0 -0.529011 -2.519711 -0.080305 29 1 0 0.200757 -1.884442 -1.572144 30 1 0 1.218970 -2.210704 -0.162868 31 1 0 -0.968483 -0.051759 -0.339195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526894 0.000000 3 C 2.561127 1.424951 0.000000 4 C 3.828552 2.436360 1.373687 0.000000 5 C 4.370500 2.844056 2.436285 1.423786 0.000000 6 C 3.846021 2.443375 2.811020 2.450876 1.433393 7 C 2.526835 1.378216 2.413821 2.798830 2.462195 8 H 2.728768 2.140844 3.407572 3.887228 3.440798 9 C 5.013549 3.747445 4.227297 3.737916 2.446591 10 C 6.256453 4.882918 5.067389 4.241839 2.818589 11 C 6.585719 5.091055 4.869153 3.747647 2.432923 12 C 5.783270 4.256826 3.738010 2.486625 1.413048 13 H 6.412679 4.908406 4.104808 2.737694 2.173609 14 O 7.917672 6.408959 6.055702 4.822751 3.648735 15 C 8.904900 7.439372 7.264603 6.107180 4.828447 16 H 9.850397 8.359970 8.064451 6.832165 5.647536 17 H 8.948106 7.524431 7.469714 6.392073 5.069906 18 H 8.936819 7.522027 7.469825 6.393378 5.069538 19 H 7.144788 5.840396 6.122948 5.325708 3.902553 20 H 5.117102 4.089455 4.863057 4.609899 3.431499 21 H 4.697805 3.422872 2.137450 1.087381 2.167836 22 H 2.748303 2.170875 1.086364 2.134647 3.420201 23 C 1.523643 2.489893 3.033926 4.330832 5.096420 24 O 2.387726 3.171379 3.900167 5.030051 5.563197 25 H 3.215609 3.943564 4.431537 5.525464 6.172597 26 O 2.438055 3.240108 3.299944 4.583580 5.607475 27 C 1.538803 2.546728 3.185750 4.442649 5.132118 28 H 2.171133 2.771620 3.492044 4.550157 5.030368 29 H 2.184532 3.497276 4.196668 5.496063 6.189400 30 H 2.181186 2.832444 2.949966 4.180712 5.117631 31 H 1.094846 2.134204 3.436418 4.568826 4.830145 6 7 8 9 10 6 C 0.000000 7 C 1.420747 0.000000 8 H 2.162228 1.088430 0.000000 9 C 1.416668 2.487433 2.710063 0.000000 10 C 2.439547 3.748122 4.083676 1.378558 0.000000 11 C 2.827715 4.248178 4.874970 2.422222 1.419693 12 C 2.457662 3.750073 4.616456 2.798394 2.427767 13 H 3.446923 4.631749 5.573598 3.884336 3.406829 14 O 4.192832 5.612576 6.232724 3.694410 2.457089 15 C 5.071284 6.470189 6.910573 4.215327 2.837691 16 H 6.048592 7.462293 7.955608 5.277106 3.905089 17 H 5.131568 6.477783 6.819130 4.148172 2.832005 18 H 5.130066 6.476160 6.817211 4.145859 2.829274 19 H 3.416056 4.618275 4.768377 2.132864 1.083970 20 H 2.163037 2.716399 2.483648 1.087552 2.135874 21 H 3.434551 3.886184 4.974584 4.609822 4.877861 22 H 3.897244 3.391550 4.298174 5.313553 6.128902 23 C 4.784299 3.593477 3.863845 5.998523 7.174818 24 O 5.067986 3.899051 3.943848 6.099289 7.295413 25 H 5.822991 4.748326 4.871040 6.879742 8.011180 26 O 5.567819 4.510795 4.938923 6.877325 7.962219 27 C 4.756866 3.556054 3.766600 5.927048 7.116164 28 H 4.554401 3.453029 3.577850 5.591233 6.757804 29 H 5.734399 4.449282 4.479350 6.846309 8.086870 30 H 5.048422 4.033159 4.483342 6.332074 7.403958 31 H 3.996443 2.577076 2.319520 4.932636 6.267424 11 12 13 14 15 11 C 0.000000 12 C 1.383862 0.000000 13 H 2.131715 1.086122 0.000000 14 O 1.366681 2.336486 2.528070 0.000000 15 C 2.396717 3.641064 3.944367 1.418256 0.000000 16 H 3.268995 4.347006 4.409026 2.011399 1.091656 17 H 2.733637 4.020799 4.450457 2.091184 1.098158 18 H 2.732575 4.020912 4.451794 2.091112 1.098155 19 H 2.180641 3.410821 4.301414 2.736915 2.536829 20 H 3.408316 3.885937 4.971838 4.586172 4.869370 21 H 4.093637 2.715914 2.515290 4.933330 6.310235 22 H 5.837079 4.618360 4.804468 6.954778 8.218937 23 C 7.381237 6.470969 6.974899 8.667464 9.720265 24 O 7.641441 6.881771 7.468464 8.927115 9.874239 25 H 8.263186 7.441772 7.937625 9.502041 10.488087 26 O 7.985969 6.928718 7.266959 9.208591 10.360601 27 C 7.366424 6.499619 7.035248 8.658376 9.682311 28 H 7.081156 6.329175 6.923339 8.358194 9.308824 29 H 8.408800 7.569928 8.116855 9.716194 10.710765 30 H 7.447195 6.428833 6.805198 8.671540 9.800216 31 H 6.821460 6.213059 6.970006 8.183502 9.035075 16 17 18 19 20 16 H 0.000000 17 H 1.783982 0.000000 18 H 1.784087 1.789955 0.000000 19 H 3.620762 2.338176 2.334146 0.000000 20 H 5.958790 4.668852 4.666076 2.449411 0.000000 21 H 6.890786 6.686863 6.691090 5.947653 5.558300 22 H 8.965231 8.453525 8.457561 7.192358 5.932263 23 C 10.622557 9.691267 9.895692 8.092109 6.162791 24 O 10.804735 9.693486 10.094396 8.122769 6.126833 25 H 11.379279 10.286821 10.783144 8.854276 6.963650 26 O 11.198348 10.399332 10.589665 8.937821 7.163607 27 C 10.595458 9.867233 9.613262 8.011351 6.054106 28 H 10.232045 9.551558 9.125510 7.595825 5.667856 29 H 11.642965 10.858095 10.622932 8.944440 6.864034 30 H 10.644429 10.062940 9.791341 8.368482 6.626138 31 H 10.036468 8.988201 9.002850 7.043063 4.802198 21 22 23 24 25 21 H 0.000000 22 H 2.461584 0.000000 23 C 5.019680 2.837399 0.000000 24 O 5.777789 3.904940 1.355099 0.000000 25 H 6.146081 4.264571 1.875999 0.976262 0.000000 26 O 5.042675 2.694890 1.212616 2.251311 2.276202 27 C 5.167192 3.089012 2.512414 3.641286 4.331528 28 H 5.323710 3.624323 3.463010 4.478003 5.260868 29 H 6.200704 3.987971 2.773499 3.767934 4.376340 30 H 4.706967 2.540488 2.759424 4.069368 4.598074 31 H 5.531886 3.788376 2.123108 2.424655 3.373032 26 27 28 29 30 26 O 0.000000 27 C 2.889905 0.000000 28 H 3.946243 1.094276 0.000000 29 H 3.063678 1.095561 1.778120 0.000000 30 H 2.697897 1.093044 1.777003 1.768972 0.000000 31 H 3.231535 2.167365 2.520108 2.499203 3.078488 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074760 0.597899 0.499623 2 6 0 -1.627799 0.143247 0.323551 3 6 0 -1.316226 -1.243743 0.225237 4 6 0 -0.016243 -1.670703 0.103727 5 6 0 1.063003 -0.742609 0.071565 6 6 0 0.756054 0.654565 0.162677 7 6 0 -0.599955 1.060588 0.284779 8 1 0 -0.818026 2.124831 0.351945 9 6 0 1.827289 1.580895 0.126372 10 6 0 3.136450 1.165586 0.007881 11 6 0 3.434132 -0.219672 -0.081415 12 6 0 2.410489 -1.150384 -0.049704 13 1 0 2.659390 -2.205236 -0.120386 14 8 0 4.701448 -0.717073 -0.201074 15 6 0 5.789992 0.191198 -0.240656 16 1 0 6.686750 -0.423899 -0.336549 17 1 0 5.724547 0.868242 -1.102792 18 1 0 5.858264 0.785527 0.680244 19 1 0 3.930895 1.902642 -0.016562 20 1 0 1.605735 2.643480 0.194166 21 1 0 0.204425 -2.732671 0.026732 22 1 0 -2.126122 -1.967748 0.233714 23 6 0 -3.920932 0.047905 -0.641861 24 8 0 -3.950354 0.890994 -1.702345 25 1 0 -4.472087 0.438098 -2.392104 26 8 0 -4.491318 -1.022179 -0.646160 27 6 0 -3.662889 0.166144 1.854468 28 1 0 -3.044631 0.553387 2.670091 29 1 0 -4.682440 0.547664 1.977804 30 1 0 -3.701221 -0.923504 1.931563 31 1 0 -3.095319 1.689746 0.421299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4419461 0.1957360 0.1890838 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19618 -19.17831 -19.13862 -10.31866 -10.24868 Alpha occ. eigenvalues -- -10.24328 -10.20962 -10.19830 -10.19669 -10.19469 Alpha occ. eigenvalues -- -10.19333 -10.19321 -10.18919 -10.18700 -10.18621 Alpha occ. eigenvalues -- -10.18153 -10.18054 -1.10406 -1.06398 -1.01320 Alpha occ. eigenvalues -- -0.87168 -0.83145 -0.79054 -0.77156 -0.73444 Alpha occ. eigenvalues -- -0.72907 -0.68890 -0.66925 -0.62814 -0.60737 Alpha occ. eigenvalues -- -0.59673 -0.56996 -0.53162 -0.51602 -0.50551 Alpha occ. eigenvalues -- -0.48902 -0.47502 -0.46964 -0.46388 -0.45998 Alpha occ. eigenvalues -- -0.44363 -0.43629 -0.42151 -0.41591 -0.40889 Alpha occ. eigenvalues -- -0.40289 -0.39196 -0.38743 -0.38343 -0.37195 Alpha occ. eigenvalues -- -0.35836 -0.34786 -0.34255 -0.33427 -0.32239 Alpha occ. eigenvalues -- -0.31681 -0.29994 -0.27893 -0.26822 -0.23144 Alpha occ. eigenvalues -- -0.20102 Alpha virt. eigenvalues -- -0.03763 -0.00563 0.01597 0.03709 0.07768 Alpha virt. eigenvalues -- 0.09232 0.10173 0.10687 0.10987 0.12047 Alpha virt. eigenvalues -- 0.13260 0.14072 0.14700 0.15451 0.16481 Alpha virt. eigenvalues -- 0.16861 0.17909 0.18676 0.20139 0.20280 Alpha virt. eigenvalues -- 0.20855 0.21340 0.23295 0.24830 0.25655 Alpha virt. eigenvalues -- 0.28183 0.29569 0.30609 0.33272 0.33501 Alpha virt. eigenvalues -- 0.34417 0.36066 0.37054 0.40303 0.47873 Alpha virt. eigenvalues -- 0.49287 0.49472 0.50180 0.50758 0.51983 Alpha virt. eigenvalues -- 0.52382 0.53299 0.54645 0.54749 0.55090 Alpha virt. eigenvalues -- 0.56536 0.56817 0.57280 0.57569 0.58762 Alpha virt. eigenvalues -- 0.59637 0.60178 0.61464 0.61660 0.61817 Alpha virt. eigenvalues -- 0.63259 0.63525 0.66041 0.66671 0.67176 Alpha virt. eigenvalues -- 0.67703 0.69892 0.73002 0.73809 0.74025 Alpha virt. eigenvalues -- 0.75068 0.77238 0.79117 0.80075 0.81453 Alpha virt. eigenvalues -- 0.82313 0.83307 0.83907 0.84477 0.84770 Alpha virt. eigenvalues -- 0.85426 0.86223 0.86492 0.87253 0.88672 Alpha virt. eigenvalues -- 0.90649 0.91581 0.92235 0.92867 0.93703 Alpha virt. eigenvalues -- 0.93943 0.94634 0.96426 0.97478 0.99597 Alpha virt. eigenvalues -- 1.00384 1.01615 1.02801 1.04565 1.05072 Alpha virt. eigenvalues -- 1.05489 1.08912 1.09711 1.10960 1.12289 Alpha virt. eigenvalues -- 1.14305 1.16956 1.18044 1.20177 1.23175 Alpha virt. eigenvalues -- 1.24389 1.24656 1.24915 1.29145 1.33543 Alpha virt. eigenvalues -- 1.35211 1.37370 1.38542 1.40073 1.42549 Alpha virt. eigenvalues -- 1.43200 1.44180 1.46622 1.46959 1.48481 Alpha virt. eigenvalues -- 1.49286 1.49983 1.51039 1.52481 1.52746 Alpha virt. eigenvalues -- 1.53600 1.58990 1.64978 1.69366 1.70196 Alpha virt. eigenvalues -- 1.73037 1.75028 1.76956 1.79118 1.79849 Alpha virt. eigenvalues -- 1.80660 1.83362 1.84244 1.84803 1.85333 Alpha virt. eigenvalues -- 1.87451 1.89338 1.90113 1.90998 1.92818 Alpha virt. eigenvalues -- 1.93455 1.95176 1.96038 1.96714 1.97184 Alpha virt. eigenvalues -- 1.99703 2.01740 2.01983 2.04353 2.05488 Alpha virt. eigenvalues -- 2.06870 2.09244 2.10970 2.11193 2.14218 Alpha virt. eigenvalues -- 2.16778 2.17358 2.20101 2.21496 2.22512 Alpha virt. eigenvalues -- 2.25577 2.27177 2.27487 2.27902 2.31569 Alpha virt. eigenvalues -- 2.31651 2.34098 2.34166 2.37002 2.38379 Alpha virt. eigenvalues -- 2.39237 2.40691 2.43401 2.48372 2.50242 Alpha virt. eigenvalues -- 2.52835 2.56538 2.57643 2.63607 2.63625 Alpha virt. eigenvalues -- 2.67480 2.67721 2.68861 2.71284 2.74855 Alpha virt. eigenvalues -- 2.78311 2.80089 2.82272 2.83990 2.85651 Alpha virt. eigenvalues -- 2.88912 2.91800 2.96291 2.98822 3.02051 Alpha virt. eigenvalues -- 3.07955 3.09879 3.17070 3.36441 3.48697 Alpha virt. eigenvalues -- 3.86789 4.04912 4.08793 4.11270 4.14113 Alpha virt. eigenvalues -- 4.14436 4.20064 4.21749 4.27179 4.29238 Alpha virt. eigenvalues -- 4.31578 4.33939 4.41596 4.47778 4.59746 Alpha virt. eigenvalues -- 4.66080 4.84560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250919 0.352593 -0.069507 0.005358 0.000850 0.005351 2 C 0.352593 4.720460 0.475588 -0.014786 -0.028843 -0.000504 3 C -0.069507 0.475588 5.044395 0.495254 -0.011794 -0.043964 4 C 0.005358 -0.014786 0.495254 5.121166 0.445019 -0.022197 5 C 0.000850 -0.028843 -0.011794 0.445019 4.691976 0.487846 6 C 0.005351 -0.000504 -0.043964 -0.022197 0.487846 4.720443 7 C -0.035776 0.524790 -0.032356 -0.077621 -0.037433 0.407521 8 H -0.010862 -0.043296 0.006172 0.000227 0.004464 -0.043770 9 C -0.000250 0.007594 -0.000340 0.015275 -0.025827 0.445772 10 C 0.000002 -0.000284 0.000047 -0.000538 -0.039621 -0.007734 11 C 0.000000 0.000028 -0.000302 0.007195 0.010149 -0.034312 12 C 0.000002 -0.000419 0.008258 -0.088024 0.428617 -0.037312 13 H 0.000000 0.000009 0.000195 -0.008357 -0.042428 0.004669 14 O 0.000000 0.000000 0.000000 -0.000072 0.001853 0.000368 15 C 0.000000 0.000000 0.000000 0.000003 -0.000035 -0.000039 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 18 H 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000002 19 H 0.000000 0.000003 0.000000 0.000009 0.000918 0.002430 20 H -0.000005 0.000105 0.000015 -0.000206 0.004631 -0.036719 21 H -0.000184 0.003107 -0.041421 0.351942 -0.039143 0.004484 22 H -0.009626 -0.039766 0.349256 -0.034482 0.002661 0.000724 23 C 0.313085 -0.029352 -0.001869 0.000294 -0.000002 -0.000118 24 O -0.093836 0.003985 -0.000523 -0.000018 0.000000 0.000004 25 H 0.010982 -0.000281 -0.000103 -0.000003 0.000000 0.000000 26 O -0.079880 -0.007914 0.000802 0.000190 0.000000 0.000001 27 C 0.342608 -0.039694 -0.003934 0.000075 0.000005 -0.000188 28 H -0.030509 -0.001362 -0.000247 -0.000065 -0.000004 -0.000051 29 H -0.029298 0.004541 0.000052 0.000001 0.000000 0.000002 30 H -0.027003 -0.007557 0.004366 0.000057 -0.000008 0.000019 31 H 0.345373 -0.036867 0.006587 -0.000076 -0.000012 0.000385 7 8 9 10 11 12 1 C -0.035776 -0.010862 -0.000250 0.000002 0.000000 0.000002 2 C 0.524790 -0.043296 0.007594 -0.000284 0.000028 -0.000419 3 C -0.032356 0.006172 -0.000340 0.000047 -0.000302 0.008258 4 C -0.077621 0.000227 0.015275 -0.000538 0.007195 -0.088024 5 C -0.037433 0.004464 -0.025827 -0.039621 0.010149 0.428617 6 C 0.407521 -0.043770 0.445772 -0.007734 -0.034312 -0.037312 7 C 5.246043 0.347128 -0.085946 0.008774 -0.000727 0.015249 8 H 0.347128 0.608694 -0.008059 0.000154 0.000011 -0.000171 9 C -0.085946 -0.008059 5.125614 0.469461 0.009828 -0.068783 10 C 0.008774 0.000154 0.469461 5.135904 0.425906 -0.057986 11 C -0.000727 0.000011 0.009828 0.425906 4.548905 0.507446 12 C 0.015249 -0.000171 -0.068783 -0.057986 0.507446 5.260178 13 H -0.000125 0.000003 -0.000169 0.007394 -0.038525 0.343487 14 O 0.000001 0.000000 0.003833 -0.057464 0.270605 -0.048839 15 C 0.000000 0.000000 0.000475 -0.006517 -0.042724 0.003793 16 H 0.000000 0.000000 0.000003 0.000252 0.003219 -0.000090 17 H 0.000000 0.000000 -0.000179 0.003778 -0.004273 0.000058 18 H 0.000000 0.000000 -0.000178 0.003797 -0.004331 0.000051 19 H -0.000173 -0.000012 -0.034542 0.351656 -0.042903 0.004173 20 H -0.008438 0.006657 0.350269 -0.041877 0.002939 0.000675 21 H 0.000845 0.000022 -0.000197 0.000010 0.000130 -0.007814 22 H 0.005578 -0.000171 0.000009 0.000000 0.000003 -0.000170 23 C 0.000036 0.000184 0.000001 0.000000 0.000000 0.000000 24 O -0.000166 -0.000022 0.000000 0.000000 0.000000 0.000000 25 H 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 26 O -0.000027 -0.000001 0.000000 0.000000 0.000000 0.000000 27 C -0.002030 0.000164 0.000004 0.000000 0.000000 0.000000 28 H 0.001540 0.000087 -0.000001 0.000000 0.000000 0.000000 29 H -0.000002 -0.000019 0.000000 0.000000 0.000000 0.000000 30 H -0.000065 0.000004 0.000000 0.000000 0.000000 0.000000 31 H -0.009050 0.007304 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000195 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.008357 -0.000072 0.000003 0.000000 0.000000 0.000000 5 C -0.042428 0.001853 -0.000035 0.000001 0.000004 0.000005 6 C 0.004669 0.000368 -0.000039 0.000000 -0.000001 -0.000002 7 C -0.000125 0.000001 0.000000 0.000000 0.000000 0.000000 8 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000169 0.003833 0.000475 0.000003 -0.000179 -0.000178 10 C 0.007394 -0.057464 -0.006517 0.000252 0.003778 0.003797 11 C -0.038525 0.270605 -0.042724 0.003219 -0.004273 -0.004331 12 C 0.343487 -0.048839 0.003793 -0.000090 0.000058 0.000051 13 H 0.591571 0.000367 -0.000223 -0.000028 0.000030 0.000029 14 O 0.000367 8.202431 0.248844 -0.033737 -0.035307 -0.035292 15 C -0.000223 0.248844 4.892392 0.386991 0.362831 0.362765 16 H -0.000028 -0.033737 0.386991 0.536080 -0.031872 -0.031837 17 H 0.000030 -0.035307 0.362831 -0.031872 0.600687 -0.049602 18 H 0.000029 -0.035292 0.362765 -0.031837 -0.049602 0.600901 19 H -0.000167 -0.007481 0.006253 -0.000102 0.001823 0.001825 20 H 0.000019 -0.000050 -0.000006 0.000000 0.000003 0.000003 21 H 0.005735 -0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000005 -0.000184 -0.009626 0.313085 -0.093836 2 C 0.000003 0.000105 0.003107 -0.039766 -0.029352 0.003985 3 C 0.000000 0.000015 -0.041421 0.349256 -0.001869 -0.000523 4 C 0.000009 -0.000206 0.351942 -0.034482 0.000294 -0.000018 5 C 0.000918 0.004631 -0.039143 0.002661 -0.000002 0.000000 6 C 0.002430 -0.036719 0.004484 0.000724 -0.000118 0.000004 7 C -0.000173 -0.008438 0.000845 0.005578 0.000036 -0.000166 8 H -0.000012 0.006657 0.000022 -0.000171 0.000184 -0.000022 9 C -0.034542 0.350269 -0.000197 0.000009 0.000001 0.000000 10 C 0.351656 -0.041877 0.000010 0.000000 0.000000 0.000000 11 C -0.042903 0.002939 0.000130 0.000003 0.000000 0.000000 12 C 0.004173 0.000675 -0.007814 -0.000170 0.000000 0.000000 13 H -0.000167 0.000019 0.005735 -0.000011 0.000000 0.000000 14 O -0.007481 -0.000050 -0.000001 0.000000 0.000000 0.000000 15 C 0.006253 -0.000006 0.000000 0.000000 0.000000 0.000000 16 H -0.000102 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.001823 0.000003 0.000000 0.000000 0.000000 0.000000 18 H 0.001825 0.000003 0.000000 0.000000 0.000000 0.000000 19 H 0.588165 -0.005281 0.000000 0.000000 0.000000 0.000000 20 H -0.005281 0.595290 0.000002 0.000000 0.000000 0.000000 21 H 0.000000 0.000002 0.594826 -0.004754 -0.000001 0.000000 22 H 0.000000 0.000000 -0.004754 0.564314 0.002380 0.000097 23 C 0.000000 0.000000 -0.000001 0.002380 4.376391 0.294205 24 O 0.000000 0.000000 0.000000 0.000097 0.294205 8.228342 25 H 0.000000 0.000000 0.000000 -0.000009 -0.009358 0.216874 26 O 0.000000 0.000000 0.000000 0.008621 0.544856 -0.086047 27 C 0.000000 0.000000 0.000001 0.000429 -0.044482 0.002548 28 H 0.000000 0.000000 0.000000 0.000025 0.005347 -0.000050 29 H 0.000000 0.000000 0.000000 -0.000065 -0.001505 0.000070 30 H 0.000000 0.000000 0.000004 0.002193 -0.007721 0.000104 31 H 0.000000 0.000001 0.000003 0.000064 -0.031898 0.004108 25 26 27 28 29 30 1 C 0.010982 -0.079880 0.342608 -0.030509 -0.029298 -0.027003 2 C -0.000281 -0.007914 -0.039694 -0.001362 0.004541 -0.007557 3 C -0.000103 0.000802 -0.003934 -0.000247 0.000052 0.004366 4 C -0.000003 0.000190 0.000075 -0.000065 0.000001 0.000057 5 C 0.000000 0.000000 0.000005 -0.000004 0.000000 -0.000008 6 C 0.000000 0.000001 -0.000188 -0.000051 0.000002 0.000019 7 C 0.000001 -0.000027 -0.002030 0.001540 -0.000002 -0.000065 8 H 0.000002 -0.000001 0.000164 0.000087 -0.000019 0.000004 9 C 0.000000 0.000000 0.000004 -0.000001 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000004 22 H -0.000009 0.008621 0.000429 0.000025 -0.000065 0.002193 23 C -0.009358 0.544856 -0.044482 0.005347 -0.001505 -0.007721 24 O 0.216874 -0.086047 0.002548 -0.000050 0.000070 0.000104 25 H 0.364805 0.010813 -0.000371 0.000005 -0.000015 -0.000006 26 O 0.010813 8.065191 0.001783 0.000265 0.000245 0.006241 27 C -0.000371 0.001783 5.114588 0.366316 0.366527 0.373643 28 H 0.000005 0.000265 0.366316 0.565108 -0.028753 -0.027338 29 H -0.000015 0.000245 0.366527 -0.028753 0.567781 -0.027372 30 H -0.000006 0.006241 0.373643 -0.027338 -0.027372 0.532969 31 H -0.000547 0.003331 -0.039934 -0.002854 -0.003229 0.004835 31 1 C 0.345373 2 C -0.036867 3 C 0.006587 4 C -0.000076 5 C -0.000012 6 C 0.000385 7 C -0.009050 8 H 0.007304 9 C -0.000007 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000001 21 H 0.000003 22 H 0.000064 23 C -0.031898 24 O 0.004108 25 H -0.000547 26 O 0.003331 27 C -0.039934 28 H -0.002854 29 H -0.003229 30 H 0.004835 31 H 0.595044 Mulliken charges: 1 1 C -0.240387 2 C 0.158120 3 C -0.184627 4 C -0.195620 5 C 0.146150 6 C 0.146895 7 C -0.267570 8 H 0.125106 9 C -0.203662 10 C -0.195113 11 C 0.381734 12 C -0.262380 13 H 0.136524 14 O -0.510060 15 C -0.214802 16 H 0.171122 17 H 0.152022 18 H 0.151867 19 H 0.133406 20 H 0.131975 21 H 0.132407 22 H 0.152701 23 C 0.589527 24 O -0.569675 25 H 0.407210 26 O -0.468471 27 C -0.438056 28 H 0.152541 29 H 0.151040 30 H 0.172634 31 H 0.157441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082945 2 C 0.158120 3 C -0.031926 4 C -0.063213 5 C 0.146150 6 C 0.146895 7 C -0.142464 9 C -0.071687 10 C -0.061707 11 C 0.381734 12 C -0.125856 14 O -0.510060 15 C 0.260209 23 C 0.589527 24 O -0.162465 26 O -0.468471 27 C 0.038159 Electronic spatial extent (au): = 5701.8808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9596 Y= 2.2768 Z= -0.1868 Tot= 3.0098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9153 YY= -95.1556 ZZ= -96.7979 XY= -0.2941 XZ= 1.3368 YZ= 0.5791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7076 YY= -2.5326 ZZ= -4.1750 XY= -0.2941 XZ= 1.3368 YZ= 0.5791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.2566 YYY= -2.1974 ZZZ= -27.4523 XYY= 9.6814 XXY= 60.2587 XXZ= -24.5411 XZZ= -32.6502 YZZ= -0.5305 YYZ= 1.4755 XYZ= 0.1697 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5504.2962 YYYY= -654.7322 ZZZZ= -391.5110 XXXY= -39.7996 XXXZ= 101.4745 YYYX= -6.7070 YYYZ= 1.2813 ZZZX= 112.4922 ZZZY= -4.4673 XXYY= -1198.4557 XXZZ= -996.2063 YYZZ= -203.4020 XXYZ= -17.5225 YYXZ= -6.6725 ZZXY= -4.9634 N-N= 1.123405419626D+03 E-N=-4.033557377205D+03 KE= 7.604908962955D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C14H14O3\BESSELMAN\20-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H14O3 (S)-Napro xen\\0,1\C,-0.0049057862,-0.4157743591,0.0318818137\C,-0.0314146069,-0 .3391725872,1.5566226287\C,1.1476931943,-0.6055107518,2.3111114386\C,1 .1312820933,-0.576945425,3.6844028804\C,-0.0633555668,-0.2801438686,4. 3998861056\C,-1.2514085369,-0.0040814905,3.6469358027\C,-1.1974178046, -0.0398069134,2.2276643252\H,-2.1070624279,0.1729230667,1.6691199197\C ,-2.4407075688,0.2960977023,4.3557442249\C,-2.4715290875,0.3250068728, 5.73365478\C,-1.2916503203,0.0501712189,6.4738437044\C,-0.1131183073,- 0.2458445275,5.8116414409\H,0.7785945271,-0.4521217156,6.3964132053\O, -1.2337095617,0.0577017771,7.8392756396\C,-2.4115786515,0.3565867423,8 .5705367418\H,-2.129013321,0.3031148784,9.6236324046\H,-2.7836485268,1 .3657481726,8.3489350921\H,-3.2087801464,-0.3727986323,8.3745482125\H, -3.3995915224,0.5584804004,6.2427541003\H,-3.3478438052,0.5077177474,3 .7944157063\H,2.0405046326,-0.7795480838,4.2453529307\H,2.0731624406,- 0.8204264929,1.784324958\C,1.0685800831,0.5234399627,-0.5038337826\O,0 .5845002867,1.7684530277,-0.7316530063\H,1.3460150742,2.3038952314,-1. 0257355667\O,2.2311543511,0.2337668385,-0.6907810201\C,0.2373779538,-1 .8473514504,-0.4778239194\H,-0.5290111476,-2.5197106462,-0.0803045013\ H,0.2007570329,-1.8844421406,-1.5721438326\H,1.2189701941,-2.210704056 7,-0.1628682746\H,-0.9684833432,-0.0517589893,-0.3391949114\\Version=E M64L-G09RevD.01\State=1-A\HF=-767.610571\RMSD=5.863e-09\RMSF=2.026e-05 \Dipole=-1.0516473,0.3223203,0.4385509\Quadrupole=-0.957587,-3.2734351 ,4.2310221,0.3424488,-2.1756803,-0.7925368\PG=C01 [X(C14H14O3)]\\@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 3 hours 55 minutes 32.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 06:38:50 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" --------------------- C14H14O3 (S)-Naproxen --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0049057862,-0.4157743591,0.0318818137 C,0,-0.0314146069,-0.3391725872,1.5566226287 C,0,1.1476931943,-0.6055107518,2.3111114386 C,0,1.1312820933,-0.576945425,3.6844028804 C,0,-0.0633555668,-0.2801438686,4.3998861056 C,0,-1.2514085369,-0.0040814905,3.6469358027 C,0,-1.1974178046,-0.0398069134,2.2276643252 H,0,-2.1070624279,0.1729230667,1.6691199197 C,0,-2.4407075688,0.2960977023,4.3557442249 C,0,-2.4715290875,0.3250068728,5.73365478 C,0,-1.2916503203,0.0501712189,6.4738437044 C,0,-0.1131183073,-0.2458445275,5.8116414409 H,0,0.7785945271,-0.4521217156,6.3964132053 O,0,-1.2337095617,0.0577017771,7.8392756396 C,0,-2.4115786515,0.3565867423,8.5705367418 H,0,-2.129013321,0.3031148784,9.6236324046 H,0,-2.7836485268,1.3657481726,8.3489350921 H,0,-3.2087801464,-0.3727986323,8.3745482125 H,0,-3.3995915224,0.5584804004,6.2427541003 H,0,-3.3478438052,0.5077177474,3.7944157063 H,0,2.0405046326,-0.7795480838,4.2453529307 H,0,2.0731624406,-0.8204264929,1.784324958 C,0,1.0685800831,0.5234399627,-0.5038337826 O,0,0.5845002867,1.7684530277,-0.7316530063 H,0,1.3460150742,2.3038952314,-1.0257355667 O,0,2.2311543511,0.2337668385,-0.6907810201 C,0,0.2373779538,-1.8473514504,-0.4778239194 H,0,-0.5290111476,-2.5197106462,-0.0803045013 H,0,0.2007570329,-1.8844421406,-1.5721438326 H,0,1.2189701941,-2.2107040567,-0.1628682746 H,0,-0.9684833432,-0.0517589893,-0.3391949114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.5236 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.5388 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.425 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3782 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3737 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4238 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0874 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4334 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.413 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4207 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.4167 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3786 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.0876 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4197 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.084 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.3839 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.3667 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0861 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4183 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.0917 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.3551 calculate D2E/DX2 analytically ! ! R28 R(23,26) 1.2126 calculate D2E/DX2 analytically ! ! R29 R(24,25) 0.9763 calculate D2E/DX2 analytically ! ! R30 R(27,28) 1.0943 calculate D2E/DX2 analytically ! ! R31 R(27,29) 1.0956 calculate D2E/DX2 analytically ! ! R32 R(27,30) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 109.4153 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 112.3445 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 107.848 calculate D2E/DX2 analytically ! ! A4 A(23,1,27) 110.2477 calculate D2E/DX2 analytically ! ! A5 A(23,1,31) 107.2151 calculate D2E/DX2 analytically ! ! A6 A(27,1,31) 109.6102 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.331 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7831 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8723 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0349 calculate D2E/DX2 analytically ! ! A11 A(2,3,22) 119.0221 calculate D2E/DX2 analytically ! ! A12 A(4,3,22) 119.9378 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.1136 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 120.1231 calculate D2E/DX2 analytically ! ! A15 A(5,4,21) 118.763 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.1396 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 122.4573 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.4029 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.2359 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.2813 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 122.4828 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.6008 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.9771 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.4218 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 121.5547 calculate D2E/DX2 analytically ! ! A26 A(6,9,20) 118.8963 calculate D2E/DX2 analytically ! ! A27 A(10,9,20) 119.549 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.8999 calculate D2E/DX2 analytically ! ! A29 A(9,10,19) 119.5445 calculate D2E/DX2 analytically ! ! A30 A(11,10,19) 120.5555 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 119.9797 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 123.7151 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 116.3053 calculate D2E/DX2 analytically ! ! A34 A(5,12,11) 120.8814 calculate D2E/DX2 analytically ! ! A35 A(5,12,13) 120.2907 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 118.8278 calculate D2E/DX2 analytically ! ! A37 A(11,14,15) 118.7564 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 105.7894 calculate D2E/DX2 analytically ! ! A39 A(14,15,17) 111.7774 calculate D2E/DX2 analytically ! ! A40 A(14,15,18) 111.7717 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 109.1097 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 109.1194 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 109.1711 calculate D2E/DX2 analytically ! ! A44 A(1,23,24) 111.9486 calculate D2E/DX2 analytically ! ! A45 A(1,23,26) 125.6216 calculate D2E/DX2 analytically ! ! A46 A(24,23,26) 122.4147 calculate D2E/DX2 analytically ! ! A47 A(23,24,25) 106.0156 calculate D2E/DX2 analytically ! ! A48 A(1,27,28) 109.9389 calculate D2E/DX2 analytically ! ! A49 A(1,27,29) 110.9218 calculate D2E/DX2 analytically ! ! A50 A(1,27,30) 110.8063 calculate D2E/DX2 analytically ! ! A51 A(28,27,29) 108.5812 calculate D2E/DX2 analytically ! ! A52 A(28,27,30) 108.6643 calculate D2E/DX2 analytically ! ! A53 A(29,27,30) 107.8534 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) -56.4847 calculate D2E/DX2 analytically ! ! D2 D(23,1,2,7) 124.8701 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) 66.3084 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,7) -112.3367 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,3) -172.7902 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,7) 8.5646 calculate D2E/DX2 analytically ! ! D7 D(2,1,23,24) -89.4328 calculate D2E/DX2 analytically ! ! D8 D(2,1,23,26) 89.1759 calculate D2E/DX2 analytically ! ! D9 D(27,1,23,24) 146.535 calculate D2E/DX2 analytically ! ! D10 D(27,1,23,26) -34.8563 calculate D2E/DX2 analytically ! ! D11 D(31,1,23,24) 27.2736 calculate D2E/DX2 analytically ! ! D12 D(31,1,23,26) -154.1177 calculate D2E/DX2 analytically ! ! D13 D(2,1,27,28) 56.985 calculate D2E/DX2 analytically ! ! D14 D(2,1,27,29) 177.0893 calculate D2E/DX2 analytically ! ! D15 D(2,1,27,30) -63.1491 calculate D2E/DX2 analytically ! ! D16 D(23,1,27,28) 179.3079 calculate D2E/DX2 analytically ! ! D17 D(23,1,27,29) -60.5877 calculate D2E/DX2 analytically ! ! D18 D(23,1,27,30) 59.1738 calculate D2E/DX2 analytically ! ! D19 D(31,1,27,28) -62.8976 calculate D2E/DX2 analytically ! ! D20 D(31,1,27,29) 57.2067 calculate D2E/DX2 analytically ! ! D21 D(31,1,27,30) 176.9683 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -178.1845 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,22) 2.6505 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 0.4863 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,22) -178.6786 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) 178.0487 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) -1.7287 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) -0.616 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) 179.6067 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -0.0169 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,21) -179.8134 calculate D2E/DX2 analytically ! ! D32 D(22,3,4,5) 179.1404 calculate D2E/DX2 analytically ! ! D33 D(22,3,4,21) -0.6561 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.3175 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) 179.8652 calculate D2E/DX2 analytically ! ! D36 D(21,4,5,6) 179.4818 calculate D2E/DX2 analytically ! ! D37 D(21,4,5,12) -0.3356 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 0.1896 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) -179.788 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,7) -179.9873 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,9) 0.0352 calculate D2E/DX2 analytically ! ! D42 D(4,5,12,11) 179.8166 calculate D2E/DX2 analytically ! ! D43 D(4,5,12,13) -0.1482 calculate D2E/DX2 analytically ! ! D44 D(6,5,12,11) 0.0015 calculate D2E/DX2 analytically ! ! D45 D(6,5,12,13) -179.9634 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,2) 0.2817 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,8) -179.9376 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,2) -179.7417 calculate D2E/DX2 analytically ! ! D49 D(9,6,7,8) 0.039 calculate D2E/DX2 analytically ! ! D50 D(5,6,9,10) -0.0483 calculate D2E/DX2 analytically ! ! D51 D(5,6,9,20) 179.9642 calculate D2E/DX2 analytically ! ! D52 D(7,6,9,10) 179.9749 calculate D2E/DX2 analytically ! ! D53 D(7,6,9,20) -0.0125 calculate D2E/DX2 analytically ! ! D54 D(6,9,10,11) 0.0241 calculate D2E/DX2 analytically ! ! D55 D(6,9,10,19) -179.995 calculate D2E/DX2 analytically ! ! D56 D(20,9,10,11) -179.9885 calculate D2E/DX2 analytically ! ! D57 D(20,9,10,19) -0.0076 calculate D2E/DX2 analytically ! ! D58 D(9,10,11,12) 0.0141 calculate D2E/DX2 analytically ! ! D59 D(9,10,11,14) 179.9825 calculate D2E/DX2 analytically ! ! D60 D(19,10,11,12) -179.9667 calculate D2E/DX2 analytically ! ! D61 D(19,10,11,14) 0.0018 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,5) -0.0266 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 179.9388 calculate D2E/DX2 analytically ! ! D64 D(14,11,12,5) -179.9973 calculate D2E/DX2 analytically ! ! D65 D(14,11,12,13) -0.0319 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,15) -0.0563 calculate D2E/DX2 analytically ! ! D67 D(12,11,14,15) 179.9132 calculate D2E/DX2 analytically ! ! D68 D(11,14,15,16) 179.9332 calculate D2E/DX2 analytically ! ! D69 D(11,14,15,17) -61.425 calculate D2E/DX2 analytically ! ! D70 D(11,14,15,18) 61.2828 calculate D2E/DX2 analytically ! ! D71 D(1,23,24,25) 177.1924 calculate D2E/DX2 analytically ! ! D72 D(26,23,24,25) -1.468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004906 -0.415774 0.031882 2 6 0 -0.031415 -0.339173 1.556623 3 6 0 1.147693 -0.605511 2.311111 4 6 0 1.131282 -0.576945 3.684403 5 6 0 -0.063356 -0.280144 4.399886 6 6 0 -1.251409 -0.004081 3.646936 7 6 0 -1.197418 -0.039807 2.227664 8 1 0 -2.107062 0.172923 1.669120 9 6 0 -2.440708 0.296098 4.355744 10 6 0 -2.471529 0.325007 5.733655 11 6 0 -1.291650 0.050171 6.473844 12 6 0 -0.113118 -0.245845 5.811641 13 1 0 0.778595 -0.452122 6.396413 14 8 0 -1.233710 0.057702 7.839276 15 6 0 -2.411579 0.356587 8.570537 16 1 0 -2.129013 0.303115 9.623632 17 1 0 -2.783649 1.365748 8.348935 18 1 0 -3.208780 -0.372799 8.374548 19 1 0 -3.399592 0.558480 6.242754 20 1 0 -3.347844 0.507718 3.794416 21 1 0 2.040505 -0.779548 4.245353 22 1 0 2.073162 -0.820426 1.784325 23 6 0 1.068580 0.523440 -0.503834 24 8 0 0.584500 1.768453 -0.731653 25 1 0 1.346015 2.303895 -1.025736 26 8 0 2.231154 0.233767 -0.690781 27 6 0 0.237378 -1.847351 -0.477824 28 1 0 -0.529011 -2.519711 -0.080305 29 1 0 0.200757 -1.884442 -1.572144 30 1 0 1.218970 -2.210704 -0.162868 31 1 0 -0.968483 -0.051759 -0.339195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526894 0.000000 3 C 2.561127 1.424951 0.000000 4 C 3.828552 2.436360 1.373687 0.000000 5 C 4.370500 2.844056 2.436285 1.423786 0.000000 6 C 3.846021 2.443375 2.811020 2.450876 1.433393 7 C 2.526835 1.378216 2.413821 2.798830 2.462195 8 H 2.728768 2.140844 3.407572 3.887228 3.440798 9 C 5.013549 3.747445 4.227297 3.737916 2.446591 10 C 6.256453 4.882918 5.067389 4.241839 2.818589 11 C 6.585719 5.091055 4.869153 3.747647 2.432923 12 C 5.783270 4.256826 3.738010 2.486625 1.413048 13 H 6.412679 4.908406 4.104808 2.737694 2.173609 14 O 7.917672 6.408959 6.055702 4.822751 3.648735 15 C 8.904900 7.439372 7.264603 6.107180 4.828447 16 H 9.850397 8.359970 8.064451 6.832165 5.647536 17 H 8.948106 7.524431 7.469714 6.392073 5.069906 18 H 8.936819 7.522027 7.469825 6.393378 5.069538 19 H 7.144788 5.840396 6.122948 5.325708 3.902553 20 H 5.117102 4.089455 4.863057 4.609899 3.431499 21 H 4.697805 3.422872 2.137450 1.087381 2.167836 22 H 2.748303 2.170875 1.086364 2.134647 3.420201 23 C 1.523643 2.489893 3.033926 4.330832 5.096420 24 O 2.387726 3.171379 3.900167 5.030051 5.563197 25 H 3.215609 3.943564 4.431537 5.525464 6.172597 26 O 2.438055 3.240108 3.299944 4.583580 5.607475 27 C 1.538803 2.546728 3.185750 4.442649 5.132118 28 H 2.171133 2.771620 3.492044 4.550157 5.030368 29 H 2.184532 3.497276 4.196668 5.496063 6.189400 30 H 2.181186 2.832444 2.949966 4.180712 5.117631 31 H 1.094846 2.134204 3.436418 4.568826 4.830145 6 7 8 9 10 6 C 0.000000 7 C 1.420747 0.000000 8 H 2.162228 1.088430 0.000000 9 C 1.416668 2.487433 2.710063 0.000000 10 C 2.439547 3.748122 4.083676 1.378558 0.000000 11 C 2.827715 4.248178 4.874970 2.422222 1.419693 12 C 2.457662 3.750073 4.616456 2.798394 2.427767 13 H 3.446923 4.631749 5.573598 3.884336 3.406829 14 O 4.192832 5.612576 6.232724 3.694410 2.457089 15 C 5.071284 6.470189 6.910573 4.215327 2.837691 16 H 6.048592 7.462293 7.955608 5.277106 3.905089 17 H 5.131568 6.477783 6.819130 4.148172 2.832005 18 H 5.130066 6.476160 6.817211 4.145859 2.829274 19 H 3.416056 4.618275 4.768377 2.132864 1.083970 20 H 2.163037 2.716399 2.483648 1.087552 2.135874 21 H 3.434551 3.886184 4.974584 4.609822 4.877861 22 H 3.897244 3.391550 4.298174 5.313553 6.128902 23 C 4.784299 3.593477 3.863845 5.998523 7.174818 24 O 5.067986 3.899051 3.943848 6.099289 7.295413 25 H 5.822991 4.748326 4.871040 6.879742 8.011180 26 O 5.567819 4.510795 4.938923 6.877325 7.962219 27 C 4.756866 3.556054 3.766600 5.927048 7.116164 28 H 4.554401 3.453029 3.577850 5.591233 6.757804 29 H 5.734399 4.449282 4.479350 6.846309 8.086870 30 H 5.048422 4.033159 4.483342 6.332074 7.403958 31 H 3.996443 2.577076 2.319520 4.932636 6.267424 11 12 13 14 15 11 C 0.000000 12 C 1.383862 0.000000 13 H 2.131715 1.086122 0.000000 14 O 1.366681 2.336486 2.528070 0.000000 15 C 2.396717 3.641064 3.944367 1.418256 0.000000 16 H 3.268995 4.347006 4.409026 2.011399 1.091656 17 H 2.733637 4.020799 4.450457 2.091184 1.098158 18 H 2.732575 4.020912 4.451794 2.091112 1.098155 19 H 2.180641 3.410821 4.301414 2.736915 2.536829 20 H 3.408316 3.885937 4.971838 4.586172 4.869370 21 H 4.093637 2.715914 2.515290 4.933330 6.310235 22 H 5.837079 4.618360 4.804468 6.954778 8.218937 23 C 7.381237 6.470969 6.974899 8.667464 9.720265 24 O 7.641441 6.881771 7.468464 8.927115 9.874239 25 H 8.263186 7.441772 7.937625 9.502041 10.488087 26 O 7.985969 6.928718 7.266959 9.208591 10.360601 27 C 7.366424 6.499619 7.035248 8.658376 9.682311 28 H 7.081156 6.329175 6.923339 8.358194 9.308824 29 H 8.408800 7.569928 8.116855 9.716194 10.710765 30 H 7.447195 6.428833 6.805198 8.671540 9.800216 31 H 6.821460 6.213059 6.970006 8.183502 9.035075 16 17 18 19 20 16 H 0.000000 17 H 1.783982 0.000000 18 H 1.784087 1.789955 0.000000 19 H 3.620762 2.338176 2.334146 0.000000 20 H 5.958790 4.668852 4.666076 2.449411 0.000000 21 H 6.890786 6.686863 6.691090 5.947653 5.558300 22 H 8.965231 8.453525 8.457561 7.192358 5.932263 23 C 10.622557 9.691267 9.895692 8.092109 6.162791 24 O 10.804735 9.693486 10.094396 8.122769 6.126833 25 H 11.379279 10.286821 10.783144 8.854276 6.963650 26 O 11.198348 10.399332 10.589665 8.937821 7.163607 27 C 10.595458 9.867233 9.613262 8.011351 6.054106 28 H 10.232045 9.551558 9.125510 7.595825 5.667856 29 H 11.642965 10.858095 10.622932 8.944440 6.864034 30 H 10.644429 10.062940 9.791341 8.368482 6.626138 31 H 10.036468 8.988201 9.002850 7.043063 4.802198 21 22 23 24 25 21 H 0.000000 22 H 2.461584 0.000000 23 C 5.019680 2.837399 0.000000 24 O 5.777789 3.904940 1.355099 0.000000 25 H 6.146081 4.264571 1.875999 0.976262 0.000000 26 O 5.042675 2.694890 1.212616 2.251311 2.276202 27 C 5.167192 3.089012 2.512414 3.641286 4.331528 28 H 5.323710 3.624323 3.463010 4.478003 5.260868 29 H 6.200704 3.987971 2.773499 3.767934 4.376340 30 H 4.706967 2.540488 2.759424 4.069368 4.598074 31 H 5.531886 3.788376 2.123108 2.424655 3.373032 26 27 28 29 30 26 O 0.000000 27 C 2.889905 0.000000 28 H 3.946243 1.094276 0.000000 29 H 3.063678 1.095561 1.778120 0.000000 30 H 2.697897 1.093044 1.777003 1.768972 0.000000 31 H 3.231535 2.167365 2.520108 2.499203 3.078488 31 31 H 0.000000 Stoichiometry C14H14O3 Framework group C1[X(C14H14O3)] Deg. of freedom 87 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 -3.074760 0.597899 0.499623 2 6 0 -1.627799 0.143247 0.323551 3 6 0 -1.316226 -1.243743 0.225237 4 6 0 -0.016243 -1.670703 0.103727 5 6 0 1.063003 -0.742609 0.071565 6 6 0 0.756054 0.654565 0.162677 7 6 0 -0.599955 1.060588 0.284779 8 1 0 -0.818026 2.124831 0.351945 9 6 0 1.827289 1.580895 0.126372 10 6 0 3.136450 1.165586 0.007881 11 6 0 3.434132 -0.219672 -0.081415 12 6 0 2.410489 -1.150384 -0.049704 13 1 0 2.659390 -2.205236 -0.120386 14 8 0 4.701448 -0.717073 -0.201074 15 6 0 5.789992 0.191198 -0.240656 16 1 0 6.686750 -0.423899 -0.336549 17 1 0 5.724547 0.868242 -1.102792 18 1 0 5.858264 0.785527 0.680244 19 1 0 3.930895 1.902642 -0.016562 20 1 0 1.605735 2.643480 0.194166 21 1 0 0.204425 -2.732671 0.026732 22 1 0 -2.126122 -1.967748 0.233714 23 6 0 -3.920932 0.047905 -0.641861 24 8 0 -3.950354 0.890994 -1.702345 25 1 0 -4.472087 0.438098 -2.392104 26 8 0 -4.491318 -1.022179 -0.646160 27 6 0 -3.662889 0.166144 1.854468 28 1 0 -3.044631 0.553387 2.670091 29 1 0 -4.682440 0.547664 1.977804 30 1 0 -3.701221 -0.923504 1.931563 31 1 0 -3.095319 1.689746 0.421299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4419461 0.1957360 0.1890838 Standard basis: 6-31G(d) (6D, 7F) There are 283 symmetry adapted cartesian basis functions of A symmetry. There are 283 symmetry adapted basis functions of A symmetry. 283 basis functions, 532 primitive gaussians, 283 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.4054196261 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 283 RedAO= T EigKep= 2.77D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Initial guess from the checkpoint file: "/scratch/webmo-13362/379052/Gau-12417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=819194753. 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. SCF Done: E(RB3LYP) = -767.610571006 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 283 NBasis= 283 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 283 NOA= 61 NOB= 61 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10558615D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=818940015. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.41D-14 1.04D-09 XBig12= 3.42D+02 1.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.41D-14 1.04D-09 XBig12= 6.50D+01 1.12D+00. 93 vectors produced by pass 2 Test12= 1.41D-14 1.04D-09 XBig12= 6.52D-01 1.01D-01. 93 vectors produced by pass 3 Test12= 1.41D-14 1.04D-09 XBig12= 1.93D-03 3.39D-03. 93 vectors produced by pass 4 Test12= 1.41D-14 1.04D-09 XBig12= 2.80D-06 1.39D-04. 70 vectors produced by pass 5 Test12= 1.41D-14 1.04D-09 XBig12= 2.65D-09 4.56D-06. 11 vectors produced by pass 6 Test12= 1.41D-14 1.04D-09 XBig12= 2.11D-12 1.27D-07. 2 vectors produced by pass 7 Test12= 1.41D-14 1.04D-09 XBig12= 2.06D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 548 with 96 vectors. Isotropic polarizability for W= 0.000000 163.24 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19618 -19.17831 -19.13862 -10.31866 -10.24868 Alpha occ. eigenvalues -- -10.24328 -10.20962 -10.19830 -10.19669 -10.19469 Alpha occ. eigenvalues -- -10.19333 -10.19321 -10.18919 -10.18699 -10.18621 Alpha occ. eigenvalues -- -10.18153 -10.18054 -1.10406 -1.06398 -1.01320 Alpha occ. eigenvalues -- -0.87168 -0.83145 -0.79054 -0.77156 -0.73444 Alpha occ. eigenvalues -- -0.72907 -0.68890 -0.66925 -0.62814 -0.60737 Alpha occ. eigenvalues -- -0.59673 -0.56996 -0.53162 -0.51602 -0.50551 Alpha occ. eigenvalues -- -0.48902 -0.47502 -0.46964 -0.46388 -0.45998 Alpha occ. eigenvalues -- -0.44363 -0.43629 -0.42151 -0.41591 -0.40889 Alpha occ. eigenvalues -- -0.40289 -0.39196 -0.38743 -0.38343 -0.37195 Alpha occ. eigenvalues -- -0.35836 -0.34786 -0.34255 -0.33427 -0.32239 Alpha occ. eigenvalues -- -0.31681 -0.29994 -0.27893 -0.26822 -0.23144 Alpha occ. eigenvalues -- -0.20102 Alpha virt. eigenvalues -- -0.03763 -0.00563 0.01597 0.03709 0.07768 Alpha virt. eigenvalues -- 0.09232 0.10173 0.10687 0.10987 0.12047 Alpha virt. eigenvalues -- 0.13260 0.14072 0.14700 0.15451 0.16481 Alpha virt. eigenvalues -- 0.16861 0.17909 0.18676 0.20139 0.20280 Alpha virt. eigenvalues -- 0.20855 0.21340 0.23295 0.24830 0.25655 Alpha virt. eigenvalues -- 0.28183 0.29569 0.30609 0.33272 0.33501 Alpha virt. eigenvalues -- 0.34417 0.36066 0.37054 0.40303 0.47873 Alpha virt. eigenvalues -- 0.49287 0.49472 0.50180 0.50758 0.51983 Alpha virt. eigenvalues -- 0.52382 0.53299 0.54645 0.54749 0.55090 Alpha virt. eigenvalues -- 0.56536 0.56817 0.57280 0.57569 0.58762 Alpha virt. eigenvalues -- 0.59637 0.60178 0.61464 0.61660 0.61817 Alpha virt. eigenvalues -- 0.63259 0.63525 0.66041 0.66671 0.67176 Alpha virt. eigenvalues -- 0.67702 0.69892 0.73002 0.73809 0.74025 Alpha virt. eigenvalues -- 0.75068 0.77238 0.79117 0.80075 0.81453 Alpha virt. eigenvalues -- 0.82313 0.83307 0.83907 0.84477 0.84770 Alpha virt. eigenvalues -- 0.85426 0.86223 0.86492 0.87253 0.88672 Alpha virt. eigenvalues -- 0.90649 0.91581 0.92235 0.92867 0.93703 Alpha virt. eigenvalues -- 0.93943 0.94634 0.96426 0.97478 0.99597 Alpha virt. eigenvalues -- 1.00384 1.01615 1.02801 1.04565 1.05072 Alpha virt. eigenvalues -- 1.05489 1.08912 1.09711 1.10960 1.12289 Alpha virt. eigenvalues -- 1.14305 1.16956 1.18044 1.20177 1.23175 Alpha virt. eigenvalues -- 1.24389 1.24656 1.24915 1.29145 1.33543 Alpha virt. eigenvalues -- 1.35211 1.37370 1.38542 1.40073 1.42549 Alpha virt. eigenvalues -- 1.43200 1.44180 1.46622 1.46959 1.48481 Alpha virt. eigenvalues -- 1.49286 1.49983 1.51039 1.52481 1.52746 Alpha virt. eigenvalues -- 1.53600 1.58990 1.64978 1.69366 1.70196 Alpha virt. eigenvalues -- 1.73037 1.75028 1.76956 1.79118 1.79849 Alpha virt. eigenvalues -- 1.80660 1.83362 1.84244 1.84803 1.85333 Alpha virt. eigenvalues -- 1.87451 1.89338 1.90113 1.90998 1.92818 Alpha virt. eigenvalues -- 1.93455 1.95176 1.96038 1.96714 1.97184 Alpha virt. eigenvalues -- 1.99703 2.01740 2.01983 2.04353 2.05488 Alpha virt. eigenvalues -- 2.06870 2.09244 2.10970 2.11193 2.14218 Alpha virt. eigenvalues -- 2.16778 2.17358 2.20101 2.21496 2.22512 Alpha virt. eigenvalues -- 2.25577 2.27177 2.27487 2.27902 2.31569 Alpha virt. eigenvalues -- 2.31651 2.34098 2.34166 2.37002 2.38379 Alpha virt. eigenvalues -- 2.39237 2.40691 2.43401 2.48372 2.50242 Alpha virt. eigenvalues -- 2.52835 2.56538 2.57643 2.63607 2.63625 Alpha virt. eigenvalues -- 2.67480 2.67721 2.68861 2.71284 2.74855 Alpha virt. eigenvalues -- 2.78311 2.80089 2.82272 2.83990 2.85651 Alpha virt. eigenvalues -- 2.88912 2.91800 2.96291 2.98822 3.02051 Alpha virt. eigenvalues -- 3.07955 3.09879 3.17070 3.36441 3.48697 Alpha virt. eigenvalues -- 3.86789 4.04912 4.08793 4.11270 4.14113 Alpha virt. eigenvalues -- 4.14436 4.20064 4.21749 4.27179 4.29238 Alpha virt. eigenvalues -- 4.31578 4.33939 4.41596 4.47778 4.59746 Alpha virt. eigenvalues -- 4.66080 4.84560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250919 0.352593 -0.069507 0.005358 0.000850 0.005351 2 C 0.352593 4.720459 0.475588 -0.014786 -0.028843 -0.000504 3 C -0.069507 0.475588 5.044394 0.495254 -0.011794 -0.043964 4 C 0.005358 -0.014786 0.495254 5.121166 0.445019 -0.022197 5 C 0.000850 -0.028843 -0.011794 0.445019 4.691976 0.487846 6 C 0.005351 -0.000504 -0.043964 -0.022197 0.487846 4.720444 7 C -0.035776 0.524790 -0.032356 -0.077621 -0.037433 0.407521 8 H -0.010862 -0.043296 0.006172 0.000227 0.004464 -0.043770 9 C -0.000250 0.007594 -0.000340 0.015275 -0.025827 0.445772 10 C 0.000002 -0.000284 0.000047 -0.000538 -0.039621 -0.007734 11 C 0.000000 0.000028 -0.000302 0.007195 0.010149 -0.034312 12 C 0.000002 -0.000419 0.008258 -0.088024 0.428617 -0.037312 13 H 0.000000 0.000009 0.000195 -0.008357 -0.042428 0.004669 14 O 0.000000 0.000000 0.000000 -0.000072 0.001853 0.000368 15 C 0.000000 0.000000 0.000000 0.000003 -0.000035 -0.000039 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 18 H 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000002 19 H 0.000000 0.000003 0.000000 0.000009 0.000918 0.002430 20 H -0.000005 0.000105 0.000015 -0.000206 0.004631 -0.036719 21 H -0.000184 0.003107 -0.041421 0.351942 -0.039143 0.004484 22 H -0.009626 -0.039766 0.349256 -0.034482 0.002661 0.000724 23 C 0.313085 -0.029352 -0.001869 0.000294 -0.000002 -0.000118 24 O -0.093836 0.003985 -0.000523 -0.000018 0.000000 0.000004 25 H 0.010982 -0.000281 -0.000103 -0.000003 0.000000 0.000000 26 O -0.079880 -0.007914 0.000802 0.000190 0.000000 0.000001 27 C 0.342608 -0.039694 -0.003934 0.000075 0.000005 -0.000188 28 H -0.030509 -0.001362 -0.000247 -0.000065 -0.000004 -0.000051 29 H -0.029298 0.004541 0.000052 0.000001 0.000000 0.000002 30 H -0.027003 -0.007557 0.004366 0.000057 -0.000008 0.000019 31 H 0.345373 -0.036867 0.006587 -0.000076 -0.000012 0.000385 7 8 9 10 11 12 1 C -0.035776 -0.010862 -0.000250 0.000002 0.000000 0.000002 2 C 0.524790 -0.043296 0.007594 -0.000284 0.000028 -0.000419 3 C -0.032356 0.006172 -0.000340 0.000047 -0.000302 0.008258 4 C -0.077621 0.000227 0.015275 -0.000538 0.007195 -0.088024 5 C -0.037433 0.004464 -0.025827 -0.039621 0.010149 0.428617 6 C 0.407521 -0.043770 0.445772 -0.007734 -0.034312 -0.037312 7 C 5.246043 0.347128 -0.085946 0.008774 -0.000727 0.015249 8 H 0.347128 0.608694 -0.008059 0.000154 0.000011 -0.000171 9 C -0.085946 -0.008059 5.125615 0.469461 0.009828 -0.068783 10 C 0.008774 0.000154 0.469461 5.135904 0.425906 -0.057986 11 C -0.000727 0.000011 0.009828 0.425906 4.548906 0.507446 12 C 0.015249 -0.000171 -0.068783 -0.057986 0.507446 5.260178 13 H -0.000125 0.000003 -0.000169 0.007394 -0.038525 0.343488 14 O 0.000001 0.000000 0.003833 -0.057464 0.270605 -0.048839 15 C 0.000000 0.000000 0.000475 -0.006517 -0.042724 0.003793 16 H 0.000000 0.000000 0.000003 0.000252 0.003219 -0.000090 17 H 0.000000 0.000000 -0.000179 0.003778 -0.004273 0.000058 18 H 0.000000 0.000000 -0.000178 0.003797 -0.004331 0.000051 19 H -0.000173 -0.000012 -0.034542 0.351656 -0.042903 0.004173 20 H -0.008438 0.006657 0.350269 -0.041877 0.002939 0.000675 21 H 0.000845 0.000022 -0.000197 0.000010 0.000130 -0.007814 22 H 0.005578 -0.000171 0.000009 0.000000 0.000003 -0.000170 23 C 0.000036 0.000184 0.000001 0.000000 0.000000 0.000000 24 O -0.000166 -0.000022 0.000000 0.000000 0.000000 0.000000 25 H 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 26 O -0.000027 -0.000001 0.000000 0.000000 0.000000 0.000000 27 C -0.002030 0.000164 0.000004 0.000000 0.000000 0.000000 28 H 0.001540 0.000087 -0.000001 0.000000 0.000000 0.000000 29 H -0.000002 -0.000019 0.000000 0.000000 0.000000 0.000000 30 H -0.000065 0.000004 0.000000 0.000000 0.000000 0.000000 31 H -0.009050 0.007304 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000195 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.008357 -0.000072 0.000003 0.000000 0.000000 0.000000 5 C -0.042428 0.001853 -0.000035 0.000001 0.000004 0.000005 6 C 0.004669 0.000368 -0.000039 0.000000 -0.000001 -0.000002 7 C -0.000125 0.000001 0.000000 0.000000 0.000000 0.000000 8 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000169 0.003833 0.000475 0.000003 -0.000179 -0.000178 10 C 0.007394 -0.057464 -0.006517 0.000252 0.003778 0.003797 11 C -0.038525 0.270605 -0.042724 0.003219 -0.004273 -0.004331 12 C 0.343488 -0.048839 0.003793 -0.000090 0.000058 0.000051 13 H 0.591571 0.000367 -0.000223 -0.000028 0.000030 0.000029 14 O 0.000367 8.202431 0.248844 -0.033737 -0.035307 -0.035292 15 C -0.000223 0.248844 4.892392 0.386991 0.362831 0.362765 16 H -0.000028 -0.033737 0.386991 0.536080 -0.031872 -0.031837 17 H 0.000030 -0.035307 0.362831 -0.031872 0.600687 -0.049602 18 H 0.000029 -0.035292 0.362765 -0.031837 -0.049602 0.600901 19 H -0.000167 -0.007481 0.006253 -0.000102 0.001823 0.001825 20 H 0.000019 -0.000050 -0.000006 0.000000 0.000003 0.000003 21 H 0.005735 -0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000005 -0.000184 -0.009626 0.313085 -0.093836 2 C 0.000003 0.000105 0.003107 -0.039766 -0.029352 0.003985 3 C 0.000000 0.000015 -0.041421 0.349256 -0.001869 -0.000523 4 C 0.000009 -0.000206 0.351942 -0.034482 0.000294 -0.000018 5 C 0.000918 0.004631 -0.039143 0.002661 -0.000002 0.000000 6 C 0.002430 -0.036719 0.004484 0.000724 -0.000118 0.000004 7 C -0.000173 -0.008438 0.000845 0.005578 0.000036 -0.000166 8 H -0.000012 0.006657 0.000022 -0.000171 0.000184 -0.000022 9 C -0.034542 0.350269 -0.000197 0.000009 0.000001 0.000000 10 C 0.351656 -0.041877 0.000010 0.000000 0.000000 0.000000 11 C -0.042903 0.002939 0.000130 0.000003 0.000000 0.000000 12 C 0.004173 0.000675 -0.007814 -0.000170 0.000000 0.000000 13 H -0.000167 0.000019 0.005735 -0.000011 0.000000 0.000000 14 O -0.007481 -0.000050 -0.000001 0.000000 0.000000 0.000000 15 C 0.006253 -0.000006 0.000000 0.000000 0.000000 0.000000 16 H -0.000102 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.001823 0.000003 0.000000 0.000000 0.000000 0.000000 18 H 0.001825 0.000003 0.000000 0.000000 0.000000 0.000000 19 H 0.588165 -0.005281 0.000000 0.000000 0.000000 0.000000 20 H -0.005281 0.595290 0.000002 0.000000 0.000000 0.000000 21 H 0.000000 0.000002 0.594826 -0.004754 -0.000001 0.000000 22 H 0.000000 0.000000 -0.004754 0.564314 0.002380 0.000097 23 C 0.000000 0.000000 -0.000001 0.002380 4.376390 0.294205 24 O 0.000000 0.000000 0.000000 0.000097 0.294205 8.228343 25 H 0.000000 0.000000 0.000000 -0.000009 -0.009358 0.216874 26 O 0.000000 0.000000 0.000000 0.008621 0.544856 -0.086047 27 C 0.000000 0.000000 0.000001 0.000429 -0.044482 0.002548 28 H 0.000000 0.000000 0.000000 0.000025 0.005347 -0.000050 29 H 0.000000 0.000000 0.000000 -0.000065 -0.001505 0.000070 30 H 0.000000 0.000000 0.000004 0.002193 -0.007721 0.000104 31 H 0.000000 0.000001 0.000003 0.000064 -0.031899 0.004108 25 26 27 28 29 30 1 C 0.010982 -0.079880 0.342608 -0.030509 -0.029298 -0.027003 2 C -0.000281 -0.007914 -0.039694 -0.001362 0.004541 -0.007557 3 C -0.000103 0.000802 -0.003934 -0.000247 0.000052 0.004366 4 C -0.000003 0.000190 0.000075 -0.000065 0.000001 0.000057 5 C 0.000000 0.000000 0.000005 -0.000004 0.000000 -0.000008 6 C 0.000000 0.000001 -0.000188 -0.000051 0.000002 0.000019 7 C 0.000001 -0.000027 -0.002030 0.001540 -0.000002 -0.000065 8 H 0.000002 -0.000001 0.000164 0.000087 -0.000019 0.000004 9 C 0.000000 0.000000 0.000004 -0.000001 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000004 22 H -0.000009 0.008621 0.000429 0.000025 -0.000065 0.002193 23 C -0.009358 0.544856 -0.044482 0.005347 -0.001505 -0.007721 24 O 0.216874 -0.086047 0.002548 -0.000050 0.000070 0.000104 25 H 0.364805 0.010813 -0.000371 0.000005 -0.000015 -0.000006 26 O 0.010813 8.065191 0.001783 0.000265 0.000245 0.006241 27 C -0.000371 0.001783 5.114588 0.366316 0.366527 0.373643 28 H 0.000005 0.000265 0.366316 0.565108 -0.028753 -0.027338 29 H -0.000015 0.000245 0.366527 -0.028753 0.567781 -0.027372 30 H -0.000006 0.006241 0.373643 -0.027338 -0.027372 0.532969 31 H -0.000547 0.003331 -0.039935 -0.002854 -0.003229 0.004835 31 1 C 0.345373 2 C -0.036867 3 C 0.006587 4 C -0.000076 5 C -0.000012 6 C 0.000385 7 C -0.009050 8 H 0.007304 9 C -0.000007 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000001 21 H 0.000003 22 H 0.000064 23 C -0.031899 24 O 0.004108 25 H -0.000547 26 O 0.003331 27 C -0.039935 28 H -0.002854 29 H -0.003229 30 H 0.004835 31 H 0.595045 Mulliken charges: 1 1 C -0.240387 2 C 0.158121 3 C -0.184627 4 C -0.195620 5 C 0.146150 6 C 0.146895 7 C -0.267571 8 H 0.125106 9 C -0.203662 10 C -0.195114 11 C 0.381733 12 C -0.262380 13 H 0.136524 14 O -0.510060 15 C -0.214802 16 H 0.171122 17 H 0.152022 18 H 0.151867 19 H 0.133407 20 H 0.131975 21 H 0.132407 22 H 0.152701 23 C 0.589527 24 O -0.569675 25 H 0.407210 26 O -0.468470 27 C -0.438056 28 H 0.152541 29 H 0.151040 30 H 0.172634 31 H 0.157441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082945 2 C 0.158121 3 C -0.031926 4 C -0.063213 5 C 0.146150 6 C 0.146895 7 C -0.142464 9 C -0.071687 10 C -0.061707 11 C 0.381733 12 C -0.125855 14 O -0.510060 15 C 0.260209 23 C 0.589527 24 O -0.162466 26 O -0.468470 27 C 0.038159 APT charges: 1 1 C 0.036301 2 C -0.005799 3 C -0.053775 4 C -0.013421 5 C 0.106997 6 C -0.111314 7 C 0.028083 8 H 0.013201 9 C 0.094460 10 C -0.160806 11 C 0.700828 12 C -0.213980 13 H 0.039231 14 O -1.009687 15 C 0.624063 16 H -0.020487 17 H -0.054889 18 H -0.054818 19 H 0.032966 20 H 0.017116 21 H 0.011850 22 H 0.053576 23 C 1.056300 24 O -0.673740 25 H 0.281228 26 O -0.714339 27 C 0.047950 28 H -0.004474 29 H -0.043252 30 H 0.019516 31 H -0.028884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007417 2 C -0.005799 3 C -0.000200 4 C -0.001571 5 C 0.106997 6 C -0.111314 7 C 0.041284 9 C 0.111576 10 C -0.127840 11 C 0.700828 12 C -0.174749 14 O -1.009687 15 C 0.493869 23 C 1.056300 24 O -0.392512 26 O -0.714339 27 C 0.019740 Electronic spatial extent (au): = 5701.8808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9596 Y= 2.2768 Z= -0.1868 Tot= 3.0098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9153 YY= -95.1556 ZZ= -96.7979 XY= -0.2941 XZ= 1.3368 YZ= 0.5791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7076 YY= -2.5326 ZZ= -4.1750 XY= -0.2941 XZ= 1.3368 YZ= 0.5791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.2566 YYY= -2.1974 ZZZ= -27.4523 XYY= 9.6814 XXY= 60.2586 XXZ= -24.5411 XZZ= -32.6501 YZZ= -0.5305 YYZ= 1.4755 XYZ= 0.1697 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5504.2960 YYYY= -654.7322 ZZZZ= -391.5111 XXXY= -39.7994 XXXZ= 101.4745 YYYX= -6.7070 YYYZ= 1.2813 ZZZX= 112.4922 ZZZY= -4.4673 XXYY= -1198.4557 XXZZ= -996.2065 YYZZ= -203.4020 XXYZ= -17.5224 YYXZ= -6.6725 ZZXY= -4.9634 N-N= 1.123405419626D+03 E-N=-4.033557375699D+03 KE= 7.604908967484D+02 Exact polarizability: 258.513 10.030 146.803 -8.685 1.559 84.400 Approx polarizability: 367.443 21.247 273.965 -15.190 2.371 121.034 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 --- -7.4632 0.0003 0.0007 0.0008 3.9717 10.6010 Low frequencies --- 31.3909 38.4060 54.3070 Diagonal vibrational polarizability: 59.8210604 9.8971939 40.4500792 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 -- 31.3714 38.3887 54.2973 Red. masses -- 4.9262 8.0995 4.3866 Frc consts -- 0.0029 0.0070 0.0076 IR Inten -- 0.1943 1.7126 1.2910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 -0.01 0.01 0.01 -0.01 0.05 -0.07 2 6 -0.01 -0.03 0.11 -0.01 0.02 0.01 0.00 0.03 0.01 3 6 0.00 -0.03 0.18 -0.02 0.02 -0.08 -0.01 0.03 -0.02 4 6 0.00 -0.02 0.19 -0.02 0.02 -0.11 -0.01 0.02 0.00 5 6 -0.01 -0.01 0.11 -0.02 0.02 -0.04 0.00 0.01 0.06 6 6 -0.02 -0.01 0.05 -0.01 0.01 0.07 0.01 0.01 0.14 7 6 -0.02 -0.02 0.05 0.00 0.01 0.09 0.01 0.02 0.11 8 1 -0.03 -0.02 0.00 0.00 0.01 0.16 0.03 0.02 0.15 9 6 -0.03 0.00 -0.04 0.00 0.01 0.15 0.03 0.00 0.21 10 6 -0.03 0.01 -0.08 0.00 0.01 0.10 0.02 -0.01 0.16 11 6 -0.02 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.03 12 6 -0.01 0.00 0.08 -0.02 0.02 -0.09 -0.01 0.00 0.01 13 1 0.00 0.00 0.13 -0.03 0.02 -0.18 -0.03 0.00 -0.07 14 8 -0.02 0.02 -0.05 -0.02 0.02 -0.08 -0.01 -0.02 -0.07 15 6 -0.04 0.03 -0.20 -0.01 0.01 -0.03 -0.02 -0.02 -0.26 16 1 -0.04 0.04 -0.23 -0.02 0.02 -0.11 -0.04 -0.03 -0.42 17 1 -0.12 -0.03 -0.25 -0.03 0.09 0.03 -0.17 -0.02 -0.24 18 1 0.02 0.10 -0.25 0.01 -0.07 0.02 0.15 -0.03 -0.27 19 1 -0.04 0.02 -0.15 0.00 0.00 0.16 0.03 -0.02 0.20 20 1 -0.04 0.00 -0.09 0.01 0.00 0.24 0.04 -0.01 0.29 21 1 0.01 -0.03 0.24 -0.03 0.02 -0.19 -0.03 0.02 -0.04 22 1 0.01 -0.04 0.22 -0.02 0.02 -0.11 -0.02 0.04 -0.08 23 6 0.07 0.05 -0.06 0.00 -0.03 0.02 0.03 -0.05 -0.05 24 8 0.23 0.09 -0.03 0.40 -0.28 -0.18 -0.11 -0.06 -0.05 25 1 0.29 0.14 -0.11 0.38 -0.30 -0.16 -0.08 -0.12 -0.03 26 8 0.03 0.07 -0.17 -0.29 0.12 0.19 0.15 -0.12 -0.03 27 6 -0.13 -0.13 -0.03 0.00 0.05 0.03 -0.05 0.15 -0.06 28 1 -0.20 -0.20 0.05 -0.01 0.11 0.01 -0.08 0.22 -0.07 29 1 -0.14 -0.13 -0.08 -0.01 0.02 0.01 -0.06 0.16 -0.12 30 1 -0.15 -0.14 -0.11 0.04 0.05 0.08 -0.04 0.16 0.03 31 1 -0.01 -0.03 0.12 -0.02 0.00 -0.03 -0.01 0.04 -0.16 4 5 6 A A A Frequencies -- 78.6236 118.6453 142.2386 Red. masses -- 4.0653 5.3226 4.2829 Frc consts -- 0.0148 0.0441 0.0511 IR Inten -- 2.7858 0.6998 0.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.04 0.01 0.10 -0.03 -0.04 -0.05 2 6 0.01 -0.03 -0.09 -0.02 0.11 0.03 0.01 0.08 -0.06 3 6 0.02 -0.03 -0.09 -0.05 0.11 -0.06 0.02 0.08 0.01 4 6 0.03 -0.02 -0.03 -0.07 0.10 -0.13 0.03 0.09 0.12 5 6 0.03 -0.02 0.02 -0.06 0.09 -0.10 0.01 0.09 0.12 6 6 0.01 -0.02 -0.03 -0.03 0.10 -0.08 0.02 0.10 0.05 7 6 0.00 -0.02 -0.08 -0.03 0.12 -0.01 0.00 0.10 -0.02 8 1 0.00 -0.02 -0.09 -0.02 0.12 0.04 -0.01 0.10 -0.06 9 6 0.00 -0.01 -0.01 0.01 0.06 -0.07 0.06 0.07 0.04 10 6 0.01 0.00 0.07 0.00 0.01 -0.01 0.06 0.03 0.01 11 6 0.03 0.00 0.13 -0.04 0.00 0.04 0.02 0.02 0.00 12 6 0.04 -0.01 0.11 -0.08 0.05 -0.05 0.00 0.06 0.11 13 1 0.05 -0.01 0.15 -0.12 0.04 -0.04 -0.04 0.05 0.12 14 8 0.04 0.01 0.23 -0.06 -0.09 0.21 -0.03 -0.06 -0.16 15 6 0.00 0.04 -0.24 -0.02 -0.16 -0.06 0.07 -0.17 0.01 16 1 0.00 0.06 -0.29 -0.06 -0.22 0.00 0.00 -0.25 -0.07 17 1 -0.23 -0.17 -0.39 -0.05 -0.33 -0.20 0.16 -0.02 0.12 18 1 0.19 0.27 -0.40 0.08 0.04 -0.19 0.11 -0.33 0.11 19 1 0.01 0.01 0.09 0.03 -0.02 0.02 0.08 0.01 -0.03 20 1 -0.01 -0.01 -0.05 0.05 0.07 -0.09 0.10 0.08 0.03 21 1 0.03 -0.02 -0.02 -0.07 0.11 -0.19 0.04 0.09 0.18 22 1 0.02 -0.03 -0.12 -0.06 0.13 -0.06 0.03 0.08 0.00 23 6 -0.07 0.03 0.01 0.08 -0.05 0.05 -0.07 -0.03 -0.03 24 8 -0.05 0.04 0.01 0.12 -0.07 0.03 -0.09 -0.04 -0.04 25 1 -0.12 0.09 0.03 0.25 -0.13 -0.02 -0.15 -0.03 0.00 26 8 -0.17 0.09 0.03 0.20 -0.11 0.00 -0.12 -0.01 0.00 27 6 0.09 -0.08 -0.01 0.01 -0.14 0.07 0.07 -0.23 -0.06 28 1 0.15 -0.11 -0.03 -0.04 -0.12 0.10 0.05 -0.23 -0.05 29 1 0.10 -0.07 0.07 -0.04 -0.27 0.09 0.02 -0.38 0.01 30 1 0.08 -0.08 -0.05 0.14 -0.15 0.00 0.21 -0.24 -0.16 31 1 0.02 -0.03 0.02 -0.14 0.01 0.16 -0.13 -0.03 0.04 7 8 9 A A A Frequencies -- 186.1054 191.4355 221.3585 Red. masses -- 2.8461 3.9809 1.0949 Frc consts -- 0.0581 0.0860 0.0316 IR Inten -- 1.0255 0.2441 0.2332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.04 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.06 -0.01 0.02 -0.10 0.00 0.02 0.01 3 6 0.01 0.01 -0.11 -0.06 0.02 -0.19 -0.01 0.02 0.02 4 6 0.02 0.01 -0.07 -0.06 -0.02 -0.02 -0.01 0.00 0.01 5 6 0.03 0.01 0.05 -0.04 -0.04 0.14 0.00 -0.01 -0.01 6 6 0.03 0.01 0.12 -0.02 -0.03 0.08 0.01 -0.01 0.00 7 6 0.02 -0.01 0.22 0.00 0.00 0.03 0.01 0.01 0.00 8 1 0.03 -0.02 0.32 0.02 0.00 0.07 0.03 0.01 -0.01 9 6 0.02 0.01 -0.05 -0.04 -0.02 -0.02 0.01 -0.02 0.00 10 6 0.01 0.02 -0.19 -0.06 -0.02 -0.09 0.00 -0.02 0.00 11 6 0.03 0.01 -0.04 -0.06 -0.03 0.03 0.00 -0.02 0.00 12 6 0.03 0.01 0.04 -0.03 -0.05 0.21 0.00 -0.02 -0.01 13 1 0.03 0.01 0.09 -0.02 -0.05 0.28 -0.01 -0.02 -0.02 14 8 0.03 -0.01 0.05 -0.05 0.02 -0.10 0.01 0.00 0.00 15 6 0.05 -0.03 0.00 -0.10 0.09 0.02 -0.02 0.04 0.00 16 1 0.06 -0.07 0.35 -0.06 0.15 0.05 0.00 0.08 0.02 17 1 0.22 -0.27 -0.20 -0.08 0.13 0.06 -0.04 0.03 0.00 18 1 -0.11 0.22 -0.15 -0.21 0.04 0.06 -0.05 0.06 0.00 19 1 0.00 0.03 -0.38 -0.07 -0.02 -0.24 0.00 -0.03 0.01 20 1 0.02 0.01 -0.11 -0.06 -0.02 -0.09 0.01 -0.02 0.01 21 1 0.02 0.02 -0.18 -0.08 -0.02 -0.05 -0.03 0.00 0.01 22 1 0.01 0.01 -0.26 -0.09 0.05 -0.35 -0.01 0.02 0.03 23 6 -0.02 -0.01 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 24 8 -0.05 -0.01 -0.01 0.07 0.01 -0.01 -0.01 0.01 0.00 25 1 -0.09 0.00 0.02 0.14 -0.03 -0.04 -0.02 0.02 0.00 26 8 -0.06 0.01 0.01 0.10 -0.01 -0.01 -0.01 0.01 0.00 27 6 -0.11 0.01 -0.04 0.22 0.00 0.06 0.01 -0.01 0.00 28 1 -0.20 0.06 0.01 0.35 -0.01 -0.03 -0.29 0.46 0.00 29 1 -0.14 -0.02 -0.15 0.23 -0.03 0.24 -0.19 -0.50 -0.22 30 1 -0.08 0.01 -0.01 0.27 0.00 0.04 0.54 -0.02 0.22 31 1 -0.01 -0.01 -0.02 0.01 0.04 0.01 -0.03 0.01 0.00 10 11 12 A A A Frequencies -- 233.7643 242.4323 278.7268 Red. masses -- 2.6946 1.6589 2.2881 Frc consts -- 0.0868 0.0574 0.1047 IR Inten -- 2.2848 0.7374 0.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.01 0.02 -0.02 -0.03 0.02 -0.01 -0.04 2 6 0.01 0.10 0.01 0.00 -0.02 -0.02 0.02 0.00 0.03 3 6 -0.02 0.09 0.06 0.01 -0.03 0.06 0.01 0.00 0.06 4 6 -0.05 0.02 0.04 0.01 -0.01 0.06 0.00 0.00 0.05 5 6 0.00 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.02 6 6 0.03 -0.02 0.01 -0.01 0.01 0.04 0.01 0.00 0.07 7 6 0.05 0.05 0.01 -0.01 -0.01 0.01 0.02 0.00 0.14 8 1 0.11 0.07 0.01 -0.03 -0.01 0.00 0.02 0.00 0.19 9 6 0.05 -0.05 0.02 -0.02 0.02 0.07 0.00 0.01 -0.03 10 6 0.03 -0.09 0.00 -0.02 0.02 0.02 -0.01 0.00 -0.10 11 6 0.01 -0.09 -0.03 -0.03 0.03 -0.04 -0.02 0.00 -0.05 12 6 -0.01 -0.08 -0.07 -0.02 0.03 -0.09 -0.03 0.00 -0.12 13 1 -0.05 -0.08 -0.09 -0.02 0.03 -0.13 -0.03 0.00 -0.15 14 8 0.05 -0.01 0.01 -0.04 0.00 0.01 -0.01 -0.01 0.12 15 6 -0.08 0.16 0.01 -0.01 -0.04 0.00 -0.04 0.01 0.02 16 1 0.03 0.28 0.25 0.01 -0.09 0.51 -0.06 0.05 -0.49 17 1 -0.07 0.00 -0.12 0.25 -0.37 -0.29 -0.34 0.27 0.25 18 1 -0.30 0.33 -0.08 -0.27 0.32 -0.22 0.27 -0.27 0.18 19 1 0.03 -0.10 0.01 -0.02 0.02 0.01 -0.01 0.00 -0.10 20 1 0.09 -0.05 0.05 -0.02 0.01 0.11 0.00 0.01 -0.04 21 1 -0.11 0.01 0.06 0.03 -0.01 0.10 0.00 0.00 0.06 22 1 -0.05 0.12 0.09 0.01 -0.03 0.11 0.00 0.01 0.06 23 6 0.00 0.04 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 24 8 -0.05 -0.04 -0.06 0.01 0.01 -0.01 -0.03 -0.01 -0.04 25 1 -0.07 -0.11 -0.01 0.00 0.03 -0.02 -0.06 0.00 -0.02 26 8 0.03 0.02 0.08 -0.02 -0.01 -0.05 -0.04 0.00 -0.05 27 6 -0.01 -0.12 -0.07 0.13 0.02 0.02 0.13 0.00 0.00 28 1 0.08 -0.42 0.00 0.21 0.06 -0.06 0.24 -0.02 -0.07 29 1 0.05 0.02 0.05 0.14 0.02 0.12 0.15 0.02 0.14 30 1 -0.20 -0.13 -0.34 0.16 0.02 0.07 0.13 0.00 0.00 31 1 -0.05 0.07 0.06 0.02 -0.02 -0.05 0.00 -0.01 -0.06 13 14 15 A A A Frequencies -- 295.9863 337.5388 394.2303 Red. masses -- 5.2707 4.1007 5.2763 Frc consts -- 0.2721 0.2753 0.4831 IR Inten -- 2.4410 0.5875 2.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 -0.04 -0.13 0.09 0.04 0.02 0.01 0.02 2 6 0.04 -0.09 -0.01 -0.11 0.07 -0.01 0.04 -0.01 0.25 3 6 0.00 -0.10 0.01 -0.11 0.06 0.01 0.02 -0.01 0.22 4 6 0.01 -0.09 0.02 -0.11 -0.02 0.04 -0.02 0.00 -0.25 5 6 -0.02 -0.05 0.00 -0.01 -0.10 0.00 -0.01 -0.01 -0.13 6 6 -0.02 -0.06 0.02 -0.05 -0.11 0.01 0.01 -0.01 -0.09 7 6 0.01 -0.09 0.02 -0.04 -0.02 0.01 0.03 -0.01 0.10 8 1 -0.02 -0.09 0.03 0.07 0.00 0.01 0.04 0.00 0.05 9 6 -0.10 0.03 0.01 -0.07 -0.09 0.01 -0.01 0.01 -0.09 10 6 -0.08 0.11 -0.01 -0.04 0.01 -0.01 0.00 0.01 0.07 11 6 -0.07 0.11 -0.01 0.07 0.04 -0.02 0.00 0.01 0.16 12 6 -0.02 0.05 -0.03 0.07 -0.01 -0.03 0.02 -0.01 0.19 13 1 0.08 0.08 -0.04 0.12 0.00 -0.05 0.05 -0.01 0.25 14 8 -0.11 0.05 0.03 0.13 0.12 0.01 -0.03 0.01 -0.10 15 6 0.00 -0.11 0.00 0.28 -0.03 -0.02 -0.02 -0.01 -0.01 16 1 -0.09 -0.24 -0.05 0.16 -0.20 -0.04 -0.01 -0.02 0.10 17 1 0.06 -0.09 0.01 0.39 -0.03 -0.03 0.08 -0.04 -0.04 18 1 0.13 -0.13 0.00 0.42 -0.04 -0.02 -0.10 0.02 -0.03 19 1 -0.09 0.13 -0.01 -0.08 0.06 0.00 0.00 0.02 0.04 20 1 -0.20 0.00 0.02 -0.13 -0.10 0.02 -0.04 0.00 -0.15 21 1 0.04 -0.08 0.03 -0.23 -0.05 0.07 -0.04 0.01 -0.46 22 1 0.00 -0.09 0.00 -0.12 0.07 0.00 0.02 0.00 0.32 23 6 0.11 0.15 0.00 -0.07 0.06 -0.01 0.01 0.03 -0.08 24 8 -0.05 0.00 -0.11 -0.02 -0.02 -0.07 -0.10 -0.04 -0.16 25 1 -0.13 -0.13 0.03 0.13 -0.14 -0.10 -0.20 -0.15 -0.02 26 8 0.16 0.12 0.25 0.04 0.00 -0.03 -0.02 0.05 -0.08 27 6 0.02 -0.10 -0.16 0.03 -0.02 0.09 0.10 -0.01 0.06 28 1 -0.15 -0.11 -0.03 0.12 -0.04 0.02 0.21 -0.02 -0.02 29 1 -0.06 -0.29 -0.26 0.02 -0.10 0.25 0.11 -0.03 0.21 30 1 0.17 -0.12 -0.31 0.13 -0.03 0.02 0.14 -0.01 0.05 31 1 0.24 0.10 0.07 -0.15 0.09 0.09 0.03 0.01 0.03 16 17 18 A A A Frequencies -- 416.6745 424.3615 466.8553 Red. masses -- 3.4494 4.6622 4.7312 Frc consts -- 0.3528 0.4947 0.6076 IR Inten -- 0.3074 2.6859 6.6735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.09 -0.01 -0.08 -0.07 0.02 0.13 2 6 0.01 0.02 0.00 0.10 0.15 0.02 0.03 0.07 -0.02 3 6 0.00 0.01 0.13 -0.02 0.15 0.02 0.07 0.06 -0.08 4 6 -0.03 0.00 -0.15 -0.09 -0.06 0.00 0.06 -0.05 0.06 5 6 -0.01 -0.02 -0.03 -0.01 -0.15 -0.02 0.11 -0.11 0.02 6 6 0.01 -0.02 0.09 0.06 -0.13 -0.03 0.12 -0.11 -0.03 7 6 0.00 0.02 -0.17 0.15 0.07 0.04 0.13 -0.03 -0.07 8 1 0.00 0.03 -0.39 0.31 0.10 0.06 0.26 0.00 -0.06 9 6 0.01 -0.02 0.25 -0.06 -0.04 -0.06 0.03 0.00 0.05 10 6 -0.02 0.02 -0.21 -0.04 0.08 0.05 0.06 0.14 -0.02 11 6 -0.02 0.01 -0.11 -0.07 0.09 0.05 -0.02 0.12 -0.06 12 6 0.01 -0.01 0.10 0.02 -0.03 0.00 0.10 0.01 -0.03 13 1 0.04 -0.02 0.30 0.18 0.01 -0.05 0.30 0.06 0.00 14 8 0.00 0.01 0.06 -0.10 0.10 -0.01 -0.12 -0.04 0.03 15 6 0.01 0.00 0.01 0.00 -0.04 -0.01 -0.18 -0.06 0.01 16 1 -0.01 -0.02 -0.11 -0.08 -0.17 0.03 -0.14 0.00 0.00 17 1 -0.05 0.04 0.05 0.12 -0.05 -0.02 -0.22 -0.05 0.02 18 1 0.10 -0.05 0.03 0.07 -0.03 -0.02 -0.19 -0.05 0.01 19 1 -0.03 0.02 -0.32 -0.04 0.08 0.06 0.04 0.16 0.03 20 1 0.01 -0.03 0.48 -0.21 -0.07 -0.11 -0.11 -0.04 0.13 21 1 -0.06 0.01 -0.30 -0.26 -0.10 0.00 -0.04 -0.07 0.11 22 1 0.00 0.02 0.26 -0.12 0.26 0.03 0.05 0.08 -0.13 23 6 0.01 -0.02 0.01 0.06 -0.15 0.01 -0.07 0.07 0.00 24 8 0.01 0.01 0.03 0.06 0.01 0.17 -0.07 -0.06 -0.11 25 1 0.00 0.05 0.02 -0.11 0.28 0.12 0.07 -0.30 -0.06 26 8 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 0.00 0.03 -0.10 27 6 0.00 0.00 -0.03 0.02 0.01 -0.14 -0.09 -0.01 0.19 28 1 -0.01 -0.01 -0.01 -0.03 -0.06 -0.07 -0.10 0.01 0.19 29 1 0.00 0.00 -0.04 0.03 0.07 -0.22 -0.09 0.00 0.18 30 1 -0.01 0.00 -0.04 -0.07 0.01 -0.18 -0.09 -0.01 0.23 31 1 -0.01 0.00 -0.03 -0.08 -0.03 -0.19 -0.08 0.03 0.22 19 20 21 A A A Frequencies -- 488.9939 529.9285 542.1279 Red. masses -- 2.6635 5.4242 4.2477 Frc consts -- 0.3752 0.8975 0.7355 IR Inten -- 5.9402 5.0832 7.5976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 -0.07 0.06 -0.13 0.09 -0.07 2 6 0.00 0.00 0.04 0.09 0.06 0.04 -0.09 0.05 -0.08 3 6 0.01 0.00 0.05 0.22 0.11 -0.07 0.16 0.07 0.07 4 6 0.00 0.00 -0.10 0.19 0.04 0.02 0.16 0.05 -0.05 5 6 0.02 -0.01 0.20 0.08 0.03 0.04 0.13 0.00 -0.09 6 6 0.02 -0.01 0.21 -0.09 0.01 -0.02 -0.07 -0.07 0.05 7 6 -0.01 0.00 -0.13 -0.02 0.14 -0.03 -0.07 0.00 0.06 8 1 -0.03 0.02 -0.47 0.03 0.15 -0.07 0.04 0.02 0.11 9 6 -0.01 0.00 -0.10 -0.18 -0.01 0.03 -0.14 -0.06 -0.01 10 6 0.01 0.00 0.05 -0.25 -0.16 0.01 -0.10 0.01 0.00 11 6 0.01 0.00 0.07 -0.10 -0.11 -0.05 0.07 0.01 0.08 12 6 0.00 0.01 -0.12 -0.01 -0.17 -0.02 0.13 0.00 0.01 13 1 -0.03 0.03 -0.48 -0.15 -0.20 0.01 0.15 0.01 -0.05 14 8 0.00 0.00 -0.01 -0.03 0.11 0.02 0.01 -0.11 -0.03 15 6 -0.01 0.00 0.00 0.08 -0.01 0.00 -0.08 -0.04 0.00 16 1 0.00 0.00 0.00 -0.03 -0.18 -0.01 0.01 0.09 0.01 17 1 0.00 0.01 0.01 0.19 -0.02 -0.02 -0.17 -0.03 0.01 18 1 -0.01 -0.01 0.01 0.21 -0.01 -0.01 -0.19 -0.04 0.01 19 1 -0.01 0.01 -0.13 -0.20 -0.21 0.08 -0.20 0.12 -0.11 20 1 -0.04 0.02 -0.45 -0.11 0.00 0.08 -0.18 -0.06 -0.11 21 1 -0.03 0.02 -0.42 0.17 0.04 -0.01 0.10 0.04 0.03 22 1 0.00 0.01 -0.06 0.23 0.10 -0.15 0.25 -0.04 0.22 23 6 0.00 0.00 0.00 0.08 0.01 -0.02 -0.12 0.01 0.02 24 8 0.00 0.00 -0.01 -0.04 -0.03 -0.06 0.05 0.06 0.05 25 1 0.00 -0.02 0.00 -0.27 -0.06 0.13 0.43 0.06 -0.23 26 8 0.00 0.00 0.00 0.00 0.06 -0.03 0.02 -0.06 0.07 27 6 0.00 0.00 0.01 -0.03 0.00 0.08 0.02 0.01 -0.08 28 1 0.00 -0.01 0.01 -0.06 0.05 0.08 0.08 -0.03 -0.11 29 1 0.00 -0.01 0.01 0.00 0.09 -0.02 0.00 -0.09 0.07 30 1 0.00 0.00 0.00 -0.11 0.01 0.18 0.11 0.00 -0.19 31 1 0.00 0.00 0.01 0.05 -0.07 0.10 -0.13 0.09 -0.10 22 23 24 A A A Frequencies -- 582.1444 604.5045 638.2936 Red. masses -- 3.4656 2.8470 2.7186 Frc consts -- 0.6920 0.6130 0.6526 IR Inten -- 31.7083 17.7532 40.2821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.06 -0.09 0.03 -0.11 -0.11 -0.05 2 6 0.00 0.03 0.15 0.03 0.03 -0.15 -0.06 0.00 0.00 3 6 0.00 0.04 -0.05 0.01 0.02 0.00 -0.02 0.03 0.00 4 6 -0.02 -0.03 0.02 -0.03 -0.06 0.00 -0.01 0.06 0.00 5 6 -0.02 -0.01 0.10 -0.06 -0.01 -0.12 0.05 -0.01 0.00 6 6 -0.12 -0.04 -0.06 -0.05 -0.02 0.08 0.04 -0.01 0.00 7 6 -0.08 0.07 -0.02 -0.02 0.08 0.00 0.01 -0.04 0.00 8 1 -0.06 0.08 -0.14 0.00 0.08 0.15 0.03 -0.04 -0.02 9 6 -0.10 -0.10 -0.01 -0.02 -0.06 0.05 0.04 0.03 -0.01 10 6 -0.01 0.05 0.03 0.00 0.02 -0.06 0.03 0.01 0.00 11 6 0.11 0.06 -0.15 0.06 0.01 0.20 -0.02 0.00 -0.01 12 6 0.04 0.14 0.01 -0.02 0.08 -0.02 0.04 -0.06 0.00 13 1 0.08 0.14 0.13 -0.03 0.09 -0.22 0.07 -0.05 0.01 14 8 0.10 -0.17 0.01 0.04 -0.05 -0.04 -0.04 0.04 0.01 15 6 -0.03 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 16 1 0.12 0.21 0.01 0.05 0.08 -0.01 -0.05 -0.05 0.00 17 1 -0.20 -0.01 0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 18 1 -0.17 0.01 0.01 -0.06 -0.01 0.01 0.02 -0.01 0.00 19 1 -0.14 0.21 0.31 -0.09 0.11 -0.43 0.06 -0.04 0.03 20 1 -0.13 -0.12 0.17 -0.06 -0.06 -0.18 0.03 0.03 0.00 21 1 -0.08 -0.03 -0.17 -0.03 -0.08 0.30 -0.05 0.05 -0.01 22 1 -0.05 0.09 -0.28 -0.03 0.07 0.29 0.02 -0.01 0.00 23 6 0.10 -0.04 -0.04 0.08 0.00 -0.02 0.03 -0.05 -0.13 24 8 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 0.06 0.12 -0.09 25 1 -0.41 0.18 0.18 -0.36 0.06 0.18 -0.48 0.62 -0.01 26 8 -0.01 0.02 0.01 0.01 0.04 0.00 0.04 -0.05 0.16 27 6 0.02 0.00 -0.01 -0.04 -0.02 0.08 -0.03 -0.03 0.07 28 1 0.06 0.01 -0.04 -0.08 0.07 0.07 0.14 0.10 -0.12 29 1 0.04 0.03 0.01 -0.01 0.11 -0.07 0.02 0.07 0.21 30 1 0.02 0.01 0.01 -0.15 0.00 0.25 -0.05 -0.01 0.28 31 1 0.00 -0.03 -0.03 0.02 -0.09 0.11 -0.16 -0.10 -0.01 25 26 27 A A A Frequencies -- 654.1891 684.1975 701.9923 Red. masses -- 2.5435 3.3688 2.9068 Frc consts -- 0.6413 0.9291 0.8440 IR Inten -- 28.9136 21.6132 18.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.03 -0.02 0.00 -0.02 -0.09 0.14 0.00 2 6 0.07 0.03 -0.03 0.02 -0.01 0.26 -0.02 0.01 0.02 3 6 0.07 0.00 0.02 0.00 0.00 -0.10 0.11 -0.04 -0.01 4 6 0.01 -0.14 -0.04 0.02 -0.03 0.11 0.09 -0.13 -0.01 5 6 -0.08 -0.03 0.03 -0.01 0.00 -0.02 -0.04 0.00 0.00 6 6 -0.04 0.00 0.01 -0.01 0.01 -0.12 -0.04 0.00 -0.01 7 6 0.00 0.13 0.03 -0.01 0.02 -0.06 -0.06 0.07 0.01 8 1 -0.01 0.13 0.02 -0.02 0.02 -0.22 -0.06 0.07 -0.01 9 6 0.04 -0.08 -0.05 0.02 -0.02 0.13 0.09 -0.14 -0.01 10 6 0.06 -0.01 0.03 0.00 0.00 -0.12 0.11 -0.05 -0.02 11 6 -0.01 0.02 -0.08 0.01 -0.01 0.23 -0.02 0.01 0.02 12 6 -0.07 0.06 0.03 -0.01 0.01 -0.07 -0.06 0.07 0.00 13 1 -0.06 0.06 0.11 -0.03 0.02 -0.31 -0.07 0.07 0.00 14 8 -0.01 0.03 0.01 -0.01 0.01 -0.03 -0.07 0.09 0.01 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 16 1 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.10 -0.11 0.00 17 1 0.03 0.01 -0.01 0.02 0.01 0.00 0.07 0.00 -0.01 18 1 0.04 0.02 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 19 1 0.05 -0.01 0.16 -0.02 0.01 -0.41 0.11 -0.05 -0.03 20 1 0.05 -0.08 0.00 0.03 -0.02 0.14 0.15 -0.13 0.00 21 1 0.01 -0.14 -0.08 0.01 -0.02 0.01 0.14 -0.12 -0.04 22 1 -0.01 0.09 0.06 -0.03 0.03 -0.45 0.11 -0.05 -0.06 23 6 -0.06 0.01 -0.04 -0.01 -0.03 -0.05 -0.07 0.03 0.04 24 8 -0.04 0.09 -0.04 -0.03 0.06 -0.01 0.07 -0.04 0.00 25 1 0.68 -0.15 -0.42 0.38 -0.04 -0.25 -0.59 0.31 0.28 26 8 0.01 -0.03 0.08 -0.02 -0.03 0.04 0.02 -0.03 -0.03 27 6 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.02 -0.02 28 1 0.01 0.08 -0.04 0.09 -0.01 -0.07 0.03 -0.09 0.01 29 1 0.02 0.09 -0.02 0.02 -0.03 0.08 -0.05 -0.14 0.15 30 1 -0.09 0.00 0.21 0.08 0.00 -0.06 0.14 0.00 -0.23 31 1 -0.01 -0.10 0.04 -0.01 0.00 -0.06 -0.06 0.13 -0.05 28 29 30 A A A Frequencies -- 752.7745 767.5453 799.8400 Red. masses -- 5.2962 3.1478 4.1385 Frc consts -- 1.7682 1.0926 1.5599 IR Inten -- 33.3521 3.0459 14.4528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 0.01 -0.03 0.00 0.12 0.05 0.05 2 6 0.10 0.02 -0.01 -0.01 0.00 -0.13 0.10 -0.02 0.00 3 6 0.02 -0.08 0.01 0.00 0.00 0.11 0.00 0.01 0.00 4 6 -0.01 -0.27 -0.01 -0.01 0.03 -0.07 0.01 0.16 0.01 5 6 -0.05 -0.08 0.02 0.02 -0.01 0.26 -0.07 0.12 0.00 6 6 0.05 0.10 -0.03 -0.02 0.00 -0.24 0.05 -0.09 0.00 7 6 0.08 0.10 0.01 0.00 -0.01 0.06 0.18 -0.13 -0.02 8 1 0.05 0.09 0.00 0.04 -0.02 0.42 0.30 -0.11 -0.03 9 6 -0.08 0.33 0.03 0.00 -0.02 0.04 -0.06 -0.13 0.00 10 6 -0.12 0.08 0.00 0.00 0.00 -0.12 -0.07 -0.04 0.01 11 6 -0.02 -0.04 0.02 0.01 0.00 0.10 -0.01 -0.01 -0.01 12 6 -0.03 -0.09 -0.01 0.00 0.01 -0.04 -0.13 0.16 0.02 13 1 -0.03 -0.09 -0.04 -0.03 0.03 -0.48 -0.32 0.12 0.05 14 8 0.11 -0.14 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.00 15 6 0.07 0.03 0.00 0.00 0.00 0.00 0.04 0.02 0.00 16 1 0.18 0.19 0.00 -0.01 -0.01 0.02 0.05 0.03 0.00 17 1 -0.05 0.03 0.01 0.01 0.00 0.00 0.03 0.02 0.00 18 1 -0.05 0.03 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 19 1 -0.03 -0.02 0.01 0.01 0.00 0.20 -0.16 0.05 -0.02 20 1 -0.10 0.32 0.08 0.03 -0.04 0.45 -0.17 -0.16 -0.03 21 1 0.00 -0.26 -0.09 -0.04 0.04 -0.34 0.15 0.19 0.01 22 1 -0.12 0.08 -0.05 0.01 0.00 0.07 0.03 -0.02 -0.01 23 6 -0.18 0.03 0.01 -0.02 0.02 0.02 -0.19 0.00 -0.01 24 8 0.06 0.02 -0.05 0.01 -0.01 0.00 0.04 0.05 -0.09 25 1 -0.30 0.38 -0.01 -0.05 -0.01 0.05 -0.10 0.35 -0.18 26 8 0.01 -0.09 0.01 0.01 0.01 -0.01 -0.01 -0.12 0.01 27 6 -0.02 0.01 0.03 0.00 -0.01 0.00 0.01 0.00 0.06 28 1 -0.05 -0.09 0.10 -0.02 0.03 0.00 -0.20 -0.10 0.26 29 1 -0.06 -0.10 0.09 0.01 0.05 -0.07 -0.03 -0.03 -0.14 30 1 0.05 -0.01 -0.13 -0.05 0.00 0.07 -0.05 -0.01 -0.08 31 1 -0.01 0.09 0.01 0.01 -0.03 0.03 0.19 0.06 0.08 31 32 33 A A A Frequencies -- 812.9195 818.8273 837.6966 Red. masses -- 2.4668 1.5645 1.6959 Frc consts -- 0.9605 0.6180 0.7012 IR Inten -- 10.0706 22.5019 4.0945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.02 0.01 -0.05 0.00 0.03 -0.04 0.02 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.10 3 6 0.02 -0.04 -0.02 -0.01 0.01 0.04 -0.02 0.02 -0.08 4 6 0.02 -0.03 -0.08 -0.01 0.01 0.02 -0.02 0.02 -0.09 5 6 -0.01 0.01 0.08 0.01 -0.01 0.03 0.02 -0.02 0.05 6 6 0.01 0.00 -0.06 -0.01 0.01 -0.09 -0.02 0.01 -0.01 7 6 0.02 -0.03 -0.04 -0.02 0.02 -0.01 -0.03 0.03 -0.02 8 1 0.08 -0.04 0.37 -0.01 0.00 0.26 -0.07 0.02 0.02 9 6 0.00 0.01 0.05 0.01 -0.01 0.09 0.01 0.00 0.01 10 6 -0.01 -0.01 0.05 0.01 0.00 0.11 0.01 0.00 0.00 11 6 -0.01 0.00 -0.07 0.00 0.01 -0.07 0.00 0.01 -0.05 12 6 -0.04 0.03 0.03 0.02 -0.01 -0.02 0.04 -0.03 0.06 13 1 -0.10 0.03 -0.20 0.05 -0.02 0.13 0.04 0.01 -0.46 14 8 0.01 -0.01 0.02 0.00 0.00 0.02 0.00 0.01 0.01 15 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 0.02 0.02 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 17 1 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 18 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 19 1 -0.03 0.00 -0.30 -0.05 0.04 -0.68 0.01 0.00 0.01 20 1 -0.03 0.02 -0.28 -0.03 0.03 -0.52 0.02 0.00 -0.04 21 1 0.11 -0.04 0.28 -0.05 0.02 -0.22 0.00 -0.04 0.67 22 1 0.07 -0.09 0.31 -0.03 0.03 -0.17 0.01 -0.01 0.47 23 6 0.18 -0.12 -0.10 -0.06 0.04 0.03 -0.09 0.04 0.03 24 8 -0.05 0.04 0.01 0.02 -0.01 -0.01 0.02 0.00 -0.02 25 1 0.18 0.00 -0.14 -0.06 0.01 0.04 -0.06 0.05 0.00 26 8 -0.07 0.00 0.02 0.02 0.00 -0.01 0.02 -0.02 -0.01 27 6 -0.04 0.02 0.08 0.02 0.00 -0.03 0.03 0.00 -0.05 28 1 -0.01 -0.15 0.14 0.01 0.05 -0.05 0.00 0.04 -0.04 29 1 -0.09 -0.18 0.24 0.03 0.06 -0.09 0.04 0.05 -0.12 30 1 0.12 -0.01 -0.21 -0.04 0.01 0.06 -0.02 0.01 0.02 31 1 -0.09 0.12 -0.17 0.04 -0.04 0.06 0.08 -0.03 0.09 34 35 36 A A A Frequencies -- 861.2203 890.0723 904.7299 Red. masses -- 2.8524 1.5629 1.4878 Frc consts -- 1.2465 0.7295 0.7175 IR Inten -- 3.3063 32.8078 13.9017 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.08 0.00 0.00 0.00 -0.01 -0.02 0.01 2 6 0.01 -0.02 -0.04 0.00 0.00 0.02 0.00 0.00 0.06 3 6 -0.07 -0.04 0.02 0.00 0.01 -0.05 0.01 0.02 0.01 4 6 -0.04 0.01 0.03 0.00 0.00 -0.06 0.00 0.00 0.01 5 6 0.07 -0.02 -0.02 0.00 -0.01 0.10 -0.01 0.00 -0.01 6 6 -0.07 0.05 0.03 0.00 0.00 -0.02 0.01 -0.01 0.08 7 6 -0.11 0.10 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.16 8 1 -0.25 0.06 0.17 0.00 0.00 -0.06 0.08 -0.05 0.89 9 6 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 10 6 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 11 6 0.05 0.02 0.02 0.00 0.00 0.07 -0.01 0.00 0.02 12 6 0.13 -0.07 -0.04 -0.02 0.01 -0.16 -0.02 0.00 -0.01 13 1 0.29 -0.04 0.14 0.06 -0.04 0.86 -0.02 -0.01 0.11 14 8 -0.02 0.05 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 15 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 -0.09 -0.07 0.01 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 1 0.01 -0.01 0.08 0.00 0.00 -0.02 0.04 -0.01 0.33 20 1 0.13 0.00 0.03 0.00 0.00 0.00 -0.02 0.01 -0.10 21 1 -0.09 0.01 -0.15 0.02 -0.02 0.26 -0.01 0.00 -0.05 22 1 -0.09 -0.02 -0.07 0.04 -0.02 0.35 0.01 0.02 -0.07 23 6 -0.03 -0.07 -0.04 -0.01 0.00 0.00 -0.01 0.01 0.00 24 8 -0.01 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.04 0.20 -0.20 -0.01 0.00 0.00 -0.01 0.00 0.01 26 8 -0.05 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.02 0.08 0.00 0.00 -0.01 0.01 0.00 -0.04 28 1 -0.28 -0.19 0.42 0.01 0.01 -0.03 0.05 0.03 -0.08 29 1 -0.03 -0.07 -0.23 0.01 0.00 0.00 0.02 0.02 0.00 30 1 -0.03 0.00 -0.23 0.00 0.00 0.01 0.02 0.01 0.01 31 1 0.24 0.08 -0.01 0.00 0.00 0.02 0.00 -0.02 0.02 37 38 39 A A A Frequencies -- 937.7226 951.0448 977.1054 Red. masses -- 4.3049 1.3139 2.6895 Frc consts -- 2.2303 0.7002 1.5129 IR Inten -- 7.4549 1.0794 0.8939 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.06 2 6 -0.14 -0.01 -0.01 0.00 0.00 0.01 0.07 -0.02 -0.01 3 6 0.17 0.21 -0.01 0.00 0.00 0.00 -0.04 -0.12 0.07 4 6 0.04 0.00 0.02 0.00 0.00 0.00 0.01 0.11 -0.06 5 6 -0.06 -0.07 0.00 0.00 0.00 0.01 0.00 0.02 0.01 6 6 -0.06 -0.05 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 7 6 -0.13 -0.14 0.02 0.00 0.00 -0.05 0.00 0.14 0.00 8 1 -0.21 -0.15 -0.10 0.02 -0.01 0.21 0.02 0.14 0.02 9 6 0.04 0.04 -0.01 -0.01 0.01 -0.12 -0.02 -0.09 0.00 10 6 0.16 0.19 0.01 0.00 -0.01 0.09 0.08 0.17 0.00 11 6 -0.11 -0.02 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 12 6 -0.13 -0.12 0.01 0.00 0.00 -0.01 -0.03 -0.17 -0.02 13 1 -0.23 -0.14 -0.03 0.01 0.00 0.01 -0.10 -0.19 0.04 14 8 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 15 6 0.09 0.07 0.00 0.00 0.00 0.00 0.05 0.03 0.00 16 1 0.12 0.11 -0.01 0.00 0.00 -0.02 0.07 0.06 0.00 17 1 0.05 0.06 0.00 0.01 0.01 0.00 0.01 0.02 0.00 18 1 0.05 0.06 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 19 1 0.23 0.12 -0.10 -0.05 0.02 -0.57 -0.01 0.27 0.02 20 1 -0.15 0.00 0.09 0.06 -0.04 0.77 -0.30 -0.15 0.03 21 1 -0.23 -0.04 -0.10 0.01 0.00 0.03 0.26 0.13 0.41 22 1 0.27 0.11 0.04 -0.01 0.00 0.00 -0.04 -0.13 -0.47 23 6 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 24 8 -0.01 0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 25 1 0.01 0.05 -0.06 0.00 0.00 0.00 0.00 -0.02 0.02 26 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 27 6 0.07 0.02 0.00 0.00 0.00 -0.01 -0.05 0.00 0.04 28 1 -0.18 -0.07 0.23 0.01 0.01 -0.02 0.04 -0.05 -0.01 29 1 0.04 0.04 -0.32 0.00 0.00 0.01 -0.06 -0.09 0.20 30 1 -0.06 0.01 -0.14 0.01 0.00 0.00 0.07 -0.01 -0.04 31 1 0.19 0.00 0.06 -0.01 0.00 0.01 0.03 -0.01 -0.16 40 41 42 A A A Frequencies -- 981.3346 1011.9858 1080.4939 Red. masses -- 1.4878 1.8847 3.5522 Frc consts -- 0.8442 1.1372 2.4434 IR Inten -- 0.4583 1.0844 48.6704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 0.07 0.16 0.01 0.02 0.00 2 6 0.03 0.00 0.01 -0.04 0.06 -0.01 0.01 0.00 0.00 3 6 -0.04 -0.06 -0.11 -0.03 -0.09 0.02 0.02 0.03 0.00 4 6 0.01 0.03 0.10 0.03 -0.02 -0.02 0.00 -0.05 0.00 5 6 0.00 0.01 -0.01 0.01 0.02 0.00 -0.05 0.05 0.01 6 6 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 7 6 0.01 0.06 0.00 0.01 0.02 0.01 0.01 -0.05 0.00 8 1 0.03 0.06 0.03 0.11 0.05 -0.06 0.03 -0.05 0.00 9 6 -0.01 -0.04 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.00 10 6 0.02 0.06 0.00 0.00 0.02 0.00 0.04 0.10 0.00 11 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.15 -0.08 -0.02 12 6 -0.01 -0.06 0.01 -0.01 -0.02 0.00 -0.04 -0.08 0.00 13 1 -0.04 -0.06 -0.06 -0.05 -0.03 0.01 -0.66 -0.23 0.04 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.18 0.19 0.00 15 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.21 -0.17 0.01 16 1 0.02 0.02 0.00 0.01 0.01 0.00 -0.18 -0.15 0.01 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.14 -0.14 0.01 18 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.13 -0.01 19 1 -0.01 0.10 -0.01 0.00 0.02 0.01 -0.10 0.27 0.02 20 1 -0.11 -0.06 0.01 -0.06 -0.02 0.00 -0.23 -0.01 0.02 21 1 0.07 0.09 -0.61 0.21 0.01 0.07 0.01 -0.04 0.00 22 1 0.06 -0.15 0.71 0.01 -0.15 -0.17 -0.05 0.12 0.01 23 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.00 0.00 -0.01 24 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 25 1 0.00 0.00 0.01 0.00 0.05 -0.05 0.01 0.02 -0.02 26 8 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 -0.01 0.09 -0.03 -0.11 -0.01 -0.01 0.00 28 1 0.04 0.02 -0.05 -0.03 0.20 -0.13 0.03 0.03 -0.05 29 1 0.00 -0.01 0.05 0.16 0.28 -0.40 0.01 0.02 0.03 30 1 0.01 0.00 0.02 -0.16 0.01 0.22 -0.01 -0.01 0.06 31 1 -0.03 0.01 0.02 -0.32 0.09 0.53 0.02 0.02 0.05 43 44 45 A A A Frequencies -- 1098.7693 1103.3017 1171.2916 Red. masses -- 1.5678 2.6861 1.7013 Frc consts -- 1.1152 1.9265 1.3752 IR Inten -- 23.5714 53.7775 41.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.11 -0.02 -0.05 -0.13 0.23 -0.05 0.03 -0.01 2 6 -0.05 0.04 0.03 0.04 -0.05 -0.07 0.08 -0.03 0.00 3 6 -0.02 -0.04 -0.01 0.01 0.03 0.01 0.00 0.05 0.00 4 6 0.01 -0.01 0.00 -0.02 0.03 0.00 0.01 -0.05 0.00 5 6 0.00 0.01 0.00 -0.02 -0.01 0.00 0.01 0.06 0.00 6 6 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.09 0.00 7 6 0.02 0.02 0.00 0.03 0.02 0.02 0.02 -0.08 -0.01 8 1 0.17 0.06 0.01 -0.02 0.02 -0.08 -0.30 -0.16 0.03 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 -0.08 -0.01 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.03 0.00 11 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 13 1 -0.07 0.00 0.01 0.02 0.01 0.00 -0.02 -0.08 0.00 14 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.05 -0.02 0.00 15 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.02 0.00 16 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 0.02 0.00 17 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 18 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 19 1 0.01 -0.02 0.00 -0.05 0.04 0.01 -0.41 0.44 0.05 20 1 -0.05 0.01 0.00 0.01 -0.01 0.00 0.32 -0.03 -0.03 21 1 0.11 0.01 0.00 -0.09 0.01 0.00 0.05 -0.04 -0.01 22 1 0.03 -0.10 0.01 -0.01 0.05 -0.04 -0.26 0.34 0.05 23 6 0.01 0.01 0.04 0.04 -0.04 0.07 0.02 -0.01 0.05 24 8 0.01 0.03 -0.03 0.00 0.07 -0.08 0.01 0.04 -0.03 25 1 -0.05 -0.16 0.13 -0.05 -0.14 0.08 -0.03 -0.14 0.11 26 8 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 27 6 0.11 0.05 0.04 -0.04 0.14 -0.13 0.02 -0.02 0.00 28 1 -0.28 -0.18 0.43 0.25 -0.13 -0.22 -0.05 0.03 0.03 29 1 0.01 -0.06 -0.40 -0.12 -0.25 0.35 0.03 0.05 -0.09 30 1 -0.10 0.03 -0.33 0.39 0.10 -0.51 -0.08 -0.01 0.06 31 1 -0.31 -0.14 -0.39 0.14 -0.14 0.08 -0.29 0.02 -0.10 46 47 48 A A A Frequencies -- 1181.3860 1184.4255 1193.3542 Red. masses -- 2.1845 1.2674 1.5664 Frc consts -- 1.7964 1.0475 1.3143 IR Inten -- 202.7617 0.9673 28.3216 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.05 0.00 0.00 0.00 0.05 -0.02 0.00 2 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.04 0.04 0.00 3 6 0.03 -0.02 0.00 0.00 0.00 0.00 -0.07 0.02 0.00 4 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.05 -0.06 -0.01 5 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.05 0.06 0.00 6 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 8 1 -0.19 -0.03 0.03 0.00 0.00 0.00 0.17 0.01 -0.02 9 6 -0.03 0.03 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 10 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.04 0.01 0.00 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 12 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.04 0.02 0.00 13 1 -0.09 0.02 0.01 0.00 0.00 -0.01 -0.15 -0.03 0.01 14 8 0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.04 0.00 15 6 -0.01 0.00 0.00 0.01 -0.01 0.14 -0.01 0.08 0.01 16 1 -0.02 -0.01 0.01 -0.02 0.01 -0.27 -0.24 -0.24 0.00 17 1 0.02 0.00 0.00 -0.48 -0.44 -0.16 0.20 0.01 -0.06 18 1 0.00 -0.01 0.01 0.46 0.46 -0.19 0.21 0.02 0.03 19 1 0.21 -0.22 -0.03 0.00 0.00 -0.02 0.19 -0.14 -0.02 20 1 -0.26 -0.02 0.02 0.00 0.00 0.00 -0.24 -0.01 0.02 21 1 -0.26 -0.02 0.02 -0.01 0.00 0.00 0.46 0.02 -0.04 22 1 0.18 -0.19 -0.02 0.01 -0.01 0.00 -0.42 0.39 0.07 23 6 0.03 -0.05 0.18 0.00 0.00 0.00 0.00 0.00 0.03 24 8 0.02 0.12 -0.10 0.00 0.00 0.00 0.00 0.02 -0.02 25 1 -0.07 -0.43 0.31 0.00 0.00 0.00 -0.01 -0.06 0.04 26 8 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 27 6 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 28 1 0.06 0.12 -0.16 0.00 0.00 0.00 0.05 -0.01 -0.05 29 1 0.04 0.11 0.06 0.00 0.00 0.00 -0.02 -0.02 0.08 30 1 -0.06 -0.05 0.26 0.00 0.00 0.00 0.04 0.00 0.01 31 1 -0.25 0.05 -0.27 0.00 0.00 0.00 0.10 -0.02 -0.06 49 50 51 A A A Frequencies -- 1200.2895 1207.2141 1219.0497 Red. masses -- 1.6726 1.3717 1.6576 Frc consts -- 1.4197 1.1778 1.4513 IR Inten -- 34.0005 77.8414 4.3219 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 0.06 -0.01 -0.01 0.05 -0.03 0.00 2 6 -0.06 0.00 0.01 -0.10 0.04 0.01 -0.06 0.06 0.00 3 6 -0.02 0.02 0.00 0.00 -0.03 0.00 -0.03 -0.01 0.00 4 6 0.05 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.06 0.00 5 6 -0.12 -0.03 0.01 0.04 0.00 0.00 0.10 0.05 0.00 6 6 -0.08 -0.03 0.00 0.00 0.00 0.00 0.05 0.01 0.00 7 6 0.02 -0.01 0.00 0.01 0.02 0.00 -0.04 -0.01 0.00 8 1 0.37 0.06 -0.02 0.42 0.11 -0.03 0.07 0.01 -0.01 9 6 0.05 0.02 0.00 0.03 0.01 0.00 -0.01 -0.02 0.00 10 6 -0.02 0.02 0.00 -0.03 0.02 0.00 0.01 -0.03 0.00 11 6 -0.06 0.00 0.00 0.05 -0.01 0.00 -0.02 0.06 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 1 0.48 0.09 -0.03 -0.34 -0.08 0.02 -0.31 -0.08 0.02 14 8 0.06 0.03 0.00 -0.05 -0.02 0.00 -0.05 0.05 0.01 15 6 -0.01 -0.06 0.00 0.01 0.04 0.00 0.09 -0.09 -0.01 16 1 0.14 0.15 0.00 -0.11 -0.13 0.00 0.47 0.46 -0.02 17 1 -0.10 -0.02 0.03 0.07 0.01 -0.02 -0.37 0.00 0.10 18 1 -0.11 -0.01 -0.02 0.07 0.01 0.01 -0.38 0.01 -0.04 19 1 -0.03 0.03 0.00 -0.30 0.32 0.04 0.08 -0.12 -0.01 20 1 0.38 0.09 -0.02 0.41 0.09 -0.03 -0.05 -0.03 0.00 21 1 0.51 0.12 -0.03 -0.23 -0.08 0.02 0.08 -0.05 -0.01 22 1 -0.02 0.03 0.00 0.21 -0.28 -0.04 -0.16 0.12 0.02 23 6 0.01 -0.01 0.05 0.00 0.00 0.02 -0.01 0.00 0.01 24 8 0.01 0.04 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 25 1 -0.02 -0.15 0.11 0.00 -0.06 0.04 0.00 -0.01 0.00 26 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 -0.02 -0.03 0.00 -0.02 -0.01 0.00 -0.02 0.01 0.00 28 1 0.03 0.04 -0.07 0.05 0.01 -0.06 0.05 -0.02 -0.04 29 1 0.01 0.04 0.03 -0.01 0.01 0.06 -0.02 -0.03 0.07 30 1 0.00 -0.02 0.09 0.04 -0.01 0.03 0.05 0.00 -0.01 31 1 0.11 0.01 -0.09 0.20 -0.01 -0.04 0.11 -0.03 -0.03 52 53 54 A A A Frequencies -- 1277.7406 1295.6726 1304.9152 Red. masses -- 2.2829 1.5584 1.6164 Frc consts -- 2.1960 1.5414 1.6217 IR Inten -- 39.0260 8.2193 2.8065 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.00 0.06 -0.01 0.02 -0.08 0.02 -0.04 2 6 -0.13 0.14 0.01 0.03 0.04 0.00 -0.01 -0.04 0.00 3 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.02 0.00 4 6 -0.02 -0.06 0.00 0.02 0.05 0.00 0.01 0.03 0.00 5 6 -0.02 0.03 0.00 0.02 -0.12 -0.01 0.02 -0.09 -0.01 6 6 0.19 0.08 -0.01 0.01 -0.12 -0.01 0.09 -0.05 -0.01 7 6 -0.03 -0.02 0.00 -0.04 0.02 0.00 -0.02 0.07 0.00 8 1 -0.42 -0.09 0.02 -0.43 -0.07 0.03 -0.30 0.02 0.03 9 6 0.01 -0.05 0.00 0.02 0.05 0.00 0.02 0.02 0.00 10 6 -0.03 -0.04 0.00 -0.02 0.01 0.00 -0.04 -0.01 0.00 11 6 -0.03 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 12 6 -0.05 -0.03 0.00 -0.02 0.04 0.00 -0.03 0.04 0.00 13 1 0.40 0.08 -0.03 -0.35 -0.04 0.02 -0.21 0.00 0.02 14 8 0.06 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 15 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 -0.12 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 17 1 0.10 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.28 0.23 0.03 -0.03 0.01 0.00 -0.12 0.08 0.01 20 1 -0.34 -0.14 0.02 0.42 0.14 -0.03 0.03 0.01 0.00 21 1 0.30 0.01 -0.02 0.36 0.12 -0.02 0.24 0.08 -0.01 22 1 0.18 -0.20 -0.03 -0.01 -0.02 0.00 -0.09 0.10 0.01 23 6 -0.02 0.00 0.01 -0.01 0.00 0.03 0.01 0.01 -0.07 24 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.03 0.04 0.02 25 1 0.01 0.03 -0.04 0.04 0.22 -0.19 -0.06 -0.40 0.34 26 8 0.01 0.00 0.00 0.01 0.03 -0.01 -0.03 -0.05 0.01 27 6 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.03 0.00 0.01 28 1 0.08 -0.03 -0.06 0.05 -0.03 -0.04 -0.07 0.01 0.08 29 1 -0.03 -0.02 0.08 -0.02 -0.02 0.08 0.01 -0.01 -0.08 30 1 0.10 0.00 -0.03 0.06 0.01 -0.01 -0.08 0.00 -0.01 31 1 0.01 -0.05 -0.06 -0.42 -0.03 -0.10 0.57 0.05 0.27 55 56 57 A A A Frequencies -- 1317.4035 1330.9436 1392.2157 Red. masses -- 3.0255 1.4879 2.1000 Frc consts -- 3.0938 1.5529 2.3982 IR Inten -- 328.6485 5.0778 5.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 0.08 -0.04 -0.01 0.05 2 6 -0.01 -0.01 0.00 -0.02 -0.06 -0.01 0.04 0.07 0.00 3 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.04 0.00 4 6 -0.01 0.02 0.00 0.01 0.01 0.00 -0.07 -0.02 0.00 5 6 -0.14 -0.06 0.01 0.01 -0.02 0.00 -0.06 -0.03 0.00 6 6 -0.02 -0.01 0.00 0.06 0.00 0.00 -0.06 0.10 0.01 7 6 0.03 0.01 0.00 -0.01 0.05 0.00 0.08 -0.06 -0.01 8 1 -0.15 -0.02 0.01 0.02 0.06 -0.01 -0.15 -0.12 0.00 9 6 0.01 0.09 0.00 0.02 0.00 0.00 -0.10 -0.05 0.01 10 6 0.05 -0.03 -0.01 -0.02 -0.01 0.00 0.03 -0.01 0.00 11 6 0.22 -0.17 -0.02 -0.01 0.00 0.00 0.08 0.14 0.00 12 6 0.05 0.02 0.00 -0.01 0.02 0.00 0.03 -0.08 -0.01 13 1 0.19 0.05 -0.01 -0.04 0.01 0.00 -0.21 -0.15 0.01 14 8 -0.19 0.05 0.02 0.01 0.00 0.00 -0.02 -0.03 0.00 15 6 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.12 0.04 -0.01 0.00 0.00 0.00 -0.05 -0.04 0.00 17 1 -0.29 0.00 0.04 0.01 0.00 0.00 0.02 -0.02 -0.03 18 1 -0.30 0.01 0.00 0.01 0.00 0.00 0.02 -0.02 0.02 19 1 -0.22 0.27 0.03 -0.07 0.04 0.01 0.29 -0.30 -0.04 20 1 -0.51 -0.01 0.04 -0.10 -0.03 0.01 0.23 0.02 -0.02 21 1 0.29 0.09 -0.02 -0.01 0.01 0.00 0.40 0.07 -0.02 22 1 0.23 -0.20 -0.04 -0.09 0.11 0.02 0.32 -0.31 -0.05 23 6 0.00 0.00 0.01 0.03 -0.03 0.08 -0.01 0.01 -0.05 24 8 0.00 -0.01 0.00 -0.03 -0.03 -0.02 0.01 0.00 0.01 25 1 0.01 0.06 -0.05 0.03 0.35 -0.29 -0.01 -0.09 0.08 26 8 0.00 0.01 0.00 0.01 0.03 -0.02 0.00 0.00 0.01 27 6 0.00 -0.01 0.00 0.02 -0.07 -0.02 0.01 -0.02 0.00 28 1 0.00 0.01 -0.01 -0.02 0.15 -0.10 0.00 0.08 -0.05 29 1 0.01 0.02 -0.01 0.09 0.14 -0.11 0.03 0.07 -0.05 30 1 0.00 0.00 0.01 -0.09 -0.05 0.15 -0.02 -0.02 0.00 31 1 -0.03 0.00 -0.02 0.45 -0.01 -0.63 0.30 -0.02 -0.28 58 59 60 A A A Frequencies -- 1412.8466 1414.1704 1429.9924 Red. masses -- 2.5712 2.5836 4.6482 Frc consts -- 3.0240 3.0443 5.6002 IR Inten -- 51.5022 9.2185 11.4507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.14 -0.02 -0.02 -0.09 -0.10 -0.01 -0.04 2 6 0.00 -0.03 0.01 -0.06 -0.02 0.01 0.13 0.17 0.00 3 6 0.03 0.01 0.00 -0.08 0.07 0.01 0.15 -0.09 -0.02 4 6 -0.03 0.03 0.00 0.05 -0.07 -0.01 -0.21 -0.03 0.01 5 6 0.02 -0.10 -0.01 -0.06 0.06 0.01 -0.05 0.27 0.02 6 6 0.03 0.10 0.00 -0.03 0.00 0.00 0.06 -0.27 -0.02 7 6 -0.03 -0.01 0.00 0.11 0.03 -0.01 -0.15 -0.05 0.01 8 1 0.30 0.05 0.00 -0.37 -0.07 0.04 -0.14 -0.06 0.02 9 6 -0.09 0.00 0.01 0.11 -0.05 -0.01 0.00 0.05 0.00 10 6 0.07 -0.07 -0.01 -0.11 0.08 0.01 -0.03 0.05 0.00 11 6 0.06 0.10 0.00 -0.07 -0.04 0.00 0.03 -0.04 0.00 12 6 -0.09 -0.04 0.00 0.16 0.03 -0.01 0.06 -0.05 -0.01 13 1 0.03 -0.02 0.00 -0.33 -0.08 0.02 0.29 0.00 -0.02 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 15 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 -0.07 -0.09 0.00 0.09 0.13 0.00 -0.01 -0.02 0.00 17 1 -0.03 -0.01 -0.02 0.08 0.01 0.00 -0.04 -0.01 0.00 18 1 -0.02 -0.02 0.02 0.08 0.01 -0.02 -0.04 -0.01 0.01 19 1 -0.04 0.04 0.01 0.18 -0.25 -0.03 0.08 -0.06 -0.01 20 1 0.01 0.02 0.00 -0.11 -0.11 0.00 0.42 0.14 -0.02 21 1 0.20 0.08 -0.01 -0.03 -0.09 0.00 0.06 0.04 0.00 22 1 -0.06 0.11 0.02 0.22 -0.28 -0.04 0.08 0.01 0.00 23 6 0.07 -0.06 0.19 0.04 -0.04 0.12 0.04 -0.02 0.08 24 8 -0.03 -0.01 -0.05 -0.02 0.00 -0.03 -0.01 0.00 -0.02 25 1 0.04 0.34 -0.30 0.02 0.20 -0.18 0.01 0.14 -0.12 26 8 -0.01 0.02 -0.03 0.00 0.01 -0.02 -0.01 0.00 -0.01 27 6 0.01 0.03 0.04 -0.01 0.01 0.05 0.02 0.00 0.01 28 1 0.03 -0.03 0.04 0.08 0.04 -0.05 -0.02 0.05 0.01 29 1 -0.07 -0.13 -0.07 -0.03 0.00 -0.14 -0.02 -0.08 -0.03 30 1 -0.06 0.02 -0.15 0.02 -0.01 -0.20 -0.13 0.00 -0.05 31 1 0.11 0.03 0.64 0.14 0.01 0.37 0.50 0.01 0.15 61 62 63 A A A Frequencies -- 1437.0762 1466.3345 1501.2132 Red. masses -- 1.2369 3.2221 1.2395 Frc consts -- 1.5050 4.0818 1.6459 IR Inten -- 7.8722 4.6932 19.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.06 -0.03 -0.01 0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.04 0.16 0.00 -0.04 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.13 -0.02 0.01 0.00 -0.01 0.00 4 6 0.00 0.01 0.00 0.11 -0.02 -0.01 0.04 0.01 0.00 5 6 0.02 0.00 0.00 0.17 -0.02 -0.01 -0.02 0.01 0.00 6 6 -0.01 -0.01 0.00 -0.15 0.01 0.01 0.03 0.00 0.00 7 6 -0.01 0.00 0.00 0.12 -0.05 -0.01 0.02 0.02 0.00 8 1 0.00 0.00 0.00 -0.45 -0.18 0.03 -0.07 0.00 0.01 9 6 -0.01 0.01 0.00 -0.11 0.02 0.01 0.00 -0.03 0.00 10 6 0.02 -0.01 0.00 0.12 0.02 -0.01 -0.04 0.05 0.01 11 6 0.00 -0.01 0.00 -0.06 -0.15 0.00 0.01 0.00 0.00 12 6 -0.02 0.00 0.00 -0.12 0.06 0.01 -0.02 -0.01 0.00 13 1 0.06 0.02 0.00 0.33 0.18 -0.02 0.06 0.01 0.00 14 8 0.00 0.00 0.00 0.02 0.03 0.00 0.03 0.01 0.00 15 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.08 0.05 0.00 16 1 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.31 -0.49 -0.02 17 1 -0.01 0.00 0.00 -0.06 0.02 0.03 -0.47 -0.17 -0.12 18 1 -0.01 0.00 0.00 -0.06 0.02 -0.02 -0.47 -0.17 0.17 19 1 -0.02 0.04 0.00 -0.03 0.21 0.01 0.16 -0.18 -0.02 20 1 0.03 0.02 0.00 0.21 0.10 -0.01 0.12 -0.01 -0.01 21 1 -0.04 0.00 0.00 -0.19 -0.10 0.01 -0.11 -0.03 0.01 22 1 -0.05 0.05 0.02 0.03 -0.22 -0.02 -0.07 0.06 0.01 23 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 0.00 0.00 0.00 24 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 25 1 0.00 -0.04 0.03 0.00 0.06 -0.05 0.00 0.00 0.00 26 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 -0.05 -0.04 0.12 0.02 0.00 -0.01 0.00 0.00 0.00 28 1 0.35 0.29 -0.36 -0.04 -0.01 0.04 0.02 -0.05 0.01 29 1 -0.01 0.23 -0.48 -0.01 -0.08 0.03 0.00 0.01 -0.02 30 1 0.18 -0.08 -0.54 -0.09 0.01 0.04 0.03 0.00 0.03 31 1 -0.04 0.00 -0.03 0.43 -0.02 0.02 -0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1520.9044 1522.8096 1527.1178 Red. masses -- 1.0736 1.0484 1.0577 Frc consts -- 1.4632 1.4325 1.4532 IR Inten -- 6.9549 5.2018 7.7769 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 16 1 -0.05 -0.07 -0.03 0.06 -0.03 0.72 0.00 -0.01 0.00 17 1 -0.04 0.00 0.00 -0.46 0.11 0.09 0.00 0.01 0.01 18 1 -0.08 0.01 0.00 0.46 -0.17 0.05 0.00 0.01 -0.01 19 1 -0.02 0.02 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 20 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 1 0.07 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 22 1 0.05 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 6 0.04 -0.04 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 28 1 -0.36 0.59 0.00 -0.02 0.03 0.00 -0.30 -0.09 0.23 29 1 0.10 0.04 0.45 0.00 0.00 0.02 0.23 0.61 0.12 30 1 -0.28 -0.04 -0.42 -0.01 0.00 -0.02 0.62 -0.04 -0.04 31 1 -0.06 -0.01 0.03 0.00 0.00 0.00 0.03 -0.01 0.08 67 68 69 A A A Frequencies -- 1532.5746 1538.9285 1560.7269 Red. masses -- 1.2592 1.6457 3.3226 Frc consts -- 1.7425 2.2963 4.7685 IR Inten -- 61.8421 0.8266 65.5711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.02 -0.02 0.00 2 6 -0.04 0.02 0.00 -0.08 0.04 0.01 0.03 0.17 0.01 3 6 0.02 -0.05 0.00 0.03 -0.08 -0.01 0.03 -0.12 -0.01 4 6 0.05 0.03 0.00 0.09 0.05 0.00 0.08 0.07 0.00 5 6 -0.04 -0.01 0.00 -0.10 -0.01 0.01 -0.10 -0.04 0.01 6 6 0.03 0.00 0.00 0.04 0.00 0.00 -0.15 -0.03 0.01 7 6 0.03 0.01 0.00 0.05 0.01 0.00 0.02 -0.07 0.00 8 1 -0.10 -0.01 0.01 -0.18 -0.03 0.01 -0.12 -0.11 0.00 9 6 -0.03 -0.01 0.00 -0.05 -0.02 0.00 0.16 0.09 -0.01 10 6 -0.01 0.02 0.00 -0.02 0.03 0.00 0.03 -0.16 -0.01 11 6 0.06 -0.01 -0.01 0.09 0.01 -0.01 -0.07 0.18 0.01 12 6 -0.02 -0.02 0.00 -0.01 -0.03 0.00 0.09 -0.04 -0.01 13 1 0.08 0.00 -0.01 0.07 -0.02 -0.01 -0.27 -0.13 0.01 14 8 -0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 -0.02 0.00 15 6 -0.03 0.04 0.01 -0.01 -0.05 0.00 0.01 0.02 0.00 16 1 0.21 0.36 -0.04 -0.03 -0.06 0.01 -0.09 -0.12 0.00 17 1 0.18 -0.43 -0.36 0.09 0.42 0.33 -0.11 -0.10 -0.08 18 1 0.18 -0.45 0.28 0.06 0.44 -0.30 -0.10 -0.11 0.09 19 1 0.08 -0.07 -0.01 0.15 -0.15 -0.02 -0.36 0.24 0.04 20 1 0.11 0.02 -0.01 0.16 0.02 -0.01 -0.48 -0.03 0.03 21 1 -0.17 -0.02 0.01 -0.30 -0.02 0.02 -0.26 0.00 0.02 22 1 -0.14 0.13 0.02 -0.25 0.22 0.04 -0.20 0.12 0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 28 1 -0.09 0.10 0.02 -0.09 0.11 0.02 -0.04 0.01 0.02 29 1 0.03 0.04 0.10 0.03 0.02 0.11 0.02 0.05 0.03 30 1 -0.02 -0.01 -0.08 -0.03 -0.01 -0.08 0.04 0.00 -0.02 31 1 0.02 -0.01 0.01 0.03 -0.01 0.01 0.20 -0.02 0.00 70 71 72 A A A Frequencies -- 1620.4554 1666.0308 1690.7853 Red. masses -- 6.8577 5.5901 6.3021 Frc consts -- 10.6097 9.1418 10.6149 IR Inten -- 4.2448 97.0299 61.4316 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 2 6 -0.09 -0.22 0.00 0.21 0.08 -0.01 0.15 0.06 -0.01 3 6 -0.15 0.18 0.02 -0.22 0.09 0.02 -0.16 0.06 0.02 4 6 0.13 -0.11 -0.02 0.22 -0.03 -0.02 0.23 0.01 -0.02 5 6 -0.04 0.28 0.02 0.02 0.00 0.00 -0.25 -0.03 0.02 6 6 0.01 -0.28 -0.01 0.02 -0.02 0.00 0.25 0.04 -0.02 7 6 0.13 0.15 0.00 -0.22 -0.09 0.01 -0.23 -0.06 0.01 8 1 -0.32 0.07 0.03 0.31 0.01 -0.02 0.32 0.04 -0.02 9 6 -0.12 0.12 0.01 0.20 -0.01 -0.02 -0.25 -0.02 0.02 10 6 0.16 -0.21 -0.02 -0.20 0.07 0.02 0.17 -0.04 -0.01 11 6 0.05 0.24 0.01 0.22 0.09 -0.01 -0.16 -0.08 0.01 12 6 -0.09 -0.15 0.00 -0.22 -0.09 0.01 0.24 0.06 -0.01 13 1 0.22 -0.09 -0.02 0.30 0.01 -0.02 -0.31 -0.06 0.02 14 8 0.00 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 15 6 -0.01 0.01 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 16 1 -0.03 -0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 17 1 0.01 -0.01 -0.02 0.08 0.06 0.05 -0.06 -0.04 -0.04 18 1 0.01 -0.01 0.02 0.07 0.06 -0.05 -0.06 -0.05 0.04 19 1 -0.23 0.23 0.03 0.13 -0.30 -0.02 -0.05 0.21 0.01 20 1 0.11 0.18 0.00 -0.19 -0.11 0.01 0.31 0.10 -0.02 21 1 -0.15 -0.18 0.00 -0.19 -0.14 0.01 -0.27 -0.10 0.01 22 1 0.17 -0.19 -0.03 0.16 -0.35 -0.04 0.08 -0.22 -0.02 23 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 29 1 -0.01 -0.03 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 30 1 -0.03 0.00 0.02 0.02 0.00 0.00 0.01 0.00 -0.01 31 1 -0.17 0.01 0.01 0.09 -0.01 -0.02 0.05 -0.01 -0.01 73 74 75 A A A Frequencies -- 1834.5896 3024.8319 3062.9826 Red. masses -- 9.4492 1.0349 1.0362 Frc consts -- 18.7380 5.5789 5.7276 IR Inten -- 244.6536 74.8723 28.7155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.05 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.24 0.17 0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.05 -0.40 0.54 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.03 -0.35 -0.58 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.34 0.61 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 8 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.06 0.36 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 26 8 -0.21 -0.38 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 -0.04 28 1 -0.05 -0.06 0.07 0.00 0.00 0.00 0.33 0.20 0.41 29 1 0.02 0.01 0.02 0.00 0.00 0.00 -0.64 0.24 0.06 30 1 0.03 0.02 0.06 0.00 0.00 0.00 -0.01 -0.45 0.02 31 1 -0.16 -0.05 -0.18 0.00 0.00 0.00 0.00 -0.05 0.00 76 77 78 A A A Frequencies -- 3083.5202 3083.8350 3130.8963 Red. masses -- 1.0846 1.1068 1.1024 Frc consts -- 6.0758 6.2017 6.3668 IR Inten -- 8.5229 45.1006 32.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 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 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.09 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 -0.06 0.44 -0.55 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 -0.02 -0.38 -0.59 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 -0.02 0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 -0.25 -0.50 29 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.64 0.25 0.08 30 1 0.00 0.14 -0.01 0.00 0.00 0.00 0.03 0.23 -0.01 31 1 0.01 -0.98 0.07 0.00 0.01 0.00 0.00 0.05 0.00 79 80 81 A A A Frequencies -- 3151.8598 3156.2519 3172.7207 Red. masses -- 1.1023 1.0994 1.0900 Frc consts -- 6.4520 6.4530 6.4643 IR Inten -- 13.2557 29.9912 12.3969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 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 0.02 -0.08 -0.01 8 1 -0.01 0.03 0.00 0.00 0.00 0.00 -0.20 0.96 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.07 0.06 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.78 -0.55 -0.08 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.11 0.16 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 -0.09 -0.17 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.02 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.16 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 22 1 0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.28 -0.16 -0.36 0.00 0.00 0.00 0.01 0.00 0.01 29 1 0.16 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 -0.02 -0.84 0.06 0.00 0.00 0.00 0.00 0.02 0.00 31 1 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 0.03 0.00 82 83 84 A A A Frequencies -- 3183.8502 3184.3426 3205.1179 Red. masses -- 1.0887 1.0884 1.0906 Frc consts -- 6.5023 6.5022 6.6011 IR Inten -- 21.5366 1.2168 6.3432 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 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 4 6 0.01 -0.06 0.00 -0.01 0.05 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.02 0.07 0.00 -0.04 0.16 0.01 0.00 -0.01 0.00 9 6 0.01 -0.06 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.08 -0.01 13 1 0.00 -0.03 0.00 -0.02 0.08 0.01 -0.22 0.94 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.09 -0.09 0.00 -0.10 -0.09 0.00 0.00 0.00 0.00 20 1 -0.13 0.65 0.04 -0.14 0.68 0.04 0.01 -0.04 0.00 21 1 -0.14 0.66 0.05 0.13 -0.61 -0.04 0.00 0.00 0.00 22 1 -0.20 -0.18 0.00 0.19 0.17 0.00 -0.16 -0.15 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3208.5836 3230.1971 3678.5651 Red. masses -- 1.0935 1.0911 1.0638 Frc consts -- 6.6326 6.7076 8.4817 IR Inten -- 9.6672 14.1970 48.8535 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 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 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 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.72 0.66 -0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.04 0.18 0.01 0.00 0.00 0.00 21 1 -0.08 0.36 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.67 0.60 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.04 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.44 0.72 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 230.09429 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1251.600995 9220.281300 9544.662304 X 0.999958 0.003010 -0.008699 Y -0.002903 0.999920 0.012299 Z 0.008735 -0.012273 0.999887 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06920 0.00939 0.00907 Rotational constants (GHZ): 1.44195 0.19574 0.18908 Zero-point vibrational energy 661994.3 (Joules/Mol) 158.22043 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.14 55.23 78.12 113.12 170.70 (Kelvin) 204.65 267.76 275.43 318.49 336.33 348.81 401.03 425.86 485.64 567.21 599.50 610.56 671.70 703.55 762.45 780.00 837.57 869.75 918.36 941.23 984.41 1010.01 1083.07 1104.33 1150.79 1169.61 1178.11 1205.26 1239.10 1280.61 1301.70 1349.17 1368.34 1405.84 1411.92 1456.02 1554.59 1580.88 1587.40 1685.23 1699.75 1704.12 1716.97 1726.95 1736.91 1753.94 1838.38 1864.18 1877.48 1895.45 1914.93 2003.09 2032.77 2034.67 2057.44 2067.63 2109.73 2159.91 2188.24 2190.98 2197.18 2205.03 2214.17 2245.54 2331.47 2397.04 2432.66 2639.56 4352.05 4406.94 4436.49 4436.95 4504.66 4534.82 4541.14 4564.83 4580.84 4581.55 4611.44 4616.43 4647.53 5292.63 Zero-point correction= 0.252140 (Hartree/Particle) Thermal correction to Energy= 0.267397 Thermal correction to Enthalpy= 0.268341 Thermal correction to Gibbs Free Energy= 0.208574 Sum of electronic and zero-point Energies= -767.358431 Sum of electronic and thermal Energies= -767.343174 Sum of electronic and thermal Enthalpies= -767.342230 Sum of electronic and thermal Free Energies= -767.401997 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.794 58.509 125.790 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.202 Rotational 0.889 2.981 33.065 Vibrational 166.017 52.547 50.522 Vibration 1 0.594 1.983 5.741 Vibration 2 0.594 1.982 5.341 Vibration 3 0.596 1.976 4.654 Vibration 4 0.600 1.964 3.925 Vibration 5 0.609 1.934 3.122 Vibration 6 0.616 1.911 2.774 Vibration 7 0.632 1.859 2.266 Vibration 8 0.634 1.852 2.214 Vibration 9 0.648 1.809 1.948 Vibration 10 0.654 1.789 1.850 Vibration 11 0.659 1.775 1.785 Vibration 12 0.679 1.713 1.541 Vibration 13 0.690 1.681 1.440 Vibration 14 0.718 1.601 1.224 Vibration 15 0.761 1.483 0.984 Vibration 16 0.780 1.434 0.903 Vibration 17 0.786 1.417 0.877 Vibration 18 0.824 1.324 0.746 Vibration 19 0.845 1.274 0.686 Vibration 20 0.885 1.184 0.587 Vibration 21 0.897 1.157 0.561 Vibration 22 0.939 1.070 0.481 Vibration 23 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.115516D-95 -95.937357 -220.903927 Total V=0 0.109367D+21 20.038887 46.141241 Vib (Bot) 0.224129-110 -110.649502 -254.779895 Vib (Bot) 1 0.659923D+01 0.819493 1.886953 Vib (Bot) 2 0.539036D+01 0.731617 1.684612 Vib (Bot) 3 0.380559D+01 0.580422 1.336471 Vib (Bot) 4 0.261992D+01 0.418287 0.963142 Vib (Bot) 5 0.172296D+01 0.236276 0.544045 Vib (Bot) 6 0.142867D+01 0.154932 0.356744 Vib (Bot) 7 0.107692D+01 0.032185 0.074108 Vib (Bot) 8 0.104492D+01 0.019085 0.043944 Vib (Bot) 9 0.893080D+00 -0.049110 -0.113079 Vib (Bot) 10 0.841154D+00 -0.075124 -0.172980 Vib (Bot) 11 0.807906D+00 -0.092639 -0.213309 Vib (Bot) 12 0.690248D+00 -0.160995 -0.370704 Vib (Bot) 13 0.643963D+00 -0.191139 -0.440114 Vib (Bot) 14 0.550968D+00 -0.258873 -0.596078 Vib (Bot) 15 0.454013D+00 -0.342931 -0.789628 Vib (Bot) 16 0.422475D+00 -0.374199 -0.861624 Vib (Bot) 17 0.412390D+00 -0.384692 -0.885785 Vib (Bot) 18 0.362254D+00 -0.440986 -1.015408 Vib (Bot) 19 0.339373D+00 -0.469322 -1.080654 Vib (Bot) 20 0.301814D+00 -0.520261 -1.197946 Vib (Bot) 21 0.291658D+00 -0.535126 -1.232173 Vib (Bot) 22 0.261198D+00 -0.583031 -1.342478 Vib (Bot) 23 0.245867D+00 -0.609300 -1.402965 Vib (V=0) 0.212198D+06 5.326741 12.265274 Vib (V=0) 1 0.711815D+01 0.852367 1.962647 Vib (V=0) 2 0.591350D+01 0.771844 1.777237 Vib (V=0) 3 0.433829D+01 0.637319 1.467481 Vib (V=0) 4 0.316720D+01 0.500676 1.152848 Vib (V=0) 5 0.229404D+01 0.360602 0.830317 Vib (V=0) 6 0.201364D+01 0.303981 0.699943 Vib (V=0) 7 0.168733D+01 0.227201 0.523150 Vib (V=0) 8 0.165839D+01 0.219686 0.505847 Vib (V=0) 9 0.152352D+01 0.182848 0.421023 Vib (V=0) 10 0.147854D+01 0.169833 0.391055 Vib (V=0) 11 0.145011D+01 0.161402 0.371641 Vib (V=0) 12 0.135232D+01 0.131078 0.301819 Vib (V=0) 13 0.131528D+01 0.119020 0.274053 Vib (V=0) 14 0.124402D+01 0.094827 0.218348 Vib (V=0) 15 0.117537D+01 0.070176 0.161585 Vib (V=0) 16 0.115459D+01 0.062427 0.143743 Vib (V=0) 17 0.114812D+01 0.059989 0.138130 Vib (V=0) 18 0.111744D+01 0.048223 0.111038 Vib (V=0) 19 0.110430D+01 0.043086 0.099209 Vib (V=0) 20 0.108403D+01 0.035041 0.080686 Vib (V=0) 21 0.107885D+01 0.032960 0.075893 Vib (V=0) 22 0.106411D+01 0.026988 0.062142 Vib (V=0) 23 0.105718D+01 0.024149 0.055606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137187D+09 8.137314 18.736858 Rotational 0.375692D+07 6.574832 15.139110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077250 -0.000004642 -0.000101186 2 6 -0.000039698 0.000008791 0.000006515 3 6 0.000016336 -0.000022055 0.000000431 4 6 0.000009060 -0.000003033 -0.000014035 5 6 -0.000009406 -0.000001767 0.000010179 6 6 -0.000005173 -0.000002848 0.000016023 7 6 0.000014064 0.000002634 -0.000015802 8 1 -0.000003580 0.000002907 0.000000832 9 6 0.000005391 -0.000002261 -0.000004915 10 6 -0.000004221 -0.000003091 -0.000002214 11 6 0.000006506 0.000018573 0.000009819 12 6 -0.000000551 -0.000009135 -0.000017415 13 1 -0.000000684 -0.000003645 0.000001259 14 8 -0.000015173 -0.000004315 0.000007146 15 6 0.000014489 -0.000015225 0.000002523 16 1 -0.000004596 -0.000003980 0.000001950 17 1 -0.000001646 -0.000000446 -0.000002872 18 1 -0.000005269 -0.000001493 0.000002869 19 1 0.000000554 -0.000000292 0.000000725 20 1 0.000000533 0.000003464 -0.000001860 21 1 -0.000001980 -0.000002845 0.000002273 22 1 -0.000004884 0.000004793 0.000006041 23 6 -0.000015589 -0.000025903 0.000016625 24 8 -0.000003326 0.000002811 0.000007648 25 1 0.000004256 -0.000001317 -0.000000970 26 8 -0.000009169 -0.000002297 0.000003467 27 6 -0.000006308 0.000043481 0.000098866 28 1 -0.000020027 0.000022509 -0.000020655 29 1 -0.000002844 0.000006595 -0.000012335 30 1 0.000010764 0.000012611 -0.000023120 31 1 -0.000005077 -0.000018581 0.000022191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101186 RMS 0.000020258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086829 RMS 0.000010317 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 --- 0.00143 0.00237 0.00315 0.00326 0.01268 Eigenvalues --- 0.01498 0.01548 0.01681 0.01741 0.01860 Eigenvalues --- 0.01927 0.02090 0.02172 0.02248 0.02300 Eigenvalues --- 0.02311 0.02397 0.02532 0.02567 0.02748 Eigenvalues --- 0.03227 0.04323 0.04587 0.04746 0.04896 Eigenvalues --- 0.05024 0.05795 0.09061 0.09165 0.11210 Eigenvalues --- 0.11605 0.11765 0.12135 0.12508 0.12627 Eigenvalues --- 0.12937 0.13322 0.13507 0.13968 0.15577 Eigenvalues --- 0.16716 0.17108 0.17413 0.18224 0.18776 Eigenvalues --- 0.18804 0.18950 0.19441 0.19686 0.20237 Eigenvalues --- 0.20426 0.20865 0.21842 0.23969 0.26876 Eigenvalues --- 0.27552 0.28907 0.30529 0.32350 0.32929 Eigenvalues --- 0.33226 0.33674 0.33983 0.34101 0.34604 Eigenvalues --- 0.34801 0.35135 0.35339 0.35814 0.35836 Eigenvalues --- 0.36192 0.36404 0.36749 0.37278 0.38042 Eigenvalues --- 0.39317 0.39764 0.40603 0.41321 0.42531 Eigenvalues --- 0.47798 0.49189 0.49404 0.49846 0.51531 Eigenvalues --- 0.54274 0.88108 Angle between quadratic step and forces= 52.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031855 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88541 0.00001 0.00000 0.00010 0.00010 2.88551 R2 2.87927 -0.00005 0.00000 -0.00026 -0.00026 2.87901 R3 2.90792 -0.00009 0.00000 -0.00030 -0.00030 2.90762 R4 2.06896 -0.00001 0.00000 -0.00002 -0.00002 2.06894 R5 2.69277 0.00001 0.00000 0.00005 0.00005 2.69282 R6 2.60445 -0.00001 0.00000 -0.00004 -0.00004 2.60441 R7 2.59589 0.00000 0.00000 -0.00002 -0.00002 2.59587 R8 2.05293 -0.00001 0.00000 -0.00002 -0.00002 2.05291 R9 2.69057 0.00001 0.00000 0.00004 0.00004 2.69061 R10 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R11 2.70872 0.00000 0.00000 -0.00001 -0.00001 2.70870 R12 2.67027 0.00000 0.00000 -0.00002 -0.00002 2.67025 R13 2.68482 0.00002 0.00000 0.00006 0.00006 2.68488 R14 2.67712 0.00000 0.00000 -0.00002 -0.00002 2.67709 R15 2.05683 0.00000 0.00000 0.00001 0.00001 2.05684 R16 2.60510 0.00001 0.00000 0.00002 0.00002 2.60512 R17 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R18 2.68283 0.00001 0.00000 0.00001 0.00001 2.68284 R19 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R20 2.61512 0.00001 0.00000 0.00003 0.00003 2.61515 R21 2.58265 0.00001 0.00000 0.00001 0.00001 2.58266 R22 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R23 2.68012 0.00000 0.00000 -0.00003 -0.00003 2.68008 R24 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R25 2.07522 0.00000 0.00000 0.00001 0.00001 2.07523 R26 2.07521 0.00000 0.00000 0.00001 0.00001 2.07522 R27 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R28 2.29151 -0.00001 0.00000 0.00000 0.00000 2.29151 R29 1.84487 0.00000 0.00000 0.00000 0.00000 1.84487 R30 2.06788 -0.00001 0.00000 -0.00003 -0.00003 2.06786 R31 2.07031 0.00001 0.00000 0.00006 0.00006 2.07037 R32 2.06555 0.00000 0.00000 -0.00001 -0.00001 2.06555 A1 1.90966 0.00002 0.00000 0.00013 0.00013 1.90978 A2 1.96078 -0.00002 0.00000 -0.00019 -0.00019 1.96060 A3 1.88230 -0.00001 0.00000 -0.00023 -0.00023 1.88208 A4 1.92419 0.00000 0.00000 0.00015 0.00015 1.92434 A5 1.87126 0.00001 0.00000 0.00024 0.00024 1.87150 A6 1.91306 0.00000 0.00000 -0.00010 -0.00010 1.91296 A7 2.10017 -0.00001 0.00000 -0.00008 -0.00008 2.10009 A8 2.10806 0.00001 0.00000 0.00006 0.00006 2.10813 A9 2.07471 0.00000 0.00000 0.00001 0.00001 2.07472 A10 2.11246 0.00000 0.00000 -0.00001 -0.00001 2.11245 A11 2.07733 0.00000 0.00000 0.00001 0.00001 2.07734 A12 2.09331 0.00000 0.00000 -0.00001 -0.00001 2.09330 A13 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A14 2.09654 0.00000 0.00000 0.00003 0.00003 2.09657 A15 2.07281 0.00000 0.00000 -0.00003 -0.00003 2.07277 A16 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A17 2.13728 0.00000 0.00000 0.00000 0.00000 2.13728 A18 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A19 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 A21 2.13773 0.00000 0.00000 0.00000 0.00000 2.13773 A22 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A23 2.09400 0.00000 0.00000 0.00004 0.00004 2.09403 A24 2.06685 0.00000 0.00000 -0.00003 -0.00003 2.06682 A25 2.12153 0.00000 0.00000 0.00001 0.00001 2.12154 A26 2.07513 0.00000 0.00000 -0.00001 -0.00001 2.07512 A27 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A28 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A29 2.08645 0.00000 0.00000 0.00001 0.00001 2.08645 A30 2.10409 0.00000 0.00000 -0.00001 -0.00001 2.10408 A31 2.09404 -0.00001 0.00000 -0.00003 -0.00003 2.09401 A32 2.15924 0.00001 0.00000 0.00001 0.00001 2.15925 A33 2.02991 0.00000 0.00000 0.00002 0.00002 2.02993 A34 2.10978 0.00001 0.00000 0.00002 0.00002 2.10980 A35 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A36 2.07394 0.00000 0.00000 -0.00002 -0.00002 2.07392 A37 2.07269 0.00002 0.00000 0.00004 0.00004 2.07273 A38 1.84637 0.00001 0.00000 0.00004 0.00004 1.84641 A39 1.95088 0.00000 0.00000 0.00000 0.00000 1.95088 A40 1.95078 0.00001 0.00000 0.00003 0.00003 1.95081 A41 1.90432 0.00000 0.00000 -0.00001 -0.00001 1.90431 A42 1.90449 0.00000 0.00000 -0.00001 -0.00001 1.90448 A43 1.90540 0.00000 0.00000 -0.00003 -0.00003 1.90536 A44 1.95387 0.00000 0.00000 0.00003 0.00003 1.95390 A45 2.19251 0.00000 0.00000 -0.00004 -0.00004 2.19247 A46 2.13654 0.00001 0.00000 0.00002 0.00002 2.13656 A47 1.85032 -0.00001 0.00000 -0.00003 -0.00003 1.85030 A48 1.91880 -0.00002 0.00000 -0.00006 -0.00006 1.91873 A49 1.93595 -0.00001 0.00000 -0.00011 -0.00011 1.93584 A50 1.93394 0.00001 0.00000 0.00015 0.00015 1.93408 A51 1.89510 0.00000 0.00000 -0.00016 -0.00016 1.89494 A52 1.89655 0.00002 0.00000 0.00034 0.00034 1.89689 A53 1.88240 0.00000 0.00000 -0.00015 -0.00015 1.88225 D1 -0.98584 0.00000 0.00000 -0.00027 -0.00027 -0.98611 D2 2.17940 0.00000 0.00000 -0.00004 -0.00004 2.17936 D3 1.15730 0.00000 0.00000 -0.00011 -0.00011 1.15719 D4 -1.96065 0.00001 0.00000 0.00012 0.00012 -1.96053 D5 -3.01576 -0.00001 0.00000 -0.00050 -0.00050 -3.01626 D6 0.14948 -0.00001 0.00000 -0.00027 -0.00027 0.14921 D7 -1.56090 -0.00001 0.00000 0.00010 0.00010 -1.56080 D8 1.55641 0.00000 0.00000 0.00014 0.00014 1.55656 D9 2.55752 0.00000 0.00000 0.00015 0.00015 2.55766 D10 -0.60836 0.00001 0.00000 0.00019 0.00019 -0.60817 D11 0.47601 0.00000 0.00000 0.00003 0.00003 0.47605 D12 -2.68986 0.00000 0.00000 0.00008 0.00008 -2.68978 D13 0.99458 0.00000 0.00000 0.00017 0.00017 0.99474 D14 3.09079 -0.00001 0.00000 -0.00015 -0.00015 3.09065 D15 -1.10216 -0.00002 0.00000 -0.00031 -0.00031 -1.10247 D16 3.12951 0.00001 0.00000 0.00031 0.00031 3.12982 D17 -1.05746 0.00000 0.00000 0.00000 0.00000 -1.05746 D18 1.03278 -0.00001 0.00000 -0.00017 -0.00017 1.03261 D19 -1.09777 0.00002 0.00000 0.00064 0.00064 -1.09713 D20 0.99845 0.00001 0.00000 0.00032 0.00032 0.99877 D21 3.08868 0.00000 0.00000 0.00016 0.00016 3.08884 D22 -3.10991 0.00000 0.00000 0.00016 0.00016 -3.10975 D23 0.04626 0.00000 0.00000 0.00030 0.00030 0.04657 D24 0.00849 0.00000 0.00000 -0.00006 -0.00006 0.00842 D25 -3.11853 0.00000 0.00000 0.00008 0.00008 -3.11845 D26 3.10754 0.00000 0.00000 -0.00023 -0.00023 3.10730 D27 -0.03017 0.00000 0.00000 -0.00015 -0.00015 -0.03032 D28 -0.01075 0.00000 0.00000 -0.00001 -0.00001 -0.01076 D29 3.13473 0.00000 0.00000 0.00008 0.00008 3.13480 D30 -0.00030 0.00000 0.00000 0.00008 0.00008 -0.00021 D31 -3.13834 0.00000 0.00000 0.00007 0.00007 -3.13827 D32 3.12659 0.00000 0.00000 -0.00006 -0.00006 3.12653 D33 -0.01145 0.00000 0.00000 -0.00008 -0.00008 -0.01153 D34 -0.00554 0.00000 0.00000 -0.00003 -0.00003 -0.00557 D35 3.13924 0.00000 0.00000 -0.00004 -0.00004 3.13920 D36 3.13255 0.00000 0.00000 -0.00001 -0.00001 3.13253 D37 -0.00586 0.00000 0.00000 -0.00002 -0.00002 -0.00588 D38 0.00331 0.00000 0.00000 -0.00004 -0.00004 0.00327 D39 -3.13789 0.00000 0.00000 -0.00003 -0.00003 -3.13792 D40 -3.14137 0.00000 0.00000 -0.00003 -0.00003 -3.14140 D41 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00059 D42 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D43 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D44 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D45 -3.14095 0.00000 0.00000 -0.00001 -0.00001 -3.14096 D46 0.00492 0.00000 0.00000 0.00006 0.00006 0.00498 D47 -3.14050 0.00000 0.00000 -0.00002 -0.00002 -3.14053 D48 -3.13708 0.00000 0.00000 0.00005 0.00005 -3.13704 D49 0.00068 0.00000 0.00000 -0.00003 -0.00003 0.00065 D50 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00084 D51 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D52 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D53 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D54 0.00042 0.00000 0.00000 0.00004 0.00004 0.00047 D55 -3.14150 0.00000 0.00000 0.00004 0.00004 -3.14147 D56 -3.14139 0.00000 0.00000 0.00005 0.00005 -3.14134 D57 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D58 0.00025 0.00000 0.00000 -0.00008 -0.00008 0.00017 D59 3.14129 0.00000 0.00000 0.00011 0.00011 3.14139 D60 -3.14101 0.00000 0.00000 -0.00007 -0.00007 -3.14108 D61 0.00003 0.00000 0.00000 0.00011 0.00011 0.00014 D62 -0.00046 0.00000 0.00000 0.00006 0.00006 -0.00040 D63 3.14053 0.00000 0.00000 0.00006 0.00006 3.14059 D64 -3.14155 0.00000 0.00000 -0.00011 -0.00011 3.14153 D65 -0.00056 0.00000 0.00000 -0.00011 -0.00011 -0.00067 D66 -0.00098 0.00000 0.00000 0.00019 0.00019 -0.00079 D67 3.14008 0.00001 0.00000 0.00037 0.00037 3.14045 D68 3.14043 0.00000 0.00000 0.00015 0.00015 3.14058 D69 -1.07207 0.00000 0.00000 0.00016 0.00016 -1.07191 D70 1.06959 0.00000 0.00000 0.00013 0.00013 1.06972 D71 3.09259 0.00001 0.00000 0.00019 0.00019 3.09278 D72 -0.02562 0.00000 0.00000 0.00015 0.00015 -0.02547 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-6.278296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0 ! ! R2 R(1,23) 1.5236 -DE/DX = -0.0001 ! ! R3 R(1,27) 1.5388 -DE/DX = -0.0001 ! ! R4 R(1,31) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3782 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3737 -DE/DX = 0.0 ! ! R8 R(3,22) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4238 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4334 -DE/DX = 0.0 ! ! R12 R(5,12) 1.413 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4207 -DE/DX = 0.0 ! ! R14 R(6,9) 1.4167 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3786 -DE/DX = 0.0 ! ! R17 R(9,20) 1.0876 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4197 -DE/DX = 0.0 ! ! R19 R(10,19) 1.084 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3839 -DE/DX = 0.0 ! ! R21 R(11,14) 1.3667 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0861 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4183 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R25 R(15,17) 1.0982 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R27 R(23,24) 1.3551 -DE/DX = 0.0 ! ! R28 R(23,26) 1.2126 -DE/DX = 0.0 ! ! R29 R(24,25) 0.9763 -DE/DX = 0.0 ! ! R30 R(27,28) 1.0943 -DE/DX = 0.0 ! ! R31 R(27,29) 1.0956 -DE/DX = 0.0 ! ! R32 R(27,30) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,23) 109.4153 -DE/DX = 0.0 ! ! A2 A(2,1,27) 112.3445 -DE/DX = 0.0 ! ! A3 A(2,1,31) 107.848 -DE/DX = 0.0 ! ! A4 A(23,1,27) 110.2477 -DE/DX = 0.0 ! ! A5 A(23,1,31) 107.2151 -DE/DX = 0.0 ! ! A6 A(27,1,31) 109.6102 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.331 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7831 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8723 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0349 -DE/DX = 0.0 ! ! A11 A(2,3,22) 119.0221 -DE/DX = 0.0 ! ! A12 A(4,3,22) 119.9378 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.1136 -DE/DX = 0.0 ! ! A14 A(3,4,21) 120.1231 -DE/DX = 0.0 ! ! A15 A(5,4,21) 118.763 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.1396 -DE/DX = 0.0 ! ! A17 A(4,5,12) 122.4573 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.4029 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.2359 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.2813 -DE/DX = 0.0 ! ! A21 A(7,6,9) 122.4828 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6008 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9771 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4218 -DE/DX = 0.0 ! ! A25 A(6,9,10) 121.5547 -DE/DX = 0.0 ! ! A26 A(6,9,20) 118.8963 -DE/DX = 0.0 ! ! A27 A(10,9,20) 119.549 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.8999 -DE/DX = 0.0 ! ! A29 A(9,10,19) 119.5445 -DE/DX = 0.0 ! ! A30 A(11,10,19) 120.5555 -DE/DX = 0.0 ! ! A31 A(10,11,12) 119.9797 -DE/DX = 0.0 ! ! A32 A(10,11,14) 123.7151 -DE/DX = 0.0 ! ! A33 A(12,11,14) 116.3053 -DE/DX = 0.0 ! ! A34 A(5,12,11) 120.8814 -DE/DX = 0.0 ! ! A35 A(5,12,13) 120.2907 -DE/DX = 0.0 ! ! A36 A(11,12,13) 118.8278 -DE/DX = 0.0 ! ! A37 A(11,14,15) 118.7564 -DE/DX = 0.0 ! ! A38 A(14,15,16) 105.7894 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.7774 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.7717 -DE/DX = 0.0 ! ! A41 A(16,15,17) 109.1097 -DE/DX = 0.0 ! ! A42 A(16,15,18) 109.1194 -DE/DX = 0.0 ! ! A43 A(17,15,18) 109.1711 -DE/DX = 0.0 ! ! A44 A(1,23,24) 111.9486 -DE/DX = 0.0 ! ! A45 A(1,23,26) 125.6216 -DE/DX = 0.0 ! ! A46 A(24,23,26) 122.4147 -DE/DX = 0.0 ! ! A47 A(23,24,25) 106.0156 -DE/DX = 0.0 ! ! A48 A(1,27,28) 109.9389 -DE/DX = 0.0 ! ! A49 A(1,27,29) 110.9218 -DE/DX = 0.0 ! ! A50 A(1,27,30) 110.8063 -DE/DX = 0.0 ! ! A51 A(28,27,29) 108.5812 -DE/DX = 0.0 ! ! A52 A(28,27,30) 108.6643 -DE/DX = 0.0 ! ! A53 A(29,27,30) 107.8534 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -56.4847 -DE/DX = 0.0 ! ! D2 D(23,1,2,7) 124.8701 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 66.3084 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) -112.3367 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) -172.7902 -DE/DX = 0.0 ! ! D6 D(31,1,2,7) 8.5646 -DE/DX = 0.0 ! ! D7 D(2,1,23,24) -89.4328 -DE/DX = 0.0 ! ! D8 D(2,1,23,26) 89.1759 -DE/DX = 0.0 ! ! D9 D(27,1,23,24) 146.535 -DE/DX = 0.0 ! ! D10 D(27,1,23,26) -34.8563 -DE/DX = 0.0 ! ! D11 D(31,1,23,24) 27.2736 -DE/DX = 0.0 ! ! D12 D(31,1,23,26) -154.1177 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 56.985 -DE/DX = 0.0 ! ! D14 D(2,1,27,29) 177.0893 -DE/DX = 0.0 ! ! D15 D(2,1,27,30) -63.1491 -DE/DX = 0.0 ! ! D16 D(23,1,27,28) 179.3079 -DE/DX = 0.0 ! ! D17 D(23,1,27,29) -60.5877 -DE/DX = 0.0 ! ! D18 D(23,1,27,30) 59.1738 -DE/DX = 0.0 ! ! D19 D(31,1,27,28) -62.8976 -DE/DX = 0.0 ! ! D20 D(31,1,27,29) 57.2067 -DE/DX = 0.0 ! ! D21 D(31,1,27,30) 176.9683 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -178.1845 -DE/DX = 0.0 ! ! D23 D(1,2,3,22) 2.6505 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.4863 -DE/DX = 0.0 ! ! D25 D(7,2,3,22) -178.6786 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 178.0487 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -1.7287 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.616 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.6067 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0169 -DE/DX = 0.0 ! ! D31 D(2,3,4,21) -179.8134 -DE/DX = 0.0 ! ! D32 D(22,3,4,5) 179.1404 -DE/DX = 0.0 ! ! D33 D(22,3,4,21) -0.6561 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.3175 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 179.8652 -DE/DX = 0.0 ! ! D36 D(21,4,5,6) 179.4818 -DE/DX = 0.0 ! ! D37 D(21,4,5,12) -0.3356 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.1896 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) -179.788 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) -179.9873 -DE/DX = 0.0 ! ! D41 D(12,5,6,9) 0.0352 -DE/DX = 0.0 ! ! D42 D(4,5,12,11) 179.8166 -DE/DX = 0.0 ! ! D43 D(4,5,12,13) -0.1482 -DE/DX = 0.0 ! ! D44 D(6,5,12,11) 0.0015 -DE/DX = 0.0 ! ! D45 D(6,5,12,13) -179.9634 -DE/DX = 0.0 ! ! D46 D(5,6,7,2) 0.2817 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) -179.9376 -DE/DX = 0.0 ! ! D48 D(9,6,7,2) -179.7417 -DE/DX = 0.0 ! ! D49 D(9,6,7,8) 0.039 -DE/DX = 0.0 ! ! D50 D(5,6,9,10) -0.0483 -DE/DX = 0.0 ! ! D51 D(5,6,9,20) 179.9642 -DE/DX = 0.0 ! ! D52 D(7,6,9,10) 179.9749 -DE/DX = 0.0 ! ! D53 D(7,6,9,20) -0.0125 -DE/DX = 0.0 ! ! D54 D(6,9,10,11) 0.0241 -DE/DX = 0.0 ! ! D55 D(6,9,10,19) -179.995 -DE/DX = 0.0 ! ! D56 D(20,9,10,11) -179.9885 -DE/DX = 0.0 ! ! D57 D(20,9,10,19) -0.0076 -DE/DX = 0.0 ! ! D58 D(9,10,11,12) 0.0141 -DE/DX = 0.0 ! ! D59 D(9,10,11,14) 179.9825 -DE/DX = 0.0 ! ! D60 D(19,10,11,12) -179.9667 -DE/DX = 0.0 ! ! D61 D(19,10,11,14) 0.0018 -DE/DX = 0.0 ! ! D62 D(10,11,12,5) -0.0266 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 179.9388 -DE/DX = 0.0 ! ! D64 D(14,11,12,5) 180.0027 -DE/DX = 0.0 ! ! D65 D(14,11,12,13) -0.0319 -DE/DX = 0.0 ! ! D66 D(10,11,14,15) -0.0563 -DE/DX = 0.0 ! ! D67 D(12,11,14,15) 179.9132 -DE/DX = 0.0 ! ! D68 D(11,14,15,16) 179.9332 -DE/DX = 0.0 ! ! D69 D(11,14,15,17) -61.425 -DE/DX = 0.0 ! ! D70 D(11,14,15,18) 61.2828 -DE/DX = 0.0 ! ! D71 D(1,23,24,25) 177.1924 -DE/DX = 0.0 ! ! 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 43 minutes 49.5 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 06:42:30 2019.