Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/134484/Gau-7199.inp -scrdir=/tmp/webmo-5066/134484/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 6-Apr-2013 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. ----------------------------------------- #N HF/6-31G(d) OPT FREQ Geom=Connectivity ----------------------------------------- 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- benzoin 3 redo -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.275 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.5 B26 1.05 B27 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 109.47122 A25 109.47122 A26 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 180. D9 -180. D10 180. D11 -180. D12 120. D13 -180. D14 180. D15 0. D16 0. D17 0. D18 -180. D19 -180. D20 -180. D21 180. D22 -180. D23 0. D24 180. D25 -120. 4 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(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,26) 1.5 estimate D2E/DX2 ! ! R4 R(1,28) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(15,16) 1.4245 estimate D2E/DX2 ! ! R19 R(15,20) 1.4245 estimate D2E/DX2 ! ! R20 R(16,17) 1.4245 estimate D2E/DX2 ! ! R21 R(16,25) 1.09 estimate D2E/DX2 ! ! R22 R(17,18) 1.4245 estimate D2E/DX2 ! ! R23 R(17,24) 1.09 estimate D2E/DX2 ! ! R24 R(18,19) 1.4245 estimate D2E/DX2 ! ! R25 R(18,23) 1.09 estimate D2E/DX2 ! ! R26 R(19,20) 1.4245 estimate D2E/DX2 ! ! R27 R(19,22) 1.09 estimate D2E/DX2 ! ! R28 R(20,21) 1.09 estimate D2E/DX2 ! ! R29 R(26,27) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,28) 109.4712 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 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(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.0 estimate D2E/DX2 ! ! A30 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A32 A(15,16,25) 120.0 estimate D2E/DX2 ! ! A33 A(17,16,25) 120.0 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A35 A(16,17,24) 120.0 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.0 estimate D2E/DX2 ! ! A37 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.0 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0 estimate D2E/DX2 ! ! A42 A(20,19,22) 120.0 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.0 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.0 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A46 A(1,26,27) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 120.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -60.0 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 180.0 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -120.0 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 60.0 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 0.0 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -60.0 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 120.0 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 60.0 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -120.0 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 180.0 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 60.0 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -180.0 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 180.0 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 0.0 estimate D2E/DX2 ! ! D46 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D47 D(20,15,16,25) -180.0 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 180.0 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 0.0 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D51 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 180.0 estimate D2E/DX2 ! ! D54 D(25,16,17,18) 180.0 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D58 D(24,17,18,19) 180.0 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D60 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 180.0 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 180.0 estimate D2E/DX2 ! ! D67 D(22,19,20,21) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 152 maximum allowed number of steps= 168. 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 1.333679 0.000000 2.310000 4 6 0 2.567332 0.000000 1.597750 5 6 0 3.800985 0.000000 2.310000 6 6 0 3.800985 0.000000 3.734500 7 6 0 2.567332 0.000000 4.446750 8 6 0 1.333679 0.000000 3.734500 9 1 0 0.389711 0.000000 4.279500 10 1 0 2.567332 0.000000 5.536750 11 1 0 4.744953 0.000000 4.279500 12 1 0 4.744953 0.000000 1.765000 13 1 0 2.567332 0.000000 0.507750 14 8 0 -1.104182 0.000000 2.177500 15 6 0 -0.725963 -1.257405 -0.513333 16 6 0 -0.856112 -1.482829 -1.913849 17 6 0 -1.527628 -2.645929 -2.388683 18 6 0 -2.068994 -3.583603 -1.463000 19 6 0 -1.938845 -3.358179 -0.062484 20 6 0 -1.267330 -2.195079 0.412349 21 1 0 -1.167742 -2.022589 1.483997 22 1 0 -2.353089 -4.075669 0.645831 23 1 0 -2.582825 -4.473585 -1.826333 24 1 0 -1.627215 -2.818419 -3.460331 25 1 0 -0.441869 -0.765339 -2.622164 26 8 0 1.414214 0.000000 -0.500000 27 1 0 1.414214 0.000000 -1.550000 28 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 2.667358 1.540000 0.000000 4 C 3.023905 2.567982 1.424500 0.000000 5 C 4.447875 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 5.134665 3.878194 2.467306 2.849000 2.467306 8 C 3.965500 2.567982 1.424500 2.467306 2.849000 9 H 4.297208 2.767081 2.184034 3.454536 3.939000 10 H 6.103015 4.750285 3.454536 3.939000 3.454536 11 H 6.389734 5.479000 3.939000 3.454536 2.184034 12 H 5.062589 4.750285 3.454536 2.184034 1.090000 13 H 2.617060 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 3.717006 4.906957 15 C 1.540000 2.514809 3.714082 4.108958 5.481381 16 C 2.567982 3.854969 4.983460 5.123484 6.459740 17 C 3.878194 4.976860 6.104559 6.297720 7.581074 18 C 4.389000 5.112823 6.217389 6.611046 7.844387 19 C 3.878194 4.195765 5.255042 5.859981 7.060574 20 C 2.567982 2.774184 3.896755 4.574733 5.840143 21 H 2.767081 2.336156 3.321183 4.249069 5.427836 22 H 4.750285 4.790370 5.742195 6.459704 7.566583 23 H 5.479000 6.165724 7.243012 7.632918 8.824696 24 H 4.750285 5.966123 7.071570 7.149958 8.408660 25 H 2.767081 4.254950 5.297599 5.239151 6.550862 26 O 1.500000 2.482257 2.811154 2.393792 3.686839 27 H 2.098214 3.398250 3.860840 3.352315 4.538312 28 H 1.090000 2.163046 3.369283 3.759186 5.153292 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.146350 4.316192 2.892649 2.578783 4.976402 15 C 6.333910 6.085169 4.885415 5.079079 7.002169 16 C 7.469350 7.374007 6.236812 6.489101 8.332478 17 C 8.537472 8.395998 7.258194 7.425752 9.304951 18 C 8.620492 8.322433 7.171779 7.201649 9.128759 19 C 7.657683 7.205289 6.033562 5.962581 7.933122 20 C 6.445376 5.983260 4.756081 4.745420 6.766276 21 H 5.817550 5.178760 3.925906 3.785679 5.870813 22 H 8.001474 7.434286 6.304222 6.110449 8.046286 23 H 9.575430 9.267613 8.140936 8.132044 10.037534 24 H 9.443222 9.384010 8.275021 8.480357 10.319166 25 H 7.680803 7.720789 6.644207 6.993585 8.729772 26 O 4.860830 5.079372 4.235266 4.888070 6.145896 27 H 5.798502 6.106611 5.285114 5.918841 7.179952 28 H 6.016805 5.781223 4.582314 4.812936 6.715401 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 O 6.215367 5.863663 4.033371 0.000000 15 C 7.381276 6.058283 3.670078 2.994111 0.000000 16 C 8.481055 6.863283 4.447797 4.358837 1.424500 17 C 9.529474 7.974916 5.670887 5.294362 2.467306 18 C 9.604603 8.348178 6.182362 5.198684 2.849000 19 C 8.648893 7.700015 5.648732 4.122081 2.467306 20 C 7.478019 6.541833 4.419514 2.821480 1.424500 21 H 6.845850 6.255381 4.358292 2.139124 2.184034 22 H 8.955269 8.261103 6.390672 4.529554 3.454536 23 H 10.535203 9.306287 7.210064 6.183044 3.939000 24 H 10.414077 8.709311 6.425214 6.324728 3.454536 25 H 8.667285 6.836379 4.408786 4.905219 2.184034 26 O 5.825586 4.027909 1.531419 3.675775 2.482257 27 H 6.713933 4.699261 2.358817 4.498508 2.690000 28 H 7.071264 5.742533 3.323315 2.756160 2.163046 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 O 3.058125 4.384346 5.089432 4.765689 3.583494 27 H 2.735973 4.044596 4.998252 4.973236 3.982444 28 H 2.855081 4.199105 4.862177 4.490884 3.269104 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 4.355242 5.029000 4.355242 2.514500 0.000000 26 O 3.833224 5.667149 6.143976 5.094834 2.921363 27 H 4.467941 5.968695 6.005468 4.565429 2.276032 28 H 3.510455 5.390637 5.932027 4.958150 2.801353 26 27 28 26 O 0.000000 27 H 1.050000 0.000000 28 H 2.127933 2.432612 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580999 0.636480 1.072824 2 6 0 0.457752 -0.495489 0.966790 3 6 0 1.818657 -0.231388 0.296127 4 6 0 2.116650 1.059976 -0.226154 5 6 0 3.375487 1.304270 -0.846517 6 6 0 4.336331 0.257198 -0.944599 7 6 0 4.038339 -1.034166 -0.422317 8 6 0 2.779502 -1.278460 0.198046 9 1 0 2.551483 -2.266587 0.597686 10 1 0 4.773558 -1.835365 -0.497367 11 1 0 5.299569 0.444127 -1.419288 12 1 0 3.603505 2.292397 -1.246157 13 1 0 1.381430 1.861175 -0.151104 14 8 0 0.191034 -1.651326 1.434258 15 6 0 -1.867238 0.223806 0.333304 16 6 0 -2.980424 1.111619 0.290818 17 6 0 -4.170195 0.729895 -0.393238 18 6 0 -4.246780 -0.539641 -1.034808 19 6 0 -3.133594 -1.427454 -0.992322 20 6 0 -1.943823 -1.045731 -0.308266 21 1 0 -1.092034 -1.725068 -0.275756 22 1 0 -3.192195 -2.398879 -1.483239 23 1 0 -5.157169 -0.831729 -1.558234 24 1 0 -5.021983 1.409233 -0.425747 25 1 0 -2.921822 2.083044 0.781735 26 8 0 -0.025910 1.884212 0.452308 27 1 0 -0.734149 2.656009 0.524604 28 1 0 -0.809193 0.823080 2.122208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2344411 0.2865600 0.2639473 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 988.2290916282 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.778368697 A.U. after 16 cycles Convg = 0.5488D-08 -V/T = 2.0039 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.59812 -20.55545 -11.35672 -11.32710 -11.26266 Alpha occ. eigenvalues -- -11.25682 -11.25287 -11.25040 -11.24991 -11.24980 Alpha occ. eigenvalues -- -11.24877 -11.24772 -11.24369 -11.24004 -11.23492 Alpha occ. eigenvalues -- -11.22750 -1.36505 -1.34727 -1.14091 -1.12995 Alpha occ. eigenvalues -- -1.04707 -1.01703 -1.00846 -0.99833 -0.95541 Alpha occ. eigenvalues -- -0.85017 -0.83104 -0.82027 -0.80244 -0.75255 Alpha occ. eigenvalues -- -0.70815 -0.69833 -0.67542 -0.66742 -0.65472 Alpha occ. eigenvalues -- -0.62769 -0.61284 -0.60651 -0.59386 -0.58923 Alpha occ. eigenvalues -- -0.58621 -0.57459 -0.54269 -0.52669 -0.51275 Alpha occ. eigenvalues -- -0.49860 -0.49540 -0.48975 -0.47787 -0.45712 Alpha occ. eigenvalues -- -0.45585 -0.41322 -0.33346 -0.33102 -0.32572 Alpha occ. eigenvalues -- -0.32039 Alpha virt. eigenvalues -- 0.07718 0.12209 0.13182 0.14402 0.18381 Alpha virt. eigenvalues -- 0.20281 0.24138 0.24789 0.27947 0.28822 Alpha virt. eigenvalues -- 0.29984 0.30426 0.30815 0.31710 0.32888 Alpha virt. eigenvalues -- 0.33194 0.35389 0.36173 0.36572 0.39602 Alpha virt. eigenvalues -- 0.40843 0.43541 0.44487 0.46019 0.46179 Alpha virt. eigenvalues -- 0.47331 0.48935 0.50519 0.51468 0.54232 Alpha virt. eigenvalues -- 0.57123 0.58878 0.66438 0.70590 0.72359 Alpha virt. eigenvalues -- 0.73275 0.73791 0.74489 0.75514 0.75822 Alpha virt. eigenvalues -- 0.76170 0.77188 0.77795 0.78816 0.80347 Alpha virt. eigenvalues -- 0.80927 0.81971 0.82617 0.82960 0.83414 Alpha virt. eigenvalues -- 0.83673 0.83924 0.84310 0.84863 0.85478 Alpha virt. eigenvalues -- 0.87593 0.89378 0.90387 0.91171 0.91787 Alpha virt. eigenvalues -- 0.93713 0.93951 0.99369 0.99763 1.01121 Alpha virt. eigenvalues -- 1.03182 1.07506 1.07715 1.09072 1.10015 Alpha virt. eigenvalues -- 1.10435 1.10752 1.11264 1.11787 1.12354 Alpha virt. eigenvalues -- 1.12941 1.15031 1.16154 1.17610 1.18119 Alpha virt. eigenvalues -- 1.18388 1.19039 1.20559 1.21412 1.23405 Alpha virt. eigenvalues -- 1.25813 1.27538 1.29953 1.30752 1.32119 Alpha virt. eigenvalues -- 1.32901 1.35438 1.36197 1.37333 1.38634 Alpha virt. eigenvalues -- 1.40488 1.42256 1.44623 1.47024 1.50877 Alpha virt. eigenvalues -- 1.51443 1.53192 1.54637 1.60220 1.62291 Alpha virt. eigenvalues -- 1.66305 1.67987 1.69017 1.70121 1.70871 Alpha virt. eigenvalues -- 1.71346 1.73295 1.74775 1.75333 1.76079 Alpha virt. eigenvalues -- 1.76822 1.78077 1.79126 1.80389 1.82359 Alpha virt. eigenvalues -- 1.88970 1.95420 1.96814 2.01980 2.03274 Alpha virt. eigenvalues -- 2.04518 2.05970 2.07990 2.08984 2.09912 Alpha virt. eigenvalues -- 2.13597 2.14264 2.15244 2.16771 2.19298 Alpha virt. eigenvalues -- 2.21332 2.22812 2.24277 2.26388 2.28164 Alpha virt. eigenvalues -- 2.29398 2.32390 2.33317 2.34074 2.35538 Alpha virt. eigenvalues -- 2.36693 2.37715 2.41675 2.42564 2.43259 Alpha virt. eigenvalues -- 2.43579 2.44309 2.46549 2.48806 2.50804 Alpha virt. eigenvalues -- 2.52857 2.56698 2.59293 2.59524 2.60579 Alpha virt. eigenvalues -- 2.60634 2.63115 2.64214 2.67111 2.70288 Alpha virt. eigenvalues -- 2.72881 2.77017 2.84940 2.88057 2.89218 Alpha virt. eigenvalues -- 2.90483 2.92138 2.93859 2.95761 2.96105 Alpha virt. eigenvalues -- 2.98240 3.02986 3.03680 3.05543 3.07559 Alpha virt. eigenvalues -- 3.08666 3.10349 3.12072 3.15359 3.19452 Alpha virt. eigenvalues -- 3.22528 3.33725 3.35295 3.42205 3.47958 Alpha virt. eigenvalues -- 3.69710 3.71659 4.29347 4.41201 4.47746 Alpha virt. eigenvalues -- 4.48434 4.52079 4.53477 4.54482 4.57585 Alpha virt. eigenvalues -- 4.68548 4.74844 4.76224 4.78776 4.82697 Alpha virt. eigenvalues -- 5.02288 5.09413 5.17297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884083 0.339088 -0.085425 0.004241 -0.000036 -0.000027 2 C 0.339088 4.457522 0.366308 -0.024271 0.002023 -0.000068 3 C -0.085425 0.366308 5.019746 0.523028 -0.039933 -0.024421 4 C 0.004241 -0.024271 0.523028 5.060715 0.515758 -0.042634 5 C -0.000036 0.002023 -0.039933 0.515758 4.960923 0.537169 6 C -0.000027 -0.000068 -0.024421 -0.042634 0.537169 4.893480 7 C 0.000007 0.002027 -0.041632 -0.029554 -0.043566 0.528858 8 C 0.004145 -0.033238 0.519544 -0.046010 -0.029132 -0.041255 9 H 0.000190 -0.002487 -0.025131 0.002455 0.000056 0.001956 10 H 0.000001 -0.000064 0.001867 0.000079 0.002144 -0.029939 11 H 0.000000 0.000004 0.000038 0.002303 -0.029134 0.379705 12 H 0.000001 -0.000058 0.001501 -0.028790 0.383829 -0.030505 13 H 0.000891 -0.001016 -0.016383 0.369158 -0.022809 0.001544 14 O -0.066500 0.488224 -0.072138 0.001907 -0.000028 -0.000008 15 C 0.324121 -0.036976 0.002722 -0.001267 0.000001 0.000001 16 C -0.040767 0.003130 -0.000130 0.000047 0.000000 0.000000 17 C 0.002024 -0.000057 0.000001 0.000001 0.000000 0.000000 18 C 0.000058 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.002617 0.000142 -0.000021 0.000000 0.000000 0.000000 20 C -0.041376 -0.007431 0.000506 -0.000006 0.000002 0.000000 21 H -0.003472 0.006533 -0.001699 -0.000081 -0.000001 0.000000 22 H -0.000084 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000083 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.000423 0.000069 -0.000003 0.000006 0.000000 0.000000 26 O 0.149823 -0.024785 0.016066 -0.122944 -0.000188 0.000016 27 H -0.009996 0.003171 -0.000779 0.006133 -0.000025 0.000000 28 H 0.400679 -0.037834 0.002017 -0.000840 0.000008 0.000000 7 8 9 10 11 12 1 C 0.000007 0.004145 0.000190 0.000001 0.000000 0.000001 2 C 0.002027 -0.033238 -0.002487 -0.000064 0.000004 -0.000058 3 C -0.041632 0.519544 -0.025131 0.001867 0.000038 0.001501 4 C -0.029554 -0.046010 0.002455 0.000079 0.002303 -0.028790 5 C -0.043566 -0.029132 0.000056 0.002144 -0.029134 0.383829 6 C 0.528858 -0.041255 0.001956 -0.029939 0.379705 -0.030505 7 C 4.956979 0.525657 -0.028801 0.383171 -0.029993 0.002186 8 C 0.525657 4.913535 0.375115 -0.028866 0.002237 0.000141 9 H -0.028801 0.375115 0.427572 -0.000818 -0.000074 0.000007 10 H 0.383171 -0.028866 -0.000818 0.468531 -0.000985 -0.000088 11 H -0.029993 0.002237 -0.000074 -0.000985 0.471096 -0.000886 12 H 0.002186 0.000141 0.000007 -0.000088 -0.000886 0.472945 13 H 0.000062 0.001937 -0.000076 0.000004 -0.000055 -0.000409 14 O 0.000528 0.002323 0.006479 0.000001 0.000000 0.000000 15 C 0.000000 -0.000138 -0.000005 0.000000 0.000000 0.000000 16 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 -0.000035 -0.000011 0.000000 0.000000 0.000000 21 H 0.000009 0.000226 0.000065 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 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 -0.000029 0.000128 0.000001 0.000000 0.000000 -0.000008 27 H 0.000001 0.000001 0.000000 0.000000 0.000000 0.000004 28 H 0.000000 -0.000080 -0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000891 -0.066500 0.324121 -0.040767 0.002024 0.000058 2 C -0.001016 0.488224 -0.036976 0.003130 -0.000057 0.000005 3 C -0.016383 -0.072138 0.002722 -0.000130 0.000001 0.000000 4 C 0.369158 0.001907 -0.001267 0.000047 0.000001 0.000000 5 C -0.022809 -0.000028 0.000001 0.000000 0.000000 0.000000 6 C 0.001544 -0.000008 0.000001 0.000000 0.000000 0.000000 7 C 0.000062 0.000528 0.000000 0.000000 0.000000 0.000000 8 C 0.001937 0.002323 -0.000138 0.000001 0.000000 0.000000 9 H -0.000076 0.006479 -0.000005 0.000000 0.000000 0.000000 10 H 0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 11 H -0.000055 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000409 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.335027 -0.000014 0.000362 0.000026 0.000000 0.000000 14 O -0.000014 8.249336 0.000954 0.000015 -0.000003 -0.000003 15 C 0.000362 0.000954 4.907780 0.526573 -0.037024 -0.026513 16 C 0.000026 0.000015 0.526573 4.944183 0.540573 -0.044465 17 C 0.000000 -0.000003 -0.037024 0.540573 4.896580 0.540033 18 C 0.000000 -0.000003 -0.026513 -0.044465 0.540033 4.907661 19 C 0.000000 0.000329 -0.041785 -0.030436 -0.041079 0.539939 20 C -0.000011 -0.017307 0.555159 -0.031496 -0.031312 -0.044363 21 H -0.000007 0.006622 -0.028303 0.002155 0.000023 0.001928 22 H 0.000000 -0.000002 0.001852 0.000180 0.002147 -0.029510 23 H 0.000000 0.000000 0.000160 0.002339 -0.029806 0.381110 24 H 0.000000 0.000000 0.001982 -0.030044 0.381199 -0.028357 25 H -0.000001 0.000001 -0.042254 0.380115 -0.023833 0.002175 26 O -0.023290 0.000872 -0.053147 0.000529 0.000274 -0.000006 27 H 0.002172 -0.000040 -0.006891 0.005435 0.000132 -0.000001 28 H 0.000035 0.001745 -0.042038 -0.005413 0.000032 0.000003 19 20 21 22 23 24 1 C 0.002617 -0.041376 -0.003472 -0.000084 0.000004 -0.000083 2 C 0.000142 -0.007431 0.006533 0.000001 0.000000 0.000001 3 C -0.000021 0.000506 -0.001699 0.000000 0.000000 0.000000 4 C 0.000000 -0.000006 -0.000081 0.000000 0.000000 0.000000 5 C 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000001 0.000009 0.000000 0.000000 0.000000 8 C -0.000001 -0.000035 0.000226 0.000000 0.000000 0.000000 9 H 0.000000 -0.000011 0.000065 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000011 -0.000007 0.000000 0.000000 0.000000 14 O 0.000329 -0.017307 0.006622 -0.000002 0.000000 0.000000 15 C -0.041785 0.555159 -0.028303 0.001852 0.000160 0.001982 16 C -0.030436 -0.031496 0.002155 0.000180 0.002339 -0.030044 17 C -0.041079 -0.031312 0.000023 0.002147 -0.029806 0.381199 18 C 0.539939 -0.044363 0.001928 -0.029510 0.381110 -0.028357 19 C 4.914223 0.528694 -0.023871 0.380925 -0.028952 0.002093 20 C 0.528694 4.942595 0.370115 -0.027201 0.002166 0.000185 21 H -0.023871 0.370115 0.410767 -0.000626 -0.000073 0.000007 22 H 0.380925 -0.027201 -0.000626 0.462272 -0.000947 -0.000087 23 H -0.028952 0.002166 -0.000073 -0.000947 0.468447 -0.000965 24 H 0.002093 0.000185 0.000007 -0.000087 -0.000965 0.469087 25 H 0.000111 0.002129 -0.000080 0.000008 -0.000091 -0.000995 26 O -0.000009 0.000422 -0.000036 0.000000 0.000000 0.000001 27 H -0.000009 -0.000056 0.000004 0.000000 0.000000 0.000000 28 H -0.000062 0.002712 0.000094 0.000002 0.000000 0.000001 25 26 27 28 1 C -0.000423 0.149823 -0.009996 0.400679 2 C 0.000069 -0.024785 0.003171 -0.037834 3 C -0.000003 0.016066 -0.000779 0.002017 4 C 0.000006 -0.122944 0.006133 -0.000840 5 C 0.000000 -0.000188 -0.000025 0.000008 6 C 0.000000 0.000016 0.000000 0.000000 7 C 0.000000 -0.000029 0.000001 0.000000 8 C 0.000000 0.000128 0.000001 -0.000080 9 H 0.000000 0.000001 0.000000 -0.000002 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000008 0.000004 0.000000 13 H -0.000001 -0.023290 0.002172 0.000035 14 O 0.000001 0.000872 -0.000040 0.001745 15 C -0.042254 -0.053147 -0.006891 -0.042038 16 C 0.380115 0.000529 0.005435 -0.005413 17 C -0.023833 0.000274 0.000132 0.000032 18 C 0.002175 -0.000006 -0.000001 0.000003 19 C 0.000111 -0.000009 -0.000009 -0.000062 20 C 0.002129 0.000422 -0.000056 0.002712 21 H -0.000080 -0.000036 0.000004 0.000094 22 H 0.000008 0.000000 0.000000 0.000002 23 H -0.000091 0.000000 0.000000 0.000000 24 H -0.000995 0.000001 0.000000 0.000001 25 H 0.495544 0.000568 0.002293 0.000433 26 O 0.000568 8.657655 0.233116 -0.030808 27 H 0.002293 0.233116 0.322540 -0.002031 28 H 0.000433 -0.030808 -0.002031 0.487147 Mulliken atomic charges: 1 1 C 0.136216 2 C 0.500036 3 C -0.145650 4 C -0.189432 5 C -0.237059 6 C -0.173872 7 C -0.225907 8 C -0.166233 9 H 0.243510 10 H 0.204961 11 H 0.205743 12 H 0.200129 13 H 0.352855 14 O -0.603295 15 C -0.005324 16 C -0.222550 17 C -0.199904 18 C -0.199696 19 C -0.202847 20 C -0.204079 21 H 0.259701 22 H 0.211070 23 H 0.206609 24 H 0.205975 25 H 0.184231 26 O -0.804219 27 H 0.444829 28 H 0.224200 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.360416 2 C 0.500036 3 C -0.145650 4 C 0.163423 5 C -0.036930 6 C 0.031871 7 C -0.020945 8 C 0.077277 14 O -0.603295 15 C -0.005324 16 C -0.038319 17 C 0.006071 18 C 0.006913 19 C 0.008223 20 C 0.055623 26 O -0.359390 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4200.3922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1685 Y= 3.0041 Z= -0.9514 Tot= 3.3608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6749 YY= -86.0881 ZZ= -97.1567 XY= -5.1047 XZ= -1.3576 YZ= 7.1822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9650 YY= 1.5518 ZZ= -9.5168 XY= -5.1047 XZ= -1.3576 YZ= 7.1822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1361 YYY= 26.0994 ZZZ= 12.8027 XYY= -7.2238 XXY= 1.3656 XXZ= -35.9299 XZZ= -3.7952 YZZ= 9.2834 YYZ= -7.2856 XYZ= -18.5435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4113.3269 YYYY= -730.2426 ZZZZ= -446.3005 XXXY= -71.9140 XXXZ= -7.5468 YYYX= -33.9558 YYYZ= 25.0098 ZZZX= -0.5890 ZZZY= 14.2648 XXYY= -813.7828 XXZZ= -843.5171 YYZZ= -215.8877 XXYZ= 13.2636 YYXZ= -4.4033 ZZXY= 15.3176 N-N= 9.882290916282D+02 E-N=-3.580804632628D+03 KE= 6.840776172630D+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 0.023740659 -0.019711811 -0.014374738 2 6 -0.052358709 0.013616699 0.076699502 3 6 -0.000363982 -0.000444098 -0.008774480 4 6 0.031230487 -0.000083963 0.036511757 5 6 -0.024838929 0.000103519 0.023021102 6 6 -0.020886587 0.000006983 -0.017536719 7 6 -0.005872270 -0.000022109 -0.026956499 8 6 0.023302875 -0.000074866 -0.002066009 9 1 0.010195119 0.000131337 -0.007867834 10 1 -0.000608487 0.000013991 -0.011654616 11 1 -0.009744019 -0.000009320 -0.004844816 12 1 -0.010143378 -0.000025519 0.005390268 13 1 0.016965722 -0.000117508 0.044092086 14 8 0.101847918 0.007468181 -0.064880473 15 6 -0.012493869 -0.018132850 -0.001591687 16 6 -0.012840359 -0.022010807 0.017961448 17 6 0.004056274 0.005987306 0.025841232 18 6 0.012084559 0.021390155 0.010737626 19 6 0.010811185 0.017936236 -0.022037624 20 6 -0.003896426 -0.014601399 -0.026416044 21 1 -0.005336368 -0.007348821 -0.018718618 22 1 0.004719301 0.007868993 -0.007300297 23 1 0.005322677 0.009517824 0.003445238 24 1 0.001094876 0.002090888 0.011220316 25 1 -0.005660471 -0.006955131 0.005131209 26 8 -0.080011614 0.006103301 -0.111289421 27 1 -0.006362597 -0.000519121 0.081387795 28 1 0.006046415 -0.002178091 0.004870295 ------------------------------------------------------------------- Cartesian Forces: Max 0.111289421 RMS 0.027649675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.210938957 RMS 0.034276697 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.01154 0.01295 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.05904 0.06162 Eigenvalues --- 0.07626 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17930 0.19792 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23483 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.38584 0.38584 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-2.90341415D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.23221732 RMS(Int)= 0.01052819 Iteration 2 RMS(Cart)= 0.02118739 RMS(Int)= 0.00014387 Iteration 3 RMS(Cart)= 0.00020159 RMS(Int)= 0.00013322 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.04113 0.00000 0.03061 0.03061 2.94079 R2 2.91018 0.00506 0.00000 0.00377 0.00377 2.91394 R3 2.83459 -0.07147 0.00000 -0.04984 -0.04984 2.78475 R4 2.05980 -0.00625 0.00000 -0.00419 -0.00419 2.05561 R5 2.91018 0.02266 0.00000 0.01686 0.01686 2.92704 R6 2.40940 -0.12064 0.00000 -0.04983 -0.04983 2.35957 R7 2.69191 -0.01112 0.00000 -0.00632 -0.00631 2.68561 R8 2.69191 -0.02238 0.00000 -0.01331 -0.01329 2.67863 R9 2.69191 -0.03270 0.00000 -0.01958 -0.01960 2.67232 R10 2.05980 -0.04409 0.00000 -0.02957 -0.02957 2.03023 R11 2.69191 -0.04855 0.00000 -0.02957 -0.02960 2.66232 R12 2.05980 -0.01148 0.00000 -0.00770 -0.00770 2.05210 R13 2.69191 -0.04728 0.00000 -0.02899 -0.02900 2.66291 R14 2.05980 -0.01086 0.00000 -0.00728 -0.00728 2.05252 R15 2.69191 -0.04603 0.00000 -0.02802 -0.02801 2.66391 R16 2.05980 -0.01165 0.00000 -0.00782 -0.00782 2.05198 R17 2.05980 -0.01276 0.00000 -0.00856 -0.00856 2.05124 R18 2.69191 -0.03265 0.00000 -0.01966 -0.01966 2.67226 R19 2.69191 -0.02910 0.00000 -0.01745 -0.01745 2.67446 R20 2.69191 -0.04138 0.00000 -0.02508 -0.02508 2.66683 R21 2.05980 -0.01006 0.00000 -0.00675 -0.00675 2.05305 R22 2.69191 -0.04197 0.00000 -0.02552 -0.02552 2.66639 R23 2.05980 -0.01146 0.00000 -0.00769 -0.00769 2.05211 R24 2.69191 -0.04239 0.00000 -0.02572 -0.02572 2.66620 R25 2.05980 -0.01143 0.00000 -0.00767 -0.00767 2.05214 R26 2.69191 -0.03678 0.00000 -0.02218 -0.02218 2.66974 R27 2.05980 -0.01172 0.00000 -0.00786 -0.00786 2.05194 R28 2.05980 -0.02005 0.00000 -0.01345 -0.01345 2.04635 R29 1.98421 -0.08139 0.00000 -0.05058 -0.05058 1.93363 A1 1.91063 0.00431 0.00000 0.00743 0.00749 1.91812 A2 1.91063 0.07453 0.00000 0.07251 0.07280 1.98343 A3 1.91063 -0.02895 0.00000 -0.02847 -0.02823 1.88240 A4 1.91063 -0.04239 0.00000 -0.03509 -0.03588 1.87475 A5 1.91063 0.00860 0.00000 0.00233 0.00193 1.91256 A6 1.91063 -0.01609 0.00000 -0.01871 -0.01874 1.89189 A7 2.09440 0.21094 0.00000 0.16718 0.16718 2.26157 A8 2.09440 -0.11181 0.00000 -0.08862 -0.08862 2.00578 A9 2.09440 -0.09913 0.00000 -0.07856 -0.07857 2.01583 A10 2.09440 0.14263 0.00000 0.11275 0.11273 2.20712 A11 2.09440 -0.10700 0.00000 -0.08509 -0.08511 2.00928 A12 2.09440 -0.03564 0.00000 -0.02766 -0.02762 2.06678 A13 2.09440 0.00658 0.00000 0.00610 0.00610 2.10050 A14 2.09440 0.01418 0.00000 0.01357 0.01357 2.10796 A15 2.09440 -0.02076 0.00000 -0.01967 -0.01967 2.07473 A16 2.09440 0.01010 0.00000 0.00816 0.00813 2.10252 A17 2.09440 -0.00547 0.00000 -0.00448 -0.00446 2.08994 A18 2.09440 -0.00464 0.00000 -0.00369 -0.00367 2.09073 A19 2.09440 -0.00560 0.00000 -0.00586 -0.00590 2.08850 A20 2.09440 0.00349 0.00000 0.00359 0.00361 2.09801 A21 2.09440 0.00210 0.00000 0.00227 0.00229 2.09668 A22 2.09440 0.00052 0.00000 -0.00068 -0.00068 2.09372 A23 2.09440 0.00036 0.00000 0.00094 0.00094 2.09533 A24 2.09440 -0.00089 0.00000 -0.00026 -0.00026 2.09414 A25 2.09440 0.02402 0.00000 0.01993 0.01997 2.11436 A26 2.09440 -0.01378 0.00000 -0.01165 -0.01167 2.08273 A27 2.09440 -0.01024 0.00000 -0.00829 -0.00830 2.08609 A28 2.09440 -0.02448 0.00000 -0.01951 -0.01951 2.07488 A29 2.09440 0.03702 0.00000 0.02923 0.02923 2.12362 A30 2.09440 -0.01254 0.00000 -0.00972 -0.00972 2.08468 A31 2.09440 0.00844 0.00000 0.00702 0.00702 2.10141 A32 2.09440 -0.00231 0.00000 -0.00169 -0.00169 2.09270 A33 2.09440 -0.00613 0.00000 -0.00532 -0.00532 2.08907 A34 2.09440 0.00026 0.00000 -0.00017 -0.00017 2.09423 A35 2.09440 -0.00041 0.00000 -0.00018 -0.00018 2.09422 A36 2.09440 0.00014 0.00000 0.00035 0.00035 2.09474 A37 2.09440 -0.00222 0.00000 -0.00229 -0.00229 2.09211 A38 2.09440 0.00071 0.00000 0.00077 0.00076 2.09516 A39 2.09440 0.00151 0.00000 0.00152 0.00152 2.09592 A40 2.09440 0.00408 0.00000 0.00329 0.00329 2.09769 A41 2.09440 -0.00161 0.00000 -0.00124 -0.00124 2.09315 A42 2.09440 -0.00246 0.00000 -0.00205 -0.00205 2.09234 A43 2.09440 0.00198 0.00000 0.00187 0.00186 2.09626 A44 2.09440 0.00463 0.00000 0.00441 0.00442 2.09881 A45 2.09440 -0.00661 0.00000 -0.00628 -0.00628 2.08812 A46 1.91063 -0.01262 0.00000 -0.01201 -0.01201 1.89863 D1 2.09440 -0.00111 0.00000 0.00327 0.00365 2.09804 D2 -1.04720 -0.00406 0.00000 -0.00105 -0.00066 -1.04786 D3 0.00000 0.00254 0.00000 -0.00271 -0.00322 -0.00322 D4 3.14159 -0.00041 0.00000 -0.00703 -0.00753 3.13406 D5 -2.09440 -0.00567 0.00000 -0.00676 -0.00664 -2.10103 D6 1.04720 -0.00862 0.00000 -0.01108 -0.01095 1.03625 D7 3.14159 -0.03343 0.00000 -0.03594 -0.03576 3.10583 D8 0.00000 -0.03428 0.00000 -0.03714 -0.03698 -0.03698 D9 -1.04720 0.03452 0.00000 0.03593 0.03566 -1.01153 D10 2.09440 0.03367 0.00000 0.03472 0.03445 2.12885 D11 1.04720 -0.00588 0.00000 -0.00705 -0.00695 1.04025 D12 -2.09440 -0.00673 0.00000 -0.00826 -0.00816 -2.10256 D13 3.14159 0.00788 0.00000 0.01084 0.01057 -3.13103 D14 1.04720 -0.01707 0.00000 -0.02117 -0.02059 1.02660 D15 -1.04720 0.00821 0.00000 0.00892 0.00861 -1.03859 D16 0.00000 -0.00171 0.00000 -0.00250 -0.00250 -0.00250 D17 3.14159 -0.00170 0.00000 -0.00249 -0.00249 3.13910 D18 3.14159 0.00124 0.00000 0.00182 0.00182 -3.13977 D19 0.00000 0.00125 0.00000 0.00183 0.00184 0.00184 D20 3.14159 -0.00002 0.00000 -0.00003 -0.00003 3.14156 D21 0.00000 -0.00006 0.00000 -0.00008 -0.00008 -0.00008 D22 0.00000 -0.00003 0.00000 -0.00004 -0.00004 -0.00004 D23 3.14159 -0.00007 0.00000 -0.00009 -0.00009 3.14150 D24 3.14159 0.00002 0.00000 0.00002 0.00002 -3.14157 D25 0.00000 -0.00006 0.00000 -0.00009 -0.00009 -0.00009 D26 0.00000 0.00002 0.00000 0.00003 0.00003 0.00003 D27 3.14159 -0.00005 0.00000 -0.00007 -0.00008 3.14152 D28 0.00000 0.00002 0.00000 0.00003 0.00003 0.00003 D29 -3.14159 -0.00001 0.00000 -0.00002 -0.00002 3.14157 D30 3.14159 0.00006 0.00000 0.00008 0.00008 -3.14151 D31 0.00000 0.00002 0.00000 0.00003 0.00003 0.00003 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 3.14159 -0.00001 0.00000 -0.00001 -0.00001 3.14158 D34 3.14159 0.00003 0.00000 0.00004 0.00004 -3.14155 D35 0.00000 0.00002 0.00000 0.00003 0.00003 0.00003 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00002 0.00000 0.00003 0.00003 -3.14157 D38 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D39 0.00000 0.00003 0.00000 0.00004 0.00004 0.00004 D40 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 D41 3.14159 0.00007 0.00000 0.00010 0.00010 -3.14150 D42 3.14159 -0.00003 0.00000 -0.00004 -0.00004 3.14155 D43 0.00000 0.00005 0.00000 0.00007 0.00007 0.00007 D44 3.14159 -0.00075 0.00000 -0.00106 -0.00104 3.14056 D45 0.00000 -0.00131 0.00000 -0.00183 -0.00182 -0.00182 D46 0.00000 0.00010 0.00000 0.00015 0.00015 0.00015 D47 3.14159 -0.00046 0.00000 -0.00062 -0.00063 3.14096 D48 3.14159 0.00084 0.00000 0.00117 0.00119 -3.14041 D49 0.00000 0.00103 0.00000 0.00145 0.00146 0.00146 D50 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 D51 3.14159 0.00018 0.00000 0.00024 0.00024 -3.14135 D52 0.00000 -0.00008 0.00000 -0.00012 -0.00012 -0.00012 D53 3.14159 -0.00025 0.00000 -0.00035 -0.00035 3.14124 D54 3.14159 0.00047 0.00000 0.00066 0.00066 -3.14093 D55 0.00000 0.00030 0.00000 0.00042 0.00042 0.00042 D56 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 D57 3.14159 -0.00009 0.00000 -0.00012 -0.00013 3.14147 D58 -3.14159 0.00015 0.00000 0.00020 0.00020 -3.14139 D59 0.00000 0.00008 0.00000 0.00011 0.00011 0.00011 D60 0.00000 0.00011 0.00000 0.00015 0.00015 0.00015 D61 3.14159 0.00001 0.00000 0.00002 0.00002 -3.14157 D62 3.14159 0.00018 0.00000 0.00024 0.00024 -3.14135 D63 0.00000 0.00008 0.00000 0.00011 0.00011 0.00011 D64 0.00000 -0.00009 0.00000 -0.00012 -0.00012 -0.00012 D65 -3.14159 -0.00029 0.00000 -0.00039 -0.00039 3.14120 D66 3.14159 0.00001 0.00000 0.00001 0.00001 -3.14158 D67 0.00000 -0.00019 0.00000 -0.00026 -0.00026 -0.00026 Item Value Threshold Converged? Maximum Force 0.210939 0.000450 NO RMS Force 0.034277 0.000300 NO Maximum Displacement 0.872319 0.001800 NO RMS Displacement 0.240972 0.001200 NO Predicted change in Energy=-1.116542D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018767 -0.019266 -0.143236 2 6 0 0.218694 -0.017557 1.400064 3 6 0 1.529283 0.001495 2.225382 4 6 0 2.852855 0.019014 1.708129 5 6 0 3.962410 0.035405 2.584704 6 6 0 3.770203 0.034546 3.980368 7 6 0 2.462132 0.017222 4.504162 8 6 0 1.354718 0.000876 3.632059 9 1 0 0.350215 -0.012325 4.043208 10 1 0 2.306641 0.016482 5.578835 11 1 0 4.625445 0.047159 4.649781 12 1 0 4.969537 0.048700 2.178808 13 1 0 3.028944 0.020005 0.648309 14 8 0 -0.836614 -0.029144 2.067347 15 6 0 -0.753186 -1.283690 -0.571091 16 6 0 -1.078214 -1.456198 -1.936473 17 6 0 -1.782852 -2.601876 -2.363641 18 6 0 -2.167242 -3.583791 -1.426096 19 6 0 -1.845657 -3.417363 -0.062461 20 6 0 -1.140406 -2.270768 0.366306 21 1 0 -0.898524 -2.151883 1.415111 22 1 0 -2.140976 -4.172404 0.659862 23 1 0 -2.709592 -4.465676 -1.753830 24 1 0 -2.029261 -2.727391 -3.413772 25 1 0 -0.785137 -0.702862 -2.662362 26 8 0 1.281375 0.004753 -0.902725 27 1 0 1.064296 0.012285 -1.902640 28 1 0 -0.556778 0.865608 -0.405942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556196 0.000000 3 C 2.809349 1.548921 0.000000 4 C 3.385420 2.652366 1.421161 0.000000 5 C 4.795515 3.927032 2.459749 1.414130 0.000000 6 C 5.574969 4.390205 2.846541 2.450477 1.408838 7 C 5.250683 3.830098 2.462376 2.823202 2.436285 8 C 4.004750 2.504535 1.417467 2.438493 2.810374 9 H 4.199550 2.646420 2.166768 3.422978 3.895826 10 H 6.162608 4.671489 3.442406 3.909056 3.421513 11 H 6.648226 5.475793 3.932686 3.434557 2.168940 12 H 5.468696 4.814701 3.440893 2.168586 1.085925 13 H 3.112756 2.909304 2.176346 1.074350 2.149702 14 O 2.370327 1.248630 2.371367 3.707227 4.827261 15 C 1.541992 2.536355 3.831661 4.460428 5.825453 16 C 2.546339 3.857997 5.122982 5.559917 6.933528 17 C 3.853038 4.985014 6.229519 6.703592 8.028038 18 C 4.373810 5.137889 6.312834 6.928560 8.170540 19 C 3.876812 4.237831 5.321000 6.084381 7.256909 20 C 2.583133 2.827149 3.968197 4.794760 6.023160 21 H 2.796055 2.409097 3.344820 4.344133 5.457183 22 H 4.749528 4.835153 5.774348 6.603424 7.659112 23 H 5.459718 6.189319 7.331972 7.939674 9.143206 24 H 4.714315 5.964019 7.204867 7.590235 8.917111 25 H 2.731220 4.240357 5.453687 5.732128 7.114488 26 O 1.473627 2.536262 3.137917 3.047345 4.398982 27 H 2.046858 3.409367 4.154142 4.029472 5.341896 28 H 1.087781 2.154760 3.467305 4.100196 5.482358 6 7 8 9 10 6 C 0.000000 7 C 1.409152 0.000000 8 C 2.440701 1.409680 0.000000 9 H 3.420887 2.161839 1.085470 0.000000 10 H 2.167357 1.085863 2.167103 2.487284 0.000000 11 H 1.086145 2.168415 3.425719 4.318456 2.498186 12 H 2.164307 3.419846 3.896298 4.981752 4.318824 13 H 3.413546 3.897292 3.421427 4.324578 4.983154 14 O 4.988634 4.101457 2.692798 2.304967 4.713033 15 C 6.550922 6.147263 4.874407 4.911784 6.991036 16 C 7.793490 7.495786 6.249062 6.315201 8.372926 17 C 8.833663 8.488008 7.250316 7.232113 9.309279 18 C 8.807695 8.340646 7.130146 7.000446 9.057961 19 C 7.732919 7.155940 5.964582 5.768246 7.801096 20 C 6.518436 5.944328 4.695866 4.565318 6.654631 21 H 5.758301 5.053836 3.824438 3.611641 5.684319 22 H 7.979113 7.315752 6.202428 5.912642 7.843747 23 H 9.752988 9.273919 8.091756 7.924671 9.950895 24 H 9.794662 9.507849 8.278798 8.284929 10.353544 25 H 8.088311 7.900782 6.685355 6.835974 8.831414 26 O 5.480854 5.534327 4.535379 5.032852 6.562159 27 H 6.475509 6.557521 5.542325 5.988624 7.583924 28 H 6.217165 5.826036 4.550498 4.624752 6.688627 11 12 13 14 15 11 H 0.000000 12 H 2.494817 0.000000 13 H 4.308287 2.471670 0.000000 14 O 6.042258 5.807743 4.118084 0.000000 15 C 7.613038 6.487432 4.182232 2.922704 0.000000 16 C 8.841412 7.468303 5.072378 4.257397 1.414097 17 C 9.862644 8.558864 6.252957 5.210371 2.451746 18 C 9.810234 8.782024 6.655137 5.158510 2.832147 19 C 8.722575 7.967670 6.006865 4.127260 2.450461 20 C 7.547582 6.782073 4.765569 2.830319 1.415265 21 H 6.768538 6.313473 4.553030 2.221545 2.172528 22 H 8.916761 8.407397 6.656163 4.566068 3.433056 23 H 10.731947 9.737262 7.669576 6.147540 3.918090 24 H 10.816845 9.379062 7.045149 6.224597 3.434163 25 H 9.127123 7.557649 5.101989 4.777729 2.170668 26 O 6.481892 4.806279 2.336651 3.648061 2.430947 27 H 7.457695 5.648934 3.219820 4.401814 2.599195 28 H 7.285988 6.155357 3.831956 2.645004 2.164562 16 17 18 19 20 16 C 0.000000 17 C 1.411227 0.000000 18 C 2.443997 1.410995 0.000000 19 C 2.819052 2.442211 1.410891 0.000000 20 C 2.443396 2.824000 2.447678 1.412764 0.000000 21 H 3.427737 3.906852 3.425269 2.163729 1.082882 22 H 3.904893 3.425840 2.167573 1.085841 2.168764 23 H 3.428076 2.168979 1.085943 2.169348 3.431464 24 H 2.168602 1.085932 2.168713 3.426522 3.909931 25 H 1.086428 2.165854 3.426124 3.905471 3.428903 26 O 2.961532 4.279985 5.004451 4.711184 3.557170 27 H 2.597679 3.892634 4.858158 4.859688 3.901430 28 H 2.829347 4.166447 4.840606 4.485870 3.282353 21 22 23 24 25 21 H 0.000000 22 H 2.489297 0.000000 23 H 4.321550 2.497046 0.000000 24 H 4.992784 4.323776 2.497978 0.000000 25 H 4.328777 4.991312 4.322930 2.492224 0.000000 26 O 3.843878 5.621637 6.052845 4.972954 2.804909 27 H 4.420831 5.861041 5.858029 4.399936 2.123444 28 H 3.540942 5.387689 5.905421 4.911709 2.757477 26 27 28 26 O 0.000000 27 H 1.023235 0.000000 28 H 2.089658 2.365617 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690349 0.873879 0.929534 2 6 0 0.483833 -0.147317 0.915260 3 6 0 1.883935 -0.032239 0.262858 4 6 0 2.381423 1.072709 -0.479635 5 6 0 3.687446 1.039963 -1.020924 6 6 0 4.511198 -0.087120 -0.831341 7 6 0 4.028074 -1.188360 -0.096785 8 6 0 2.726461 -1.157708 0.443640 9 1 0 2.361539 -2.009868 1.008353 10 1 0 4.657577 -2.060323 0.053237 11 1 0 5.513632 -0.107792 -1.248963 12 1 0 4.057634 1.889738 -1.586678 13 1 0 1.775183 1.945083 -0.639836 14 8 0 0.260863 -1.214029 1.524758 15 6 0 -1.937375 0.249074 0.272049 16 6 0 -3.133429 1.001899 0.223269 17 6 0 -4.293416 0.461889 -0.372032 18 6 0 -4.264066 -0.836642 -0.923268 19 6 0 -3.073627 -1.592552 -0.877778 20 6 0 -1.911827 -1.053003 -0.281950 21 1 0 -1.003061 -1.641098 -0.251578 22 1 0 -3.049945 -2.591940 -1.301705 23 1 0 -5.156206 -1.253080 -1.381459 24 1 0 -5.208403 1.045776 -0.405534 25 1 0 -3.161583 2.001982 0.646786 26 8 0 -0.393480 2.125823 0.211145 27 1 0 -1.206732 2.743461 0.275595 28 1 0 -0.908386 1.116890 1.967162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2761164 0.2730658 0.2524553 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.9570316539 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.824572049 A.U. after 17 cycles Convg = 0.4836D-08 -V/T = 2.0035 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 0.029227348 -0.019349778 -0.020536310 2 6 -0.043637851 0.009633070 0.055545692 3 6 0.004686788 -0.000429243 -0.005976624 4 6 -0.003256696 -0.000107562 0.019020180 5 6 -0.017761700 -0.000158901 0.005643253 6 6 -0.013508807 -0.000200087 -0.012302726 7 6 -0.000096107 -0.000056077 -0.019129934 8 6 0.013890424 0.000144656 0.002247214 9 1 0.009911717 0.000295487 -0.005284178 10 1 0.000428009 0.000003364 -0.008570059 11 1 -0.006375542 -0.000095746 -0.005319140 12 1 -0.008321406 -0.000126407 0.002211742 13 1 -0.002991056 -0.000104213 0.001939806 14 8 0.066948914 0.007226836 -0.052836235 15 6 -0.012672316 -0.011993029 0.004502905 16 6 -0.006693422 -0.016297889 0.013732674 17 6 0.005528163 0.003701593 0.017047765 18 6 0.008605541 0.013994999 0.006707881 19 6 0.005785123 0.013466665 -0.015340480 20 6 -0.004706791 -0.009004935 -0.021271700 21 1 -0.005440674 -0.004296206 -0.011840817 22 1 0.002636262 0.006009857 -0.005269277 23 1 0.004007581 0.006916640 0.002313456 24 1 0.001929298 0.001305916 0.007973346 25 1 -0.004574595 -0.005351526 0.003521056 26 8 -0.038560441 0.007448781 -0.033661426 27 1 0.012571772 -0.000751075 0.068724479 28 1 0.002440462 -0.001825191 0.006207458 ------------------------------------------------------------------- Cartesian Forces: Max 0.068724479 RMS 0.017806389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.084886812 RMS 0.014478522 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.62D-02 DEPred=-1.12D-01 R= 4.14D-01 Trust test= 4.14D-01 RLast= 3.10D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.01148 0.01279 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.05746 0.06104 Eigenvalues --- 0.07764 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.18631 0.19966 0.21994 Eigenvalues --- 0.22000 0.22000 0.22009 0.23410 0.23508 Eigenvalues --- 0.24660 0.25000 0.25000 0.28080 0.28496 Eigenvalues --- 0.28519 0.31163 0.34273 0.34732 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36963 0.38275 Eigenvalues --- 0.38330 0.38478 0.38583 0.40703 0.41778 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.70925 1.41738 RFO step: Lambda=-1.50403378D-01 EMin= 2.36806077D-03 Quartic linear search produced a step of 0.83520. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.20613084 RMS(Int)= 0.00898588 Iteration 2 RMS(Cart)= 0.02210842 RMS(Int)= 0.00060354 Iteration 3 RMS(Cart)= 0.00018599 RMS(Int)= 0.00059781 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00059781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94079 -0.02262 0.02556 -0.04373 -0.01817 2.92261 R2 2.91394 0.00349 0.00314 0.00855 0.01169 2.92563 R3 2.78475 -0.04023 -0.04162 -0.08946 -0.13109 2.65367 R4 2.05561 -0.00428 -0.00350 -0.00878 -0.01228 2.04333 R5 2.92704 -0.03340 0.01408 -0.07056 -0.05648 2.87055 R6 2.35957 -0.08489 -0.04162 -0.08285 -0.12447 2.23509 R7 2.68561 -0.03003 -0.00527 -0.05118 -0.05645 2.62916 R8 2.67863 -0.02357 -0.01110 -0.04040 -0.05149 2.62714 R9 2.67232 -0.02979 -0.01637 -0.05142 -0.06780 2.60452 R10 2.03023 -0.00240 -0.02470 -0.00810 -0.03280 1.99742 R11 2.66232 -0.02492 -0.02472 -0.04362 -0.06835 2.59397 R12 2.05210 -0.00855 -0.00643 -0.01746 -0.02389 2.02821 R13 2.66291 -0.02267 -0.02422 -0.03974 -0.06396 2.59895 R14 2.05252 -0.00830 -0.00608 -0.01694 -0.02302 2.02949 R15 2.66391 -0.02924 -0.02339 -0.05070 -0.07409 2.58982 R16 2.05198 -0.00854 -0.00653 -0.01747 -0.02400 2.02798 R17 2.05124 -0.01118 -0.00715 -0.02267 -0.02982 2.02143 R18 2.67226 -0.02250 -0.01642 -0.03876 -0.05517 2.61709 R19 2.67446 -0.02228 -0.01458 -0.03816 -0.05274 2.62172 R20 2.66683 -0.02898 -0.02095 -0.05034 -0.07127 2.59556 R21 2.05305 -0.00730 -0.00564 -0.01493 -0.02057 2.03248 R22 2.66639 -0.02921 -0.02132 -0.05096 -0.07227 2.59413 R23 2.05211 -0.00830 -0.00642 -0.01698 -0.02341 2.02871 R24 2.66620 -0.02959 -0.02148 -0.05147 -0.07296 2.59324 R25 2.05214 -0.00832 -0.00640 -0.01701 -0.02342 2.02872 R26 2.66974 -0.02617 -0.01852 -0.04516 -0.06370 2.60603 R27 2.05194 -0.00840 -0.00656 -0.01720 -0.02377 2.02818 R28 2.04635 -0.01316 -0.01123 -0.02707 -0.03830 2.00805 R29 1.93363 -0.06983 -0.04224 -0.12574 -0.16798 1.76565 A1 1.91812 0.02774 0.00626 0.09152 0.09684 2.01496 A2 1.98343 -0.02396 0.06080 -0.02599 0.03297 2.01640 A3 1.88240 -0.00771 -0.02358 -0.04861 -0.07074 1.81166 A4 1.87475 0.00399 -0.02997 0.01049 -0.02390 1.85085 A5 1.91256 -0.00616 0.00161 -0.02116 -0.01856 1.89400 A6 1.89189 0.00606 -0.01565 -0.00766 -0.02354 1.86836 A7 2.26157 -0.02762 0.13963 -0.02053 0.11901 2.38059 A8 2.00578 0.00338 -0.07401 -0.01633 -0.09042 1.91535 A9 2.01583 0.02423 -0.06562 0.03678 -0.02892 1.98690 A10 2.20712 -0.01529 0.09415 -0.00594 0.08821 2.29533 A11 2.00928 0.00985 -0.07109 0.00014 -0.07095 1.93833 A12 2.06678 0.00544 -0.02307 0.00580 -0.01726 2.04952 A13 2.10050 -0.00151 0.00510 -0.00184 0.00324 2.10374 A14 2.10796 -0.00192 0.01133 0.00109 0.01243 2.12039 A15 2.07473 0.00343 -0.01643 0.00075 -0.01567 2.05906 A16 2.10252 -0.00086 0.00679 0.00009 0.00686 2.10938 A17 2.08994 -0.00065 -0.00372 -0.00363 -0.00735 2.08259 A18 2.09073 0.00152 -0.00306 0.00354 0.00049 2.09121 A19 2.08850 0.00144 -0.00493 0.00118 -0.00375 2.08474 A20 2.09801 -0.00099 0.00302 -0.00108 0.00194 2.09995 A21 2.09668 -0.00046 0.00191 -0.00010 0.00181 2.09849 A22 2.09372 -0.00032 -0.00057 -0.00132 -0.00188 2.09184 A23 2.09533 0.00098 0.00078 0.00353 0.00431 2.09964 A24 2.09414 -0.00067 -0.00021 -0.00221 -0.00243 2.09171 A25 2.11436 -0.00419 0.01668 -0.00391 0.01278 2.12715 A26 2.08273 0.00093 -0.00974 -0.00253 -0.01228 2.07045 A27 2.08609 0.00326 -0.00694 0.00644 -0.00051 2.08559 A28 2.07488 -0.01536 -0.01629 -0.04270 -0.05900 2.01588 A29 2.12362 0.02481 0.02441 0.06771 0.09210 2.21573 A30 2.08468 -0.00945 -0.00812 -0.02502 -0.03313 2.05154 A31 2.10141 0.00628 0.00586 0.01847 0.02436 2.12577 A32 2.09270 -0.00084 -0.00142 -0.00114 -0.00258 2.09012 A33 2.08907 -0.00544 -0.00445 -0.01733 -0.02180 2.06727 A34 2.09423 0.00017 -0.00014 -0.00084 -0.00095 2.09328 A35 2.09422 -0.00043 -0.00015 -0.00078 -0.00094 2.09327 A36 2.09474 0.00026 0.00029 0.00162 0.00189 2.09663 A37 2.09211 -0.00224 -0.00191 -0.00794 -0.00985 2.08226 A38 2.09516 0.00088 0.00064 0.00302 0.00366 2.09882 A39 2.09592 0.00136 0.00127 0.00491 0.00619 2.10210 A40 2.09769 0.00300 0.00275 0.00844 0.01116 2.10885 A41 2.09315 -0.00102 -0.00104 -0.00251 -0.00353 2.08962 A42 2.09234 -0.00198 -0.00171 -0.00593 -0.00763 2.08471 A43 2.09626 0.00224 0.00156 0.00688 0.00841 2.10467 A44 2.09881 0.00275 0.00369 0.01135 0.01505 2.11387 A45 2.08812 -0.00499 -0.00524 -0.01824 -0.02347 2.06465 A46 1.89863 -0.00444 -0.01003 -0.01997 -0.03000 1.86863 D1 2.09804 0.00035 0.00305 0.00969 0.01505 2.11309 D2 -1.04786 -0.00224 -0.00055 -0.01366 -0.01163 -1.05949 D3 -0.00322 -0.00853 -0.00269 -0.05208 -0.05678 -0.06000 D4 3.13406 -0.01113 -0.00629 -0.07543 -0.08346 3.05060 D5 -2.10103 0.00423 -0.00555 0.00760 0.00135 -2.09969 D6 1.03625 0.00163 -0.00914 -0.01574 -0.02533 1.01092 D7 3.10583 0.00255 -0.02987 -0.03195 -0.06165 3.04418 D8 -0.03698 0.00174 -0.03088 -0.03853 -0.06937 -0.10634 D9 -1.01153 -0.00710 0.02979 -0.00009 0.02944 -0.98209 D10 2.12885 -0.00791 0.02877 -0.00667 0.02172 2.15057 D11 1.04025 -0.00096 -0.00580 -0.01470 -0.02023 1.02002 D12 -2.10256 -0.00176 -0.00682 -0.02128 -0.02795 -2.13051 D13 -3.13103 0.01432 0.00883 0.06177 0.06990 -3.06113 D14 1.02660 -0.00827 -0.01720 -0.04486 -0.06062 0.96598 D15 -1.03859 -0.00642 0.00719 -0.02147 -0.01501 -1.05360 D16 -0.00250 -0.00154 -0.00209 -0.01366 -0.01595 -0.01845 D17 3.13910 -0.00155 -0.00208 -0.01374 -0.01602 3.12308 D18 -3.13977 0.00111 0.00152 0.00990 0.01162 -3.12815 D19 0.00184 0.00110 0.00153 0.00982 0.01155 0.01338 D20 3.14156 -0.00002 -0.00002 -0.00016 -0.00018 3.14138 D21 -0.00008 -0.00004 -0.00007 -0.00037 -0.00044 -0.00052 D22 -0.00004 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D23 3.14150 -0.00003 -0.00008 -0.00028 -0.00036 3.14113 D24 -3.14157 0.00001 0.00002 0.00009 0.00011 -3.14146 D25 -0.00009 -0.00007 -0.00007 -0.00052 -0.00059 -0.00068 D26 0.00003 0.00000 0.00003 0.00002 0.00005 0.00008 D27 3.14152 -0.00008 -0.00006 -0.00059 -0.00065 3.14086 D28 0.00003 0.00001 0.00002 0.00010 0.00013 0.00015 D29 3.14157 -0.00001 -0.00002 -0.00009 -0.00010 3.14147 D30 -3.14151 0.00003 0.00007 0.00031 0.00037 -3.14114 D31 0.00003 0.00001 0.00003 0.00012 0.00014 0.00018 D32 -0.00001 -0.00001 0.00000 -0.00007 -0.00008 -0.00008 D33 3.14158 0.00000 -0.00001 -0.00004 -0.00005 3.14153 D34 -3.14155 0.00001 0.00004 0.00012 0.00016 -3.14139 D35 0.00003 0.00002 0.00003 0.00015 0.00018 0.00021 D36 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D37 -3.14157 0.00003 0.00002 0.00021 0.00023 -3.14134 D38 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D39 0.00004 0.00002 0.00003 0.00018 0.00021 0.00024 D40 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D41 -3.14150 0.00009 0.00008 0.00063 0.00071 -3.14079 D42 3.14155 -0.00002 -0.00003 -0.00018 -0.00022 3.14134 D43 0.00007 0.00006 0.00006 0.00043 0.00049 0.00056 D44 3.14056 -0.00083 -0.00087 -0.00642 -0.00689 3.13366 D45 -0.00182 -0.00156 -0.00152 -0.01172 -0.01292 -0.01473 D46 0.00015 -0.00007 0.00012 -0.00006 -0.00002 0.00012 D47 3.14096 -0.00080 -0.00053 -0.00536 -0.00605 3.13491 D48 -3.14041 0.00110 0.00099 0.00808 0.00932 -3.13108 D49 0.00146 0.00105 0.00122 0.00822 0.00962 0.01108 D50 -0.00003 0.00028 -0.00003 0.00146 0.00145 0.00141 D51 -3.14135 0.00024 0.00020 0.00159 0.00175 -3.13960 D52 -0.00012 -0.00011 -0.00010 -0.00087 -0.00088 -0.00099 D53 3.14124 -0.00028 -0.00029 -0.00216 -0.00243 3.13881 D54 -3.14093 0.00061 0.00055 0.00441 0.00506 -3.13587 D55 0.00042 0.00044 0.00035 0.00312 0.00351 0.00394 D56 -0.00003 0.00008 -0.00003 0.00040 0.00035 0.00032 D57 3.14147 -0.00006 -0.00011 -0.00049 -0.00063 3.14084 D58 -3.14139 0.00025 0.00017 0.00169 0.00190 -3.13949 D59 0.00011 0.00012 0.00009 0.00081 0.00093 0.00104 D60 0.00015 0.00013 0.00012 0.00099 0.00107 0.00122 D61 -3.14157 -0.00004 0.00002 -0.00014 -0.00012 3.14150 D62 -3.14135 0.00027 0.00020 0.00188 0.00205 -3.13930 D63 0.00011 0.00010 0.00009 0.00075 0.00086 0.00098 D64 -0.00012 -0.00032 -0.00010 -0.00193 -0.00200 -0.00212 D65 3.14120 -0.00027 -0.00032 -0.00206 -0.00229 3.13892 D66 -3.14158 -0.00015 0.00001 -0.00080 -0.00081 3.14079 D67 -0.00026 -0.00010 -0.00022 -0.00093 -0.00110 -0.00136 Item Value Threshold Converged? Maximum Force 0.084887 0.000450 NO RMS Force 0.014479 0.000300 NO Maximum Displacement 0.685572 0.001800 NO RMS Displacement 0.202447 0.001200 NO Predicted change in Energy=-3.505966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062448 -0.165792 -0.129368 2 6 0 0.430768 -0.068265 1.369546 3 6 0 1.709968 0.006877 2.185301 4 6 0 3.048245 -0.007830 1.805192 5 6 0 4.046141 0.074546 2.752293 6 6 0 3.743220 0.172453 4.087534 7 6 0 2.425975 0.188430 4.482603 8 6 0 1.431089 0.106783 3.543594 9 1 0 0.408489 0.120460 3.857193 10 1 0 2.173583 0.264773 5.522867 11 1 0 4.527755 0.236099 4.818184 12 1 0 5.072097 0.061371 2.437374 13 1 0 3.333067 -0.082111 0.790012 14 8 0 -0.555248 -0.014783 2.020572 15 6 0 -0.772121 -1.406707 -0.529969 16 6 0 -1.204901 -1.434939 -1.845212 17 6 0 -1.946499 -2.479411 -2.340840 18 6 0 -2.276196 -3.533214 -1.525212 19 6 0 -1.857746 -3.527559 -0.218297 20 6 0 -1.114636 -2.478757 0.281296 21 1 0 -0.813954 -2.514672 1.299847 22 1 0 -2.111754 -4.347950 0.425392 23 1 0 -2.856215 -4.351908 -1.907090 24 1 0 -2.268575 -2.469294 -3.364884 25 1 0 -0.964784 -0.619209 -2.503787 26 8 0 1.144951 -0.121153 -1.022754 27 1 0 0.787876 -0.116679 -1.886162 28 1 0 -0.531967 0.719799 -0.307060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546581 0.000000 3 C 2.846371 1.519031 0.000000 4 C 3.561244 2.654171 1.391289 0.000000 5 C 4.922554 3.873410 2.404946 1.378253 0.000000 6 C 5.607562 4.291590 2.789269 2.392609 1.372668 7 C 5.194421 3.706464 2.413136 2.755770 2.373159 8 C 3.929138 2.399536 1.390221 2.377051 2.732343 9 H 4.011777 2.494895 2.121784 3.345964 3.802029 10 H 6.048970 4.516458 3.379466 3.828897 3.349439 11 H 6.676732 5.363865 3.863229 3.365497 2.127430 12 H 5.633502 4.764346 3.372006 2.121419 1.073281 13 H 3.398413 2.959626 2.142242 1.056992 2.093696 14 O 2.242007 1.182761 2.271301 3.609930 4.660062 15 C 1.548179 2.616586 3.941025 4.690952 6.015231 16 C 2.482142 3.857185 5.178835 5.783713 7.140661 17 C 3.778798 5.023145 6.327506 6.945917 8.268883 18 C 4.330955 5.264328 6.495356 7.202055 8.443040 19 C 3.872535 4.441312 5.567594 6.368025 7.526981 20 C 2.627543 3.063174 4.216871 5.075167 6.265685 21 H 2.885823 2.745742 3.675924 4.632085 5.695101 22 H 4.746089 5.066710 6.055358 6.882302 7.930486 23 H 5.403930 6.315869 7.523078 8.216733 9.431112 24 H 4.605253 5.955352 7.263937 7.813902 9.152411 25 H 2.626529 4.153770 5.434503 5.919922 7.295001 26 O 1.404260 2.497189 3.259947 3.410667 4.765100 27 H 1.901311 3.275591 4.176401 4.329805 5.671695 28 H 1.081283 2.087800 3.427301 4.220068 5.543921 6 7 8 9 10 6 C 0.000000 7 C 1.375307 0.000000 8 C 2.376160 1.370475 0.000000 9 H 3.343081 2.113293 1.069692 0.000000 10 H 2.128959 1.073163 2.119853 2.431224 0.000000 11 H 1.073962 2.128935 3.351215 4.231457 2.457545 12 H 2.121622 3.346800 3.805618 4.875307 4.238281 13 H 3.332669 3.811986 3.351927 4.242851 4.885145 14 O 4.773281 3.871767 2.505974 2.078522 4.448678 15 C 6.648563 6.156148 4.872238 4.793044 6.935981 16 C 7.890823 7.473943 6.193915 6.126966 8.282014 17 C 8.984947 8.532015 7.261065 7.121862 9.292121 18 C 9.025977 8.488515 7.258536 7.037553 9.159730 19 C 7.975029 7.365955 6.178730 5.920598 7.974607 20 C 6.716780 6.107438 4.879378 4.675776 6.768561 21 H 5.979940 5.285247 4.116631 3.870182 5.872358 22 H 8.253850 7.591488 6.489959 6.172161 8.100961 23 H 9.997895 9.452216 8.244444 7.992955 10.090435 24 H 9.932726 9.522886 8.249289 8.126001 10.305339 25 H 8.138645 7.807635 6.545081 6.549431 8.663598 26 O 5.740405 5.660903 4.580979 4.941117 6.637181 27 H 6.671034 6.583132 5.472285 5.760754 7.547145 28 H 6.155426 5.654436 4.365423 4.310994 6.443221 11 12 13 14 15 11 H 0.000000 12 H 2.448488 0.000000 13 H 4.213633 2.399711 0.000000 14 O 5.807451 5.643273 4.078946 0.000000 15 C 7.706506 6.716789 4.511039 2.913717 0.000000 16 C 8.947433 7.744687 5.419197 4.169314 1.384904 17 C 10.027043 8.862708 6.589620 5.199220 2.410210 18 C 10.036939 9.089584 6.980988 5.283333 2.788330 19 C 8.961355 8.243526 6.311286 4.364474 2.402859 20 C 7.732424 7.026848 5.077870 3.067437 1.387357 21 H 6.962707 6.524995 4.834777 2.614540 2.139524 22 H 9.186577 8.665904 6.926500 4.872745 3.370199 23 H 10.991002 10.060295 7.988287 6.287419 3.861880 24 H 10.975967 9.693087 7.371580 6.161433 3.377160 25 H 9.192975 7.830848 5.441425 4.582889 2.133829 26 O 6.759256 5.237201 2.841741 3.487668 2.360223 27 H 7.685011 6.089270 3.693386 4.132425 2.436600 28 H 7.218232 6.274630 4.096964 2.440907 2.151602 16 17 18 19 20 16 C 0.000000 17 C 1.373513 0.000000 18 C 2.377569 1.372753 0.000000 19 C 2.729856 2.368899 1.372283 0.000000 20 C 2.370599 2.750926 2.392607 1.379054 0.000000 21 H 3.348143 3.812939 3.340140 2.102428 1.062613 22 H 3.803112 3.342273 2.120305 1.073265 2.123414 23 H 3.352518 2.126492 1.073551 2.128031 3.366129 24 H 2.123840 1.073546 2.125177 3.345103 3.824434 25 H 1.075543 2.109660 3.341981 3.805173 3.352172 26 O 2.815009 4.105581 4.857867 4.611609 3.516330 27 H 2.389696 3.642258 4.603426 4.627655 3.727846 28 H 2.731601 4.046246 4.755455 4.450350 3.304002 21 22 23 24 25 21 H 0.000000 22 H 2.410366 0.000000 23 H 4.222643 2.448410 0.000000 24 H 4.886481 4.233218 2.452493 0.000000 25 H 4.252430 4.878436 4.226890 2.421606 0.000000 26 O 3.867909 5.528930 5.889879 4.759360 2.625357 27 H 4.297311 5.626259 5.587218 4.130776 1.925049 28 H 3.622633 5.358572 5.803829 4.747253 2.608808 26 27 28 26 O 0.000000 27 H 0.934342 0.000000 28 H 2.007852 2.221540 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702481 0.850221 0.771571 2 6 0 0.574968 -0.021573 0.774668 3 6 0 1.969082 0.067705 0.178070 4 6 0 2.565454 1.028475 -0.632453 5 6 0 3.870262 0.879736 -1.050705 6 6 0 4.608375 -0.216087 -0.678444 7 6 0 4.035976 -1.176514 0.122436 8 6 0 2.738794 -1.031867 0.540286 9 1 0 2.299535 -1.781983 1.163679 10 1 0 4.600558 -2.038640 0.421876 11 1 0 5.624428 -0.323242 -1.009427 12 1 0 4.310973 1.632769 -1.675723 13 1 0 2.039226 1.889691 -0.946496 14 8 0 0.400313 -0.983879 1.439791 15 6 0 -1.970546 0.170266 0.200142 16 6 0 -3.140128 0.904198 0.306818 17 6 0 -4.338757 0.428468 -0.165946 18 6 0 -4.397924 -0.805521 -0.764461 19 6 0 -3.251562 -1.550621 -0.882114 20 6 0 -2.047685 -1.075127 -0.406327 21 1 0 -1.185663 -1.686643 -0.516385 22 1 0 -3.290073 -2.516341 -1.348804 23 1 0 -5.332203 -1.182633 -1.135165 24 1 0 -5.227829 1.021682 -0.065204 25 1 0 -3.122239 1.871695 0.776310 26 8 0 -0.591788 2.083771 0.109720 27 1 0 -1.397667 2.538224 0.240209 28 1 0 -0.870218 1.065728 1.817800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4260251 0.2611072 0.2439737 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.3906101759 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.832468846 A.U. after 16 cycles Convg = 0.5813D-08 -V/T = 2.0006 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 0.015983499 -0.012670757 -0.015715539 2 6 0.008337911 -0.003624991 -0.011932423 3 6 0.003092303 -0.001033381 -0.006199666 4 6 -0.011534728 -0.000757244 -0.005300961 5 6 0.009006148 -0.000246917 -0.004520565 6 6 0.006919051 0.000606148 0.006817154 7 6 -0.000585808 0.000562132 0.007814495 8 6 -0.005774841 0.000568334 0.007444813 9 1 0.002293879 0.000181132 0.001265641 10 1 -0.000679990 0.000093163 0.001561105 11 1 0.001404232 0.000064401 0.000570910 12 1 0.001326910 -0.000066992 -0.001237561 13 1 -0.000531501 -0.001081119 -0.015362757 14 8 -0.039150868 0.001015543 0.010292899 15 6 -0.002331694 0.006662860 0.013719263 16 6 0.001865625 0.006438417 -0.003005496 17 6 -0.001704591 0.001837058 -0.010184427 18 6 -0.005989570 -0.008966873 -0.003091821 19 6 -0.000645883 -0.006052268 0.006085811 20 6 0.004754398 0.006570350 -0.000559947 21 1 0.002447131 0.002474572 0.008254104 22 1 0.000089049 -0.001090989 0.001664989 23 1 -0.000876541 -0.001170708 -0.000276255 24 1 -0.000304415 0.000575899 -0.001568525 25 1 -0.003000162 0.001538119 -0.002016834 26 8 0.018496258 0.006651424 0.022642458 27 1 0.002164735 0.000368792 -0.012913808 28 1 -0.005070538 0.000553894 0.005752942 ------------------------------------------------------------------- Cartesian Forces: Max 0.039150868 RMS 0.007899007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.068286390 RMS 0.011306021 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.90D-03 DEPred=-3.51D-03 R= 2.25D+00 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D-01 1.4225D+00 Trust test= 2.25D+00 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00240 0.00369 Eigenvalues --- 0.01129 0.01268 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04608 0.06096 Eigenvalues --- 0.08313 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16079 0.19899 0.21273 0.21994 Eigenvalues --- 0.22000 0.22008 0.22021 0.23212 0.23568 Eigenvalues --- 0.24336 0.25000 0.25657 0.28412 0.28518 Eigenvalues --- 0.29014 0.32723 0.34577 0.34757 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35145 0.37899 0.38114 Eigenvalues --- 0.38317 0.38446 0.39948 0.41540 0.41780 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.47673 0.68276 0.95142 RFO step: Lambda=-1.73187129D-02 EMin= 2.36720170D-03 Quartic linear search produced a step of -0.41354. Iteration 1 RMS(Cart)= 0.13683227 RMS(Int)= 0.00504760 Iteration 2 RMS(Cart)= 0.01414988 RMS(Int)= 0.00039446 Iteration 3 RMS(Cart)= 0.00006428 RMS(Int)= 0.00039343 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00039343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92261 -0.01491 0.00751 -0.02108 -0.01356 2.90905 R2 2.92563 -0.00633 -0.00483 -0.00842 -0.01326 2.91238 R3 2.65367 0.00996 0.05421 -0.02501 0.02920 2.68286 R4 2.04333 0.00230 0.00508 0.00000 0.00507 2.04840 R5 2.87055 0.00026 0.02336 -0.00465 0.01871 2.88926 R6 2.23509 0.03835 0.05147 -0.00209 0.04939 2.28448 R7 2.62916 -0.00136 0.02334 -0.01317 0.01017 2.63933 R8 2.62714 0.01309 0.02129 0.00480 0.02610 2.65324 R9 2.60452 0.00779 0.02804 -0.00756 0.02047 2.62499 R10 1.99742 0.01469 0.01356 0.00689 0.02046 2.01788 R11 2.59397 0.01127 0.02827 -0.00614 0.02211 2.61608 R12 2.02821 0.00163 0.00988 -0.00433 0.00555 2.03376 R13 2.59895 0.01290 0.02645 -0.00257 0.02388 2.62283 R14 2.02949 0.00142 0.00952 -0.00437 0.00515 2.03464 R15 2.58982 0.01244 0.03064 -0.00435 0.02629 2.61612 R16 2.02798 0.00168 0.00993 -0.00432 0.00561 2.03359 R17 2.02143 -0.00182 0.01233 -0.01114 0.00119 2.02262 R18 2.61709 0.01037 0.02281 -0.00191 0.02090 2.63798 R19 2.62172 0.00009 0.02181 -0.01470 0.00709 2.62881 R20 2.59556 0.01018 0.02947 -0.00611 0.02338 2.61894 R21 2.03248 0.00173 0.00851 -0.00326 0.00525 2.03773 R22 2.59413 0.01339 0.02988 -0.00194 0.02796 2.62209 R23 2.02871 0.00159 0.00968 -0.00431 0.00537 2.03408 R24 2.59324 0.01189 0.03017 -0.00439 0.02579 2.61903 R25 2.02872 0.00146 0.00968 -0.00450 0.00518 2.03390 R26 2.60603 0.00888 0.02634 -0.00618 0.02015 2.62618 R27 2.02818 0.00181 0.00983 -0.00408 0.00574 2.03392 R28 2.00805 0.00852 0.01584 0.00201 0.01785 2.02590 R29 1.76565 0.01111 0.06947 -0.02925 0.04022 1.80587 A1 2.01496 -0.01137 -0.04005 0.00148 -0.03801 1.97695 A2 2.01640 -0.02376 -0.01363 -0.02448 -0.03669 1.97971 A3 1.81166 0.00478 0.02925 -0.05785 -0.02976 1.78190 A4 1.85085 0.02930 0.00988 0.07891 0.08995 1.94080 A5 1.89400 -0.00255 0.00767 -0.01096 -0.00599 1.88801 A6 1.86836 0.00416 0.00973 0.00861 0.01694 1.88529 A7 2.38059 -0.06829 -0.04922 -0.06151 -0.11108 2.26950 A8 1.91535 0.01959 0.03739 -0.01005 0.02702 1.94237 A9 1.98690 0.04867 0.01196 0.07016 0.08172 2.06863 A10 2.29533 -0.04838 -0.03648 -0.04416 -0.08064 2.21469 A11 1.93833 0.04355 0.02934 0.04818 0.07752 2.01585 A12 2.04952 0.00483 0.00714 -0.00402 0.00312 2.05264 A13 2.10374 0.00271 -0.00134 0.00789 0.00654 2.11028 A14 2.12039 -0.00601 -0.00514 -0.00876 -0.01389 2.10649 A15 2.05906 0.00330 0.00648 0.00087 0.00735 2.06641 A16 2.10938 -0.00220 -0.00284 -0.00159 -0.00445 2.10494 A17 2.08259 0.00029 0.00304 -0.00319 -0.00015 2.08244 A18 2.09121 0.00190 -0.00020 0.00479 0.00459 2.09581 A19 2.08474 -0.00008 0.00155 -0.00222 -0.00068 2.08407 A20 2.09995 -0.00051 -0.00080 -0.00042 -0.00122 2.09873 A21 2.09849 0.00059 -0.00075 0.00264 0.00189 2.10039 A22 2.09184 0.00069 0.00078 0.00300 0.00379 2.09562 A23 2.09964 -0.00005 -0.00178 0.00073 -0.00106 2.09858 A24 2.09171 -0.00064 0.00100 -0.00373 -0.00273 2.08898 A25 2.12715 -0.00596 -0.00529 -0.00306 -0.00833 2.11882 A26 2.07045 0.00489 0.00508 0.00534 0.01041 2.08087 A27 2.08559 0.00107 0.00021 -0.00229 -0.00208 2.08350 A28 2.01588 0.01193 0.02440 0.00633 0.03075 2.04663 A29 2.21573 -0.01529 -0.03809 -0.00170 -0.03976 2.17596 A30 2.05154 0.00337 0.01370 -0.00466 0.00901 2.06055 A31 2.12577 -0.00192 -0.01007 0.00388 -0.00625 2.11952 A32 2.09012 0.00326 0.00107 0.00915 0.01015 2.10027 A33 2.06727 -0.00135 0.00901 -0.01317 -0.00421 2.06306 A34 2.09328 -0.00086 0.00039 -0.00098 -0.00057 2.09270 A35 2.09327 -0.00016 0.00039 -0.00197 -0.00159 2.09168 A36 2.09663 0.00102 -0.00078 0.00294 0.00214 2.09878 A37 2.08226 -0.00110 0.00407 -0.00463 -0.00055 2.08171 A38 2.09882 0.00080 -0.00151 0.00258 0.00105 2.09987 A39 2.10210 0.00031 -0.00256 0.00204 -0.00053 2.10157 A40 2.10885 -0.00067 -0.00461 0.00214 -0.00249 2.10635 A41 2.08962 0.00117 0.00146 0.00242 0.00388 2.09350 A42 2.08471 -0.00049 0.00316 -0.00456 -0.00140 2.08331 A43 2.10467 0.00119 -0.00348 0.00423 0.00072 2.10539 A44 2.11387 -0.00305 -0.00623 -0.00223 -0.00843 2.10543 A45 2.06465 0.00186 0.00970 -0.00201 0.00772 2.07237 A46 1.86863 0.01226 0.01241 0.02639 0.03879 1.90742 D1 2.11309 0.00471 -0.00622 -0.00273 -0.01037 2.10272 D2 -1.05949 0.00505 0.00481 -0.06467 -0.06066 -1.12015 D3 -0.06000 -0.00538 0.02348 -0.09484 -0.07094 -0.13094 D4 3.05060 -0.00505 0.03451 -0.15678 -0.12122 2.92938 D5 -2.09969 -0.00133 -0.00056 -0.05454 -0.05504 -2.15472 D6 1.01092 -0.00100 0.01048 -0.11648 -0.10532 0.90560 D7 3.04418 0.00237 0.02549 -0.14077 -0.11491 2.92927 D8 -0.10634 0.00285 0.02869 -0.14484 -0.11571 -0.22205 D9 -0.98209 -0.01331 -0.01217 -0.10543 -0.11812 -1.10021 D10 2.15057 -0.01282 -0.00898 -0.10950 -0.11891 2.03165 D11 1.02002 0.00498 0.00837 -0.06110 -0.05271 0.96731 D12 -2.13051 0.00546 0.01156 -0.06517 -0.05350 -2.18401 D13 -3.06113 -0.00122 -0.02890 0.04039 0.01168 -3.04945 D14 0.96598 0.00722 0.02507 -0.01018 0.01552 0.98150 D15 -1.05360 -0.00584 0.00621 -0.03944 -0.03406 -1.08766 D16 -0.01845 -0.00015 0.00659 -0.04050 -0.03434 -0.05279 D17 3.12308 -0.00014 0.00662 -0.04049 -0.03429 3.08879 D18 -3.12815 -0.00003 -0.00480 0.02434 0.01997 -3.10818 D19 0.01338 -0.00002 -0.00477 0.02436 0.02002 0.03340 D20 3.14138 0.00000 0.00008 -0.00019 -0.00012 3.14126 D21 -0.00052 0.00006 0.00018 0.00027 0.00044 -0.00008 D22 -0.00015 0.00000 0.00004 -0.00021 -0.00017 -0.00032 D23 3.14113 0.00005 0.00015 0.00025 0.00039 3.14153 D24 -3.14146 -0.00002 -0.00004 -0.00019 -0.00023 3.14149 D25 -0.00068 -0.00003 0.00025 -0.00139 -0.00115 -0.00183 D26 0.00008 -0.00002 -0.00002 -0.00017 -0.00019 -0.00012 D27 3.14086 -0.00003 0.00027 -0.00138 -0.00111 3.13975 D28 0.00015 0.00002 -0.00005 0.00044 0.00039 0.00054 D29 3.14147 0.00002 0.00004 0.00022 0.00027 -3.14145 D30 -3.14114 -0.00003 -0.00015 0.00000 -0.00016 -3.14130 D31 0.00018 -0.00003 -0.00006 -0.00022 -0.00028 -0.00011 D32 -0.00008 -0.00001 0.00003 -0.00027 -0.00024 -0.00032 D33 3.14153 0.00000 0.00002 -0.00010 -0.00008 3.14145 D34 -3.14139 -0.00002 -0.00006 -0.00005 -0.00011 -3.14151 D35 0.00021 -0.00001 -0.00007 0.00012 0.00004 0.00025 D36 0.00001 -0.00001 -0.00001 -0.00012 -0.00012 -0.00011 D37 -3.14134 0.00000 -0.00010 0.00039 0.00029 -3.14105 D38 3.14159 -0.00002 0.00001 -0.00029 -0.00028 3.14131 D39 0.00024 0.00000 -0.00009 0.00022 0.00013 0.00037 D40 -0.00001 0.00002 0.00000 0.00034 0.00034 0.00033 D41 -3.14079 0.00003 -0.00029 0.00155 0.00125 -3.13953 D42 3.14134 0.00001 0.00009 -0.00016 -0.00007 3.14127 D43 0.00056 0.00002 -0.00020 0.00105 0.00084 0.00140 D44 3.13366 -0.00046 0.00285 -0.01675 -0.01405 3.11962 D45 -0.01473 -0.00137 0.00534 -0.04051 -0.03538 -0.05012 D46 0.00012 -0.00079 0.00001 -0.01309 -0.01303 -0.01291 D47 3.13491 -0.00170 0.00250 -0.03685 -0.03437 3.10054 D48 -3.13108 0.00048 -0.00385 0.02255 0.01857 -3.11252 D49 0.01108 0.00045 -0.00398 0.02241 0.01835 0.02943 D50 0.00141 0.00101 -0.00060 0.01845 0.01786 0.01928 D51 -3.13960 0.00098 -0.00072 0.01831 0.01764 -3.12196 D52 -0.00099 0.00011 0.00036 0.00066 0.00095 -0.00004 D53 3.13881 -0.00013 0.00100 -0.00571 -0.00473 3.13408 D54 -3.13587 0.00098 -0.00209 0.02403 0.02179 -3.11407 D55 0.00394 0.00075 -0.00145 0.01766 0.01611 0.02005 D56 0.00032 0.00038 -0.00014 0.00667 0.00648 0.00680 D57 3.14084 -0.00006 0.00026 -0.00196 -0.00169 3.13914 D58 -3.13949 0.00062 -0.00079 0.01306 0.01219 -3.12729 D59 0.00104 0.00018 -0.00038 0.00444 0.00402 0.00505 D60 0.00122 -0.00016 -0.00044 -0.00120 -0.00161 -0.00038 D61 3.14150 -0.00040 0.00005 -0.00658 -0.00650 3.13499 D62 -3.13930 0.00028 -0.00085 0.00744 0.00658 -3.13272 D63 0.00098 0.00004 -0.00036 0.00206 0.00168 0.00266 D64 -0.00212 -0.00055 0.00083 -0.01171 -0.01085 -0.01297 D65 3.13892 -0.00052 0.00095 -0.01158 -0.01064 3.12827 D66 3.14079 -0.00032 0.00034 -0.00635 -0.00599 3.13481 D67 -0.00136 -0.00029 0.00045 -0.00622 -0.00578 -0.00714 Item Value Threshold Converged? Maximum Force 0.068286 0.000450 NO RMS Force 0.011306 0.000300 NO Maximum Displacement 0.561216 0.001800 NO RMS Displacement 0.145412 0.001200 NO Predicted change in Energy=-1.871825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069170 -0.129795 -0.108893 2 6 0 0.264419 -0.030635 1.414856 3 6 0 1.550207 0.004006 2.241401 4 6 0 2.857635 -0.108405 1.763190 5 6 0 3.941410 -0.059681 2.630723 6 6 0 3.747824 0.101202 3.992017 7 6 0 2.456518 0.214622 4.488053 8 6 0 1.375186 0.166802 3.624938 9 1 0 0.384267 0.257298 4.019249 10 1 0 2.290621 0.340616 5.543827 11 1 0 4.592009 0.138070 4.659285 12 1 0 4.938024 -0.148802 2.234413 13 1 0 3.047516 -0.233831 0.719904 14 8 0 -0.791892 0.116396 1.984082 15 6 0 -0.739993 -1.368678 -0.539719 16 6 0 -1.190676 -1.410581 -1.860264 17 6 0 -1.903626 -2.494905 -2.346697 18 6 0 -2.182583 -3.569175 -1.513976 19 6 0 -1.748208 -3.537396 -0.198260 20 6 0 -1.040118 -2.445217 0.288634 21 1 0 -0.729867 -2.447964 1.314816 22 1 0 -1.963859 -4.362096 0.458851 23 1 0 -2.737706 -4.413671 -1.884206 24 1 0 -2.244843 -2.497218 -3.367569 25 1 0 -1.011591 -0.579423 -2.523500 26 8 0 1.281233 -0.028148 -0.841114 27 1 0 1.084858 -0.014119 -1.776238 28 1 0 -0.524857 0.752083 -0.319634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539404 0.000000 3 C 2.781232 1.528930 0.000000 4 C 3.358674 2.617662 1.396671 0.000000 5 C 4.743907 3.872911 2.423526 1.389084 0.000000 6 C 5.513920 4.335118 2.811338 2.409158 1.384370 7 C 5.191335 3.782854 2.431708 2.773106 2.393704 8 C 3.966754 2.481380 1.404033 2.395725 2.761388 9 H 4.158206 2.623000 2.141102 3.367653 3.831676 10 H 6.091746 4.614296 3.401108 3.849200 3.372168 11 H 6.577488 5.411361 3.888020 3.384697 2.139498 12 H 5.403442 4.746391 3.391269 2.133472 1.076217 13 H 3.093263 2.875740 2.147895 1.067816 2.116743 14 O 2.276528 1.208896 2.358871 3.663110 4.780511 15 C 1.541164 2.572852 3.855374 4.453606 5.803508 16 C 2.508969 3.840307 5.131973 5.586940 6.952136 17 C 3.807024 4.992226 6.262920 6.727270 8.054158 18 C 4.344420 5.204530 6.387817 6.936897 8.185253 19 C 3.862977 4.353181 5.419688 6.067871 7.243576 20 C 2.598023 2.966546 4.064699 4.777812 5.999315 21 H 2.835368 2.615739 3.474112 4.306361 5.408912 22 H 4.729473 4.963942 5.881241 6.560640 7.622336 23 H 5.420506 6.253605 7.410986 7.946487 9.162554 24 H 4.645247 5.937341 7.219354 7.620131 8.954932 25 H 2.683382 4.176125 5.441276 5.793832 7.167173 26 O 1.419710 2.474534 3.094395 3.045306 4.373921 27 H 1.955772 3.294917 4.044539 3.959694 5.251977 28 H 1.083969 2.060111 3.380001 4.064461 5.413973 6 7 8 9 10 6 C 0.000000 7 C 1.387943 0.000000 8 C 2.401762 1.384389 0.000000 9 H 3.367287 2.125046 1.070323 0.000000 10 H 2.142165 1.076130 2.133159 2.442430 0.000000 11 H 1.076687 2.143713 3.379150 4.257811 2.473828 12 H 2.137346 3.371771 3.837575 4.907877 4.266203 13 H 3.362945 3.840486 3.375858 4.268463 4.916615 14 O 4.963975 4.102643 2.718671 2.354805 4.714228 15 C 6.545050 6.164658 4.916915 4.969099 7.008270 16 C 7.805348 7.499629 6.257733 6.311175 8.366999 17 C 8.880200 8.547877 7.314076 7.303037 9.375087 18 C 8.885795 8.477188 7.281736 7.200499 9.225432 19 C 7.810517 7.329317 6.171994 6.060903 8.020142 20 C 6.566862 6.077526 4.877218 4.821820 6.817019 21 H 5.806493 5.226074 4.074912 3.984181 5.897802 22 H 8.063970 7.531305 6.456334 6.287204 8.128535 23 H 9.847648 9.434339 8.261191 8.149568 10.151995 24 H 9.840089 9.548176 8.312446 8.310515 10.394071 25 H 8.097361 7.862580 6.637533 6.742113 8.765435 26 O 5.427703 5.462623 4.471292 4.950672 6.474745 27 H 6.354325 6.416784 5.411998 5.843985 7.427183 28 H 6.104898 5.682544 4.417280 4.460630 6.517392 11 12 13 14 15 11 H 0.000000 12 H 2.466176 0.000000 13 H 4.247645 2.423837 0.000000 14 O 6.011952 5.741509 4.057321 0.000000 15 C 7.598039 6.436131 4.149670 2.928773 0.000000 16 C 8.851118 7.477929 5.099439 4.155681 1.395961 17 C 9.910077 8.561480 6.247424 5.177886 2.426437 18 C 9.886755 8.743707 6.593078 5.268194 2.805785 19 C 8.792221 7.880747 5.895383 4.362036 2.415871 20 C 7.582666 6.693113 4.667438 3.081886 1.391108 21 H 6.796721 6.185208 4.418702 2.650983 2.145754 22 H 8.993028 8.278917 6.498047 4.874088 3.384604 23 H 10.828682 9.698916 7.597451 6.266687 3.882072 24 H 10.868196 9.406957 7.059705 6.130434 3.396308 25 H 9.138246 7.630275 5.207251 4.566260 2.152225 26 O 6.422092 4.779702 2.366187 3.507203 2.444016 27 H 7.330705 5.563304 3.182927 4.204668 2.587256 28 H 7.165820 6.097362 3.848963 2.404686 2.142976 16 17 18 19 20 16 C 0.000000 17 C 1.385884 0.000000 18 C 2.400692 1.387551 0.000000 19 C 2.756164 2.393058 1.385929 0.000000 20 C 2.389749 2.773641 2.412034 1.389717 0.000000 21 H 3.371889 3.845333 3.371878 2.124448 1.072060 22 H 3.832434 3.370628 2.137431 1.076304 2.134642 23 H 3.378228 2.142720 1.076293 2.142284 3.387898 24 H 2.136356 1.076389 2.142143 3.372408 3.849921 25 H 1.078321 2.120390 3.365854 3.833921 3.374922 26 O 3.010003 4.300580 4.998963 4.680341 3.536556 27 H 2.671184 3.925654 4.835636 4.788503 3.832683 28 H 2.737511 4.068528 4.779935 4.462169 3.295180 21 22 23 24 25 21 H 0.000000 22 H 2.432964 0.000000 23 H 4.257836 2.468080 0.000000 24 H 4.921616 4.265937 2.473069 0.000000 25 H 4.278257 4.910178 4.253190 2.431316 0.000000 26 O 3.814193 5.568091 6.039265 4.991241 2.896786 27 H 4.332602 5.761529 5.829212 4.448036 2.296317 28 H 3.599132 5.369506 5.833490 4.775585 2.620467 26 27 28 26 O 0.000000 27 H 0.955623 0.000000 28 H 2.035353 2.302161 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669001 0.827433 0.819210 2 6 0 0.523536 -0.144285 0.877412 3 6 0 1.908913 -0.040317 0.239018 4 6 0 2.369068 0.972471 -0.605498 5 6 0 3.659830 0.942745 -1.117949 6 6 0 4.519874 -0.095003 -0.801904 7 6 0 4.082359 -1.111727 0.035496 8 6 0 2.796473 -1.083549 0.547587 9 1 0 2.471290 -1.872367 1.193816 10 1 0 4.739880 -1.924602 0.290357 11 1 0 5.519137 -0.112380 -1.202436 12 1 0 3.987777 1.736679 -1.766303 13 1 0 1.735376 1.789404 -0.872494 14 8 0 0.296770 -1.073674 1.616493 15 6 0 -1.939066 0.197159 0.215160 16 6 0 -3.133869 0.904933 0.357321 17 6 0 -4.322525 0.430971 -0.174779 18 6 0 -4.339871 -0.771850 -0.866313 19 6 0 -3.162460 -1.489064 -1.008109 20 6 0 -1.973603 -1.014850 -0.466765 21 1 0 -1.083704 -1.600983 -0.584403 22 1 0 -3.164641 -2.426357 -1.537173 23 1 0 -5.259702 -1.147229 -1.280327 24 1 0 -5.230307 0.994363 -0.043884 25 1 0 -3.156512 1.829568 0.911681 26 8 0 -0.360437 2.062789 0.191307 27 1 0 -1.112454 2.648398 0.260211 28 1 0 -0.854760 1.022182 1.869236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3529375 0.2669537 0.2525853 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6034839708 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.851596891 A.U. after 15 cycles Convg = 0.4328D-08 -V/T = 2.0016 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 0.012352155 -0.004618080 -0.008961239 2 6 -0.015142625 0.011207748 0.014183996 3 6 -0.003904940 -0.002403255 -0.001251329 4 6 -0.004097405 -0.000878466 -0.002727116 5 6 -0.001209316 0.000089454 0.000368997 6 6 -0.001256187 -0.000129166 -0.001999008 7 6 -0.001654850 -0.000160603 -0.002480910 8 6 0.001544080 -0.000266967 -0.002513339 9 1 -0.001895466 -0.000010789 -0.000889221 10 1 -0.000102677 -0.000100397 -0.000857042 11 1 -0.000773100 -0.000020057 -0.000559597 12 1 -0.000958396 0.000064718 0.000034190 13 1 -0.002230078 -0.000212710 -0.003872443 14 8 0.019622562 -0.005151904 -0.002960103 15 6 0.000421894 0.002474512 -0.000079946 16 6 -0.001331501 -0.001073702 0.001425042 17 6 0.001092381 0.000047253 0.002116440 18 6 0.001233344 0.001654840 0.001218201 19 6 -0.000157228 0.001387021 -0.001195320 20 6 0.002386684 -0.000107802 -0.003683288 21 1 -0.000001575 0.000571327 0.000692754 22 1 0.000221953 0.000718421 -0.000331494 23 1 0.000556433 0.000608052 0.000426781 24 1 0.000335526 0.000150809 0.000781709 25 1 0.000572639 0.000441421 0.000880129 26 8 -0.006045511 -0.002272069 0.002207913 27 1 0.002024208 -0.000959169 0.010249978 28 1 -0.001603005 -0.001050441 -0.000224734 ------------------------------------------------------------------- Cartesian Forces: Max 0.019622562 RMS 0.004282062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029864465 RMS 0.005053593 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.91D-02 DEPred=-1.87D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 4.12D-01 DXNew= 8.4853D-01 1.2366D+00 Trust test= 1.02D+00 RLast= 4.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00304 0.00369 Eigenvalues --- 0.01134 0.01272 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01789 0.04980 0.06333 Eigenvalues --- 0.08099 0.15926 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16040 0.16115 0.19794 0.21203 0.22000 Eigenvalues --- 0.22002 0.22006 0.22023 0.23535 0.23632 Eigenvalues --- 0.24653 0.25239 0.25860 0.27459 0.28414 Eigenvalues --- 0.30048 0.32096 0.34464 0.34748 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34825 0.35148 0.37752 0.38134 Eigenvalues --- 0.38339 0.38570 0.39969 0.41304 0.41717 Eigenvalues --- 0.41789 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.45212 0.52614 0.87044 RFO step: Lambda=-1.21300465D-02 EMin= 2.32416763D-03 Quartic linear search produced a step of 0.17540. Iteration 1 RMS(Cart)= 0.18419738 RMS(Int)= 0.00534194 Iteration 2 RMS(Cart)= 0.01872181 RMS(Int)= 0.00095406 Iteration 3 RMS(Cart)= 0.00009635 RMS(Int)= 0.00095293 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00095293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90905 -0.00687 -0.00238 -0.01030 -0.01267 2.89638 R2 2.91238 -0.00895 -0.00233 -0.04338 -0.04570 2.86667 R3 2.68286 -0.01009 0.00512 -0.04433 -0.03921 2.64365 R4 2.04840 0.00007 0.00089 0.00111 0.00200 2.05041 R5 2.88926 -0.02305 0.00328 -0.07238 -0.06910 2.82016 R6 2.28448 -0.01917 0.00866 -0.02426 -0.01559 2.26889 R7 2.63933 -0.00737 0.00178 -0.01535 -0.01354 2.62578 R8 2.65324 -0.00808 0.00458 -0.01592 -0.01131 2.64193 R9 2.62499 -0.00362 0.00359 -0.00616 -0.00257 2.62242 R10 2.01788 0.00341 0.00359 0.00500 0.00858 2.02646 R11 2.61608 -0.00061 0.00388 -0.00229 0.00156 2.61764 R12 2.03376 -0.00091 0.00097 -0.00307 -0.00210 2.03166 R13 2.62283 0.00063 0.00419 0.00189 0.00605 2.62888 R14 2.03464 -0.00095 0.00090 -0.00324 -0.00234 2.03230 R15 2.61612 -0.00447 0.00461 -0.01110 -0.00648 2.60963 R16 2.03359 -0.00084 0.00098 -0.00287 -0.00188 2.03171 R17 2.02262 0.00143 0.00021 0.00367 0.00388 2.02650 R18 2.63798 -0.00445 0.00366 -0.01033 -0.00664 2.63134 R19 2.62881 -0.00442 0.00124 -0.01502 -0.01375 2.61506 R20 2.61894 -0.00313 0.00410 -0.00662 -0.00252 2.61642 R21 2.03773 -0.00011 0.00092 -0.00010 0.00082 2.03855 R22 2.62209 -0.00194 0.00490 -0.00116 0.00373 2.62582 R23 2.03408 -0.00085 0.00094 -0.00299 -0.00205 2.03203 R24 2.61903 -0.00287 0.00452 -0.00494 -0.00044 2.61859 R25 2.03390 -0.00091 0.00091 -0.00328 -0.00238 2.03152 R26 2.62618 -0.00320 0.00353 -0.00733 -0.00380 2.62238 R27 2.03392 -0.00080 0.00101 -0.00273 -0.00172 2.03220 R28 2.02590 0.00066 0.00313 0.00569 0.00882 2.03472 R29 1.80587 -0.01046 0.00705 -0.02769 -0.02064 1.78523 A1 1.97695 0.00318 -0.00667 -0.01768 -0.02437 1.95257 A2 1.97971 -0.00963 -0.00643 -0.02611 -0.03226 1.94745 A3 1.78190 0.00221 -0.00522 0.00484 -0.00030 1.78160 A4 1.94080 0.00266 0.01578 0.01039 0.02533 1.96613 A5 1.88801 -0.00140 -0.00105 0.00020 -0.00181 1.88620 A6 1.88529 0.00333 0.00297 0.03218 0.03464 1.91993 A7 2.26950 -0.02986 -0.01948 -0.07347 -0.09921 2.17030 A8 1.94237 0.02241 0.00474 0.06997 0.06830 2.01067 A9 2.06863 0.00755 0.01433 0.01794 0.02614 2.09476 A10 2.21469 -0.01553 -0.01414 -0.03320 -0.04738 2.16731 A11 2.01585 0.00625 0.01360 0.00625 0.01981 2.03566 A12 2.05264 0.00928 0.00055 0.02695 0.02756 2.08020 A13 2.11028 -0.00371 0.00115 -0.01306 -0.01189 2.09839 A14 2.10649 -0.00106 -0.00244 -0.00542 -0.00787 2.09862 A15 2.06641 0.00477 0.00129 0.01848 0.01976 2.08616 A16 2.10494 -0.00192 -0.00078 -0.00471 -0.00553 2.09941 A17 2.08244 0.00063 -0.00003 -0.00076 -0.00077 2.08167 A18 2.09581 0.00129 0.00081 0.00548 0.00630 2.10211 A19 2.08407 0.00168 -0.00012 0.00714 0.00696 2.09102 A20 2.09873 -0.00080 -0.00021 -0.00321 -0.00340 2.09534 A21 2.10039 -0.00088 0.00033 -0.00392 -0.00356 2.09683 A22 2.09562 -0.00080 0.00066 -0.00200 -0.00136 2.09426 A23 2.09858 0.00064 -0.00019 0.00314 0.00296 2.10155 A24 2.08898 0.00016 -0.00048 -0.00113 -0.00160 2.08738 A25 2.11882 -0.00453 -0.00146 -0.01431 -0.01574 2.10308 A26 2.08087 0.00072 0.00183 -0.00269 -0.00088 2.07999 A27 2.08350 0.00382 -0.00037 0.01700 0.01661 2.10011 A28 2.04663 0.00034 0.00539 0.00753 0.01278 2.05941 A29 2.17596 -0.00237 -0.00697 -0.01831 -0.02540 2.15057 A30 2.06055 0.00203 0.00158 0.01056 0.01209 2.07264 A31 2.11952 -0.00112 -0.00110 -0.00658 -0.00764 2.11188 A32 2.10027 -0.00059 0.00178 -0.00239 -0.00065 2.09962 A33 2.06306 0.00172 -0.00074 0.00903 0.00826 2.07132 A34 2.09270 -0.00017 -0.00010 -0.00068 -0.00079 2.09192 A35 2.09168 -0.00008 -0.00028 -0.00169 -0.00197 2.08971 A36 2.09878 0.00025 0.00038 0.00236 0.00273 2.10150 A37 2.08171 0.00033 -0.00010 0.00187 0.00174 2.08344 A38 2.09987 -0.00001 0.00018 0.00040 0.00060 2.10047 A39 2.10157 -0.00032 -0.00009 -0.00226 -0.00234 2.09923 A40 2.10635 -0.00060 -0.00044 -0.00292 -0.00338 2.10298 A41 2.09350 0.00050 0.00068 0.00407 0.00476 2.09826 A42 2.08331 0.00010 -0.00025 -0.00112 -0.00137 2.08195 A43 2.10539 -0.00046 0.00013 -0.00208 -0.00195 2.10344 A44 2.10543 -0.00020 -0.00148 -0.00344 -0.00496 2.10047 A45 2.07237 0.00066 0.00135 0.00551 0.00681 2.07918 A46 1.90742 -0.00033 0.00680 0.00618 0.01299 1.92041 D1 2.10272 -0.00265 -0.00182 -0.15735 -0.15946 1.94326 D2 -1.12015 -0.00031 -0.01064 0.06305 0.05322 -1.06693 D3 -0.13094 -0.00069 -0.01244 -0.13320 -0.14646 -0.27741 D4 2.92938 0.00165 -0.02126 0.08720 0.06621 2.99559 D5 -2.15472 -0.00158 -0.00965 -0.16223 -0.17242 -2.32714 D6 0.90560 0.00075 -0.01847 0.05817 0.04026 0.94586 D7 2.92927 0.00328 -0.02015 -0.04661 -0.06660 2.86267 D8 -0.22205 0.00282 -0.02029 -0.07350 -0.09346 -0.31551 D9 -1.10021 -0.00500 -0.02072 -0.08866 -0.10973 -1.20994 D10 2.03165 -0.00546 -0.02086 -0.11554 -0.13659 1.89506 D11 0.96731 -0.00024 -0.00924 -0.04318 -0.05248 0.91483 D12 -2.18401 -0.00071 -0.00938 -0.07006 -0.07934 -2.26335 D13 -3.04945 -0.00080 0.00205 -0.05469 -0.05258 -3.10203 D14 0.98150 0.00067 0.00272 -0.01709 -0.01365 0.96785 D15 -1.08766 -0.00122 -0.00597 -0.04328 -0.05004 -1.13770 D16 -0.05279 0.00104 -0.00602 0.08439 0.07727 0.02448 D17 3.08879 0.00115 -0.00601 0.09016 0.08298 -3.11142 D18 -3.10818 -0.00184 0.00350 -0.15095 -0.14628 3.02872 D19 0.03340 -0.00173 0.00351 -0.14518 -0.14058 -0.10718 D20 3.14126 0.00002 -0.00002 0.00132 0.00123 -3.14070 D21 -0.00008 0.00011 0.00008 0.00561 0.00559 0.00552 D22 -0.00032 -0.00009 -0.00003 -0.00456 -0.00462 -0.00493 D23 3.14153 0.00000 0.00007 -0.00027 -0.00025 3.14128 D24 3.14149 -0.00001 -0.00004 -0.00088 -0.00107 3.14042 D25 -0.00183 -0.00004 -0.00020 -0.00270 -0.00301 -0.00484 D26 -0.00012 0.00009 -0.00003 0.00433 0.00433 0.00422 D27 3.13975 0.00005 -0.00019 0.00251 0.00239 -3.14104 D28 0.00054 0.00004 0.00007 0.00202 0.00204 0.00258 D29 -3.14145 0.00006 0.00005 0.00265 0.00269 -3.13876 D30 -3.14130 -0.00006 -0.00003 -0.00218 -0.00230 3.13959 D31 -0.00011 -0.00004 -0.00005 -0.00155 -0.00165 -0.00176 D32 -0.00032 0.00002 -0.00004 0.00093 0.00088 0.00056 D33 3.14145 0.00001 -0.00001 0.00016 0.00016 -3.14158 D34 -3.14151 0.00000 -0.00002 0.00029 0.00023 -3.14128 D35 0.00025 -0.00001 0.00001 -0.00048 -0.00049 -0.00024 D36 -0.00011 -0.00002 -0.00002 -0.00118 -0.00117 -0.00129 D37 -3.14105 -0.00003 0.00005 -0.00125 -0.00119 3.14095 D38 3.14131 -0.00001 -0.00005 -0.00040 -0.00045 3.14085 D39 0.00037 -0.00001 0.00002 -0.00048 -0.00047 -0.00009 D40 0.00033 -0.00003 0.00006 -0.00152 -0.00146 -0.00112 D41 -3.13953 0.00001 0.00022 0.00032 0.00052 -3.13901 D42 3.14127 -0.00003 -0.00001 -0.00144 -0.00144 3.13983 D43 0.00140 0.00001 0.00015 0.00040 0.00054 0.00194 D44 3.11962 -0.00041 -0.00246 -0.02250 -0.02534 3.09428 D45 -0.05012 -0.00024 -0.00621 -0.02002 -0.02655 -0.07667 D46 -0.01291 0.00005 -0.00229 0.00272 0.00051 -0.01240 D47 3.10054 0.00022 -0.00603 0.00520 -0.00071 3.09984 D48 -3.11252 0.00023 0.00326 0.01617 0.01921 -3.09330 D49 0.02943 0.00055 0.00322 0.03099 0.03401 0.06344 D50 0.01928 -0.00025 0.00313 -0.01093 -0.00784 0.01144 D51 -3.12196 0.00007 0.00309 0.00389 0.00696 -3.11500 D52 -0.00004 0.00010 0.00017 0.00419 0.00428 0.00424 D53 3.13408 0.00005 -0.00083 0.00112 0.00029 3.13437 D54 -3.11407 -0.00002 0.00382 0.00193 0.00561 -3.10846 D55 0.02005 -0.00007 0.00283 -0.00114 0.00161 0.02166 D56 0.00680 -0.00008 0.00114 -0.00298 -0.00183 0.00497 D57 3.13914 -0.00004 -0.00030 -0.00218 -0.00246 3.13668 D58 -3.12729 -0.00003 0.00214 0.00011 0.00221 -3.12508 D59 0.00505 0.00001 0.00070 0.00092 0.00158 0.00664 D60 -0.00038 -0.00012 -0.00028 -0.00525 -0.00551 -0.00590 D61 3.13499 0.00001 -0.00114 -0.00018 -0.00135 3.13364 D62 -3.13272 -0.00016 0.00115 -0.00607 -0.00490 -3.13762 D63 0.00266 -0.00003 0.00029 -0.00100 -0.00074 0.00192 D64 -0.01297 0.00030 -0.00190 0.01249 0.01055 -0.00241 D65 3.12827 -0.00001 -0.00187 -0.00205 -0.00406 3.12421 D66 3.13481 0.00018 -0.00105 0.00743 0.00641 3.14121 D67 -0.00714 -0.00013 -0.00101 -0.00711 -0.00821 -0.01535 Item Value Threshold Converged? Maximum Force 0.029864 0.000450 NO RMS Force 0.005054 0.000300 NO Maximum Displacement 0.619295 0.001800 NO RMS Displacement 0.195838 0.001200 NO Predicted change in Energy=-7.567835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049384 0.004080 -0.107467 2 6 0 0.131146 0.164889 1.414577 3 6 0 1.391580 0.056614 2.206238 4 6 0 2.644252 -0.175414 1.651529 5 6 0 3.764040 -0.262336 2.466571 6 6 0 3.641679 -0.121624 3.839156 7 6 0 2.390215 0.107128 4.402002 8 6 0 1.274814 0.194802 3.592532 9 1 0 0.307874 0.373356 4.020473 10 1 0 2.284006 0.217238 5.466195 11 1 0 4.511993 -0.189647 4.467262 12 1 0 4.726171 -0.439665 2.020800 13 1 0 2.753236 -0.284365 0.590302 14 8 0 -0.926067 0.250672 1.977148 15 6 0 -0.688983 -1.260567 -0.503326 16 6 0 -1.136083 -1.372260 -1.817302 17 6 0 -1.767498 -2.522012 -2.260438 18 6 0 -1.966313 -3.583070 -1.385564 19 6 0 -1.533070 -3.472857 -0.073960 20 6 0 -0.899907 -2.318210 0.363789 21 1 0 -0.586689 -2.249754 1.391675 22 1 0 -1.686464 -4.282805 0.616640 23 1 0 -2.459695 -4.477718 -1.720050 24 1 0 -2.110561 -2.583731 -3.277677 25 1 0 -1.019309 -0.548391 -2.503824 26 8 0 1.311340 0.100142 -0.703562 27 1 0 1.231670 0.032883 -1.642493 28 1 0 -0.561682 0.853976 -0.393059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532697 0.000000 3 C 2.675346 1.492362 0.000000 4 C 3.140004 2.547088 1.389505 0.000000 5 C 4.527176 3.806197 2.407918 1.387723 0.000000 6 C 5.338185 4.276041 2.785882 2.404884 1.385194 7 C 5.081871 3.745856 2.412717 2.776592 2.402039 8 C 3.902312 2.460154 1.398049 2.404144 2.770019 9 H 4.152477 2.620189 2.136866 3.372196 3.842369 10 H 6.008717 4.588372 3.383718 3.851704 3.379088 11 H 6.393791 5.351300 3.861328 3.378907 2.137167 12 H 5.157400 4.674104 3.376415 2.130863 1.075107 13 H 2.807294 2.785070 2.140473 1.072358 2.131337 14 O 2.314720 1.200643 2.337013 3.610368 4.743397 15 C 1.516978 2.526438 3.661345 4.114780 5.444830 16 C 2.494631 3.796543 4.961818 5.268412 6.602629 17 C 3.783845 4.932546 6.048163 6.346144 7.618967 18 C 4.308621 5.127116 6.117499 6.487940 7.661800 19 C 3.820258 4.268319 5.119574 5.594681 6.694857 20 C 2.552698 2.886695 3.779593 4.337155 5.513685 21 H 2.780608 2.519188 3.145853 3.848296 4.902456 22 H 4.681334 4.870564 5.552633 6.057784 7.020998 23 H 5.383532 6.171883 7.127988 7.478478 8.604192 24 H 4.627350 5.881956 7.022089 7.259842 8.537927 25 H 2.681391 4.145622 5.325702 5.552275 6.904135 26 O 1.398960 2.425605 2.911231 2.720118 4.024534 27 H 1.937766 3.251808 3.852125 3.590175 4.835748 28 H 1.085029 2.054847 3.347740 3.939289 5.304292 6 7 8 9 10 6 C 0.000000 7 C 1.391146 0.000000 8 C 2.400625 1.380959 0.000000 9 H 3.375225 2.133679 1.072376 0.000000 10 H 2.146010 1.075134 2.128283 2.453484 0.000000 11 H 1.075449 2.143427 3.375245 4.265116 2.475348 12 H 2.140956 3.380207 3.845095 4.917423 4.273926 13 H 3.372073 3.848910 3.380638 4.263622 4.924035 14 O 4.946715 4.110748 2.730653 2.390155 4.741217 15 C 6.237707 5.950991 4.769764 4.912045 6.830649 16 C 7.509103 7.300897 6.126533 6.261933 8.202003 17 C 8.498595 8.281730 7.134002 7.220814 9.144344 18 C 8.410048 8.129749 7.039791 7.074636 8.913707 19 C 7.302141 6.945695 5.897380 5.911582 7.673342 20 C 6.126106 5.745810 4.633511 4.698362 6.526895 21 H 5.328996 4.845504 3.779526 3.819885 5.561354 22 H 7.489269 7.086592 6.137920 6.102728 7.715776 23 H 9.333119 9.056597 8.000158 8.009117 9.807519 24 H 9.476263 9.299202 8.147440 8.237486 10.179044 25 H 7.882915 7.729488 6.555981 6.721420 8.661367 26 O 5.110377 5.218314 4.297292 4.837158 6.247055 27 H 5.990033 6.154970 5.237706 5.747913 7.188522 28 H 6.044145 5.680148 4.437585 4.523980 6.544787 11 12 13 14 15 11 H 0.000000 12 H 2.468513 0.000000 13 H 4.258289 2.441909 0.000000 14 O 5.997254 5.694407 3.968233 0.000000 15 C 7.273498 6.030671 3.741372 2.914241 0.000000 16 C 8.532004 7.068719 4.701795 4.132295 1.392446 17 C 9.493887 8.051888 5.794033 5.133508 2.416997 18 C 9.366929 8.140864 6.087664 5.204567 2.793553 19 C 8.242873 7.264046 5.383321 4.294200 2.406463 20 C 7.117439 6.158521 4.187277 3.033605 1.383831 21 H 6.300780 5.647893 3.957278 2.590383 2.140090 22 H 8.366726 7.606792 5.974877 4.793912 3.373903 23 H 10.260352 9.051879 7.077894 6.195075 3.868578 24 H 10.467757 8.911329 6.626075 6.086875 3.386542 25 H 8.906180 7.314000 4.886248 4.552615 2.149023 26 O 6.088151 4.401661 1.975093 3.494975 2.427533 27 H 6.938238 5.084738 2.720511 4.219604 2.580625 28 H 7.103102 5.954966 3.640261 2.472778 2.121239 16 17 18 19 20 16 C 0.000000 17 C 1.384551 0.000000 18 C 2.400700 1.389523 0.000000 19 C 2.758505 2.395777 1.385696 0.000000 20 C 2.389091 2.771428 2.407764 1.387706 0.000000 21 H 3.371848 3.847903 3.375523 2.130658 1.076727 22 H 3.833832 3.374098 2.139338 1.075395 2.131253 23 H 3.377170 2.143815 1.075035 2.139625 3.382129 24 H 2.133064 1.075303 2.144662 3.374588 3.846616 25 H 1.078753 2.124665 3.369955 3.836755 3.371901 26 O 3.065659 4.333450 4.977367 4.610139 3.446342 27 H 2.758848 3.988026 4.834070 4.732261 3.754521 28 H 2.704539 4.042077 4.758721 4.445998 3.278716 21 22 23 24 25 21 H 0.000000 22 H 2.437926 0.000000 23 H 4.260846 2.469008 0.000000 24 H 4.923065 4.269943 2.476950 0.000000 25 H 4.272787 4.912051 4.257772 2.435629 0.000000 26 O 3.676212 5.471744 6.017537 5.053578 3.015537 27 H 4.209873 5.678411 5.829041 4.548737 2.479250 28 H 3.580368 5.354544 5.812944 4.747407 2.575147 26 27 28 26 O 0.000000 27 H 0.944702 0.000000 28 H 2.042765 2.334822 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641253 0.897785 0.884736 2 6 0 0.517820 -0.083866 1.089846 3 6 0 1.805081 -0.036105 0.336307 4 6 0 2.114067 0.922449 -0.620995 5 6 0 3.338091 0.888519 -1.273979 6 6 0 4.259970 -0.102410 -0.979089 7 6 0 3.956110 -1.067657 -0.024493 8 6 0 2.738929 -1.035084 0.627010 9 1 0 2.500052 -1.775068 1.365489 10 1 0 4.664200 -1.841490 0.211523 11 1 0 5.207435 -0.125130 -1.487404 12 1 0 3.562163 1.639357 -2.010110 13 1 0 1.410177 1.696133 -0.857438 14 8 0 0.280851 -1.010197 1.816001 15 6 0 -1.845936 0.225909 0.253433 16 6 0 -3.070198 0.886328 0.316160 17 6 0 -4.197995 0.356578 -0.287514 18 6 0 -4.116370 -0.854474 -0.963876 19 6 0 -2.902899 -1.521178 -1.019980 20 6 0 -1.775893 -0.984428 -0.413775 21 1 0 -0.847959 -1.528859 -0.457072 22 1 0 -2.825922 -2.462899 -1.533509 23 1 0 -4.988104 -1.275220 -1.431588 24 1 0 -5.134606 0.880565 -0.220634 25 1 0 -3.161893 1.811972 0.862496 26 8 0 -0.232135 2.038059 0.185103 27 1 0 -0.953343 2.642474 0.101412 28 1 0 -0.899077 1.161077 1.905271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2675916 0.2891392 0.2782630 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.1847167418 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.854037721 A.U. after 15 cycles Convg = 0.9239D-08 -V/T = 2.0011 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 -0.004308741 0.011128844 0.007716271 2 6 -0.007280901 -0.018581296 0.005134236 3 6 0.000839698 0.005599067 0.000897213 4 6 0.007088327 -0.001420526 -0.001768286 5 6 -0.001486949 -0.000329075 0.003297479 6 6 -0.001591443 0.000066387 -0.002294166 7 6 -0.000203544 -0.000346444 -0.000909632 8 6 0.002929637 0.000361107 0.000251480 9 1 -0.000281407 -0.000030499 -0.000556625 10 1 0.000763942 -0.000112048 0.000130207 11 1 -0.000043616 0.000143124 0.000337278 12 1 0.000341854 -0.000124117 0.000715980 13 1 0.001282893 0.000068132 0.007718764 14 8 0.005020508 0.009287322 -0.003168513 15 6 0.000793556 -0.001512571 -0.004127603 16 6 -0.002134949 -0.001506374 -0.000437025 17 6 0.000178979 -0.001235482 0.002543407 18 6 0.001430159 0.002968237 0.000323060 19 6 -0.000204002 0.000364366 -0.001422226 20 6 0.000760739 -0.004769182 0.002527079 21 1 -0.001022518 -0.001396556 -0.003287771 22 1 -0.000285897 -0.000151818 -0.000431068 23 1 -0.000026504 -0.000000008 -0.000171594 24 1 -0.000148798 -0.000425765 0.000070372 25 1 0.000873243 0.000072200 0.000960283 26 8 -0.001983335 0.002006897 -0.006342709 27 1 -0.001475236 -0.000735776 -0.003035479 28 1 0.000174308 0.000611855 -0.004670412 ------------------------------------------------------------------- Cartesian Forces: Max 0.018581296 RMS 0.003629158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026828713 RMS 0.004459693 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.44D-03 DEPred=-7.57D-03 R= 3.23D-01 Trust test= 3.23D-01 RLast= 4.86D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00238 0.00246 0.00364 0.00466 Eigenvalues --- 0.01147 0.01285 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01770 0.01788 0.05280 0.06545 Eigenvalues --- 0.07951 0.15947 0.15993 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16044 0.16109 0.19654 0.21331 0.21999 Eigenvalues --- 0.22001 0.22007 0.22024 0.23572 0.23688 Eigenvalues --- 0.24734 0.25382 0.26384 0.28242 0.28615 Eigenvalues --- 0.31462 0.33187 0.34478 0.34749 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35023 0.35314 0.37932 0.38180 Eigenvalues --- 0.38398 0.39469 0.40109 0.41586 0.41730 Eigenvalues --- 0.41788 0.41790 0.41790 0.41790 0.41851 Eigenvalues --- 0.50247 0.60087 0.82408 RFO step: Lambda=-6.89749685D-03 EMin= 2.21534687D-03 Quartic linear search produced a step of -0.37073. Iteration 1 RMS(Cart)= 0.23227392 RMS(Int)= 0.01905017 Iteration 2 RMS(Cart)= 0.05286961 RMS(Int)= 0.00073323 Iteration 3 RMS(Cart)= 0.00137902 RMS(Int)= 0.00029751 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00029751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89638 0.00954 0.00470 0.00740 0.01210 2.90848 R2 2.86667 0.00713 0.01694 -0.01475 0.00219 2.86887 R3 2.64365 0.00096 0.01454 -0.01350 0.00104 2.64469 R4 2.05041 0.00161 -0.00074 0.00427 0.00353 2.05394 R5 2.82016 0.01201 0.02562 -0.02723 -0.00161 2.81855 R6 2.26889 -0.00524 0.00578 -0.01187 -0.00609 2.26280 R7 2.62578 0.00603 0.00502 0.00111 0.00613 2.63192 R8 2.64193 0.00077 0.00419 -0.00714 -0.00295 2.63898 R9 2.62242 0.00074 0.00095 0.00183 0.00279 2.62521 R10 2.02646 -0.00752 -0.00318 -0.00323 -0.00641 2.02005 R11 2.61764 -0.00391 -0.00058 -0.00045 -0.00102 2.61661 R12 2.03166 0.00003 0.00078 0.00019 0.00097 2.03263 R13 2.62888 -0.00392 -0.00224 0.00159 -0.00066 2.62823 R14 2.03230 0.00015 0.00087 0.00019 0.00106 2.03336 R15 2.60963 -0.00175 0.00240 -0.00380 -0.00140 2.60824 R16 2.03171 0.00004 0.00070 0.00037 0.00107 2.03278 R17 2.02650 0.00003 -0.00144 0.00557 0.00413 2.03062 R18 2.63134 -0.00054 0.00246 -0.00321 -0.00074 2.63060 R19 2.61506 0.00428 0.00510 0.00138 0.00648 2.62154 R20 2.61642 -0.00128 0.00093 -0.00057 0.00036 2.61678 R21 2.03855 -0.00046 -0.00030 0.00102 0.00072 2.03927 R22 2.62582 -0.00364 -0.00138 -0.00078 -0.00216 2.62366 R23 2.03203 0.00001 0.00076 0.00020 0.00096 2.03298 R24 2.61859 -0.00261 0.00016 -0.00141 -0.00125 2.61733 R25 2.03152 0.00007 0.00088 0.00012 0.00100 2.03252 R26 2.62238 -0.00070 0.00141 -0.00056 0.00085 2.62323 R27 2.03220 -0.00012 0.00064 0.00018 0.00082 2.03302 R28 2.03472 -0.00352 -0.00327 0.00076 -0.00251 2.03221 R29 1.78523 0.00319 0.00765 -0.00019 0.00746 1.79269 A1 1.95257 0.00149 0.00904 -0.00776 0.00130 1.95388 A2 1.94745 0.01108 0.01196 0.00042 0.01223 1.95968 A3 1.78160 -0.00166 0.00011 0.02314 0.02310 1.80470 A4 1.96613 -0.00901 -0.00939 -0.01948 -0.02865 1.93749 A5 1.88620 0.00164 0.00067 0.00168 0.00236 1.88855 A6 1.91993 -0.00316 -0.01284 0.00664 -0.00641 1.91353 A7 2.17030 0.02683 0.03678 -0.02453 0.01134 2.18163 A8 2.01067 -0.01281 -0.02532 0.03973 0.01347 2.02414 A9 2.09476 -0.01318 -0.00969 -0.00696 -0.01754 2.07722 A10 2.16731 0.01999 0.01757 -0.00092 0.01655 2.18386 A11 2.03566 -0.01379 -0.00735 -0.01122 -0.01864 2.01702 A12 2.08020 -0.00620 -0.01022 0.01201 0.00173 2.08193 A13 2.09839 0.00028 0.00441 -0.00947 -0.00505 2.09334 A14 2.09862 0.00203 0.00292 -0.00051 0.00239 2.10101 A15 2.08616 -0.00230 -0.00732 0.01001 0.00266 2.08882 A16 2.09941 0.00173 0.00205 -0.00099 0.00108 2.10049 A17 2.08167 -0.00006 0.00029 0.00175 0.00202 2.08369 A18 2.10211 -0.00167 -0.00234 -0.00076 -0.00311 2.09900 A19 2.09102 -0.00006 -0.00258 0.00497 0.00240 2.09342 A20 2.09534 0.00035 0.00126 -0.00117 0.00008 2.09542 A21 2.09683 -0.00030 0.00132 -0.00380 -0.00249 2.09434 A22 2.09426 0.00002 0.00051 -0.00274 -0.00223 2.09203 A23 2.10155 -0.00080 -0.00110 -0.00040 -0.00150 2.10005 A24 2.08738 0.00079 0.00059 0.00314 0.00373 2.09111 A25 2.10308 0.00424 0.00583 -0.00380 0.00204 2.10512 A26 2.07999 -0.00275 0.00033 -0.00666 -0.00634 2.07365 A27 2.10011 -0.00149 -0.00616 0.01046 0.00430 2.10442 A28 2.05941 -0.00362 -0.00474 0.00079 -0.00400 2.05541 A29 2.15057 0.00626 0.00942 -0.00674 0.00260 2.15316 A30 2.07264 -0.00265 -0.00448 0.00481 0.00027 2.07291 A31 2.11188 0.00119 0.00283 -0.00377 -0.00093 2.11094 A32 2.09962 -0.00173 0.00024 -0.00769 -0.00746 2.09216 A33 2.07132 0.00055 -0.00306 0.01161 0.00854 2.07986 A34 2.09192 0.00055 0.00029 0.00021 0.00051 2.09243 A35 2.08971 0.00019 0.00073 0.00045 0.00118 2.09089 A36 2.10150 -0.00074 -0.00101 -0.00067 -0.00168 2.09982 A37 2.08344 0.00074 -0.00064 0.00332 0.00268 2.08612 A38 2.10047 -0.00053 -0.00022 -0.00118 -0.00140 2.09906 A39 2.09923 -0.00021 0.00087 -0.00211 -0.00125 2.09799 A40 2.10298 0.00027 0.00125 -0.00264 -0.00139 2.10158 A41 2.09826 -0.00066 -0.00176 0.00078 -0.00099 2.09727 A42 2.08195 0.00039 0.00051 0.00187 0.00238 2.08433 A43 2.10344 -0.00009 0.00072 -0.00181 -0.00108 2.10236 A44 2.10047 0.00115 0.00184 -0.00048 0.00137 2.10184 A45 2.07918 -0.00106 -0.00253 0.00216 -0.00036 2.07882 A46 1.92041 -0.00225 -0.00481 -0.00162 -0.00643 1.91397 D1 1.94326 -0.00096 0.05912 -0.21055 -0.15080 1.79246 D2 -1.06693 -0.00700 -0.01973 -0.28269 -0.30338 -1.37031 D3 -0.27741 0.00102 0.05430 -0.17850 -0.12318 -0.40059 D4 2.99559 -0.00502 -0.02455 -0.25063 -0.27576 2.71984 D5 -2.32714 0.00067 0.06392 -0.19930 -0.13463 -2.46177 D6 0.94586 -0.00537 -0.01493 -0.27143 -0.28721 0.65865 D7 2.86267 -0.00398 0.02469 -0.16215 -0.13754 2.72514 D8 -0.31551 -0.00451 0.03465 -0.19895 -0.16443 -0.47994 D9 -1.20994 0.00494 0.04068 -0.18374 -0.14295 -1.35289 D10 1.89506 0.00441 0.05064 -0.22054 -0.16984 1.72523 D11 0.91483 -0.00368 0.01946 -0.18672 -0.16722 0.74762 D12 -2.26335 -0.00421 0.02941 -0.22351 -0.19411 -2.45745 D13 -3.10203 0.00027 0.01949 -0.07795 -0.05847 3.12268 D14 0.96785 -0.00354 0.00506 -0.05210 -0.04712 0.92073 D15 -1.13770 0.00262 0.01855 -0.04584 -0.02720 -1.16490 D16 0.02448 -0.00498 -0.02865 -0.17805 -0.20553 -0.18104 D17 -3.11142 -0.00425 -0.03076 -0.15194 -0.18153 2.99024 D18 3.02872 0.00156 0.05423 -0.09946 -0.04640 2.98231 D19 -0.10718 0.00229 0.05212 -0.07336 -0.02241 -0.12959 D20 -3.14070 0.00091 -0.00045 0.02408 0.02387 -3.11683 D21 0.00552 0.00034 -0.00207 0.01491 0.01305 0.01856 D22 -0.00493 0.00015 0.00171 -0.00272 -0.00101 -0.00594 D23 3.14128 -0.00042 0.00009 -0.01189 -0.01183 3.12945 D24 3.14042 -0.00057 0.00040 -0.01795 -0.01727 3.12315 D25 -0.00484 -0.00045 0.00112 -0.01650 -0.01516 -0.02000 D26 0.00422 0.00003 -0.00161 0.00682 0.00518 0.00940 D27 -3.14104 0.00015 -0.00089 0.00827 0.00729 -3.13375 D28 0.00258 -0.00026 -0.00076 -0.00385 -0.00455 -0.00197 D29 -3.13876 -0.00025 -0.00100 -0.00299 -0.00398 3.14045 D30 3.13959 0.00032 0.00085 0.00523 0.00620 -3.13740 D31 -0.00176 0.00033 0.00061 0.00609 0.00677 0.00502 D32 0.00056 0.00021 -0.00033 0.00632 0.00598 0.00655 D33 -3.14158 0.00011 -0.00006 0.00284 0.00275 -3.13883 D34 -3.14128 0.00021 -0.00008 0.00545 0.00541 -3.13588 D35 -0.00024 0.00011 0.00018 0.00196 0.00217 0.00194 D36 -0.00129 -0.00004 0.00043 -0.00224 -0.00183 -0.00312 D37 3.14095 -0.00013 0.00044 -0.00486 -0.00440 3.13655 D38 3.14085 0.00006 0.00017 0.00125 0.00140 -3.14093 D39 -0.00009 -0.00003 0.00017 -0.00137 -0.00117 -0.00126 D40 -0.00112 -0.00009 0.00054 -0.00434 -0.00376 -0.00488 D41 -3.13901 -0.00021 -0.00019 -0.00577 -0.00588 3.13829 D42 3.13983 -0.00001 0.00053 -0.00174 -0.00121 3.13862 D43 0.00194 -0.00013 -0.00020 -0.00318 -0.00333 -0.00139 D44 3.09428 -0.00007 0.00939 -0.02596 -0.01638 3.07790 D45 -0.07667 0.00011 0.00984 -0.01957 -0.00960 -0.08627 D46 -0.01240 0.00024 -0.00019 0.00940 0.00918 -0.00322 D47 3.09984 0.00042 0.00026 0.01579 0.01597 3.11580 D48 -3.09330 0.00028 -0.00712 0.01990 0.01289 -3.08041 D49 0.06344 0.00014 -0.01261 0.03024 0.01773 0.08118 D50 0.01144 -0.00027 0.00291 -0.01724 -0.01433 -0.00290 D51 -3.11500 -0.00042 -0.00258 -0.00691 -0.00949 -3.12450 D52 0.00424 -0.00005 -0.00159 0.00139 -0.00017 0.00408 D53 3.13437 0.00000 -0.00011 0.00082 0.00072 3.13509 D54 -3.10846 -0.00019 -0.00208 -0.00459 -0.00664 -3.11510 D55 0.02166 -0.00014 -0.00060 -0.00516 -0.00575 0.01591 D56 0.00497 -0.00008 0.00068 -0.00442 -0.00376 0.00120 D57 3.13668 0.00003 0.00091 -0.00088 0.00001 3.13669 D58 -3.12508 -0.00013 -0.00082 -0.00386 -0.00468 -3.12975 D59 0.00664 -0.00003 -0.00059 -0.00032 -0.00090 0.00573 D60 -0.00590 0.00005 0.00204 -0.00343 -0.00140 -0.00730 D61 3.13364 0.00011 0.00050 0.00258 0.00309 3.13673 D62 -3.13762 -0.00005 0.00182 -0.00697 -0.00517 3.14040 D63 0.00192 0.00001 0.00027 -0.00096 -0.00069 0.00124 D64 -0.00241 0.00012 -0.00391 0.01450 0.01061 0.00819 D65 3.12421 0.00028 0.00151 0.00427 0.00585 3.13006 D66 3.14121 0.00006 -0.00237 0.00855 0.00616 -3.13581 D67 -0.01535 0.00022 0.00304 -0.00168 0.00140 -0.01395 Item Value Threshold Converged? Maximum Force 0.026829 0.000450 NO RMS Force 0.004460 0.000300 NO Maximum Displacement 1.157793 0.001800 NO RMS Displacement 0.273761 0.001200 NO Predicted change in Energy=-6.613159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028033 0.103602 -0.110497 2 6 0 0.090226 0.258103 1.416255 3 6 0 1.343894 0.065551 2.201013 4 6 0 2.526500 -0.475139 1.702160 5 6 0 3.623982 -0.632846 2.539142 6 6 0 3.550258 -0.252924 3.868611 7 6 0 2.369978 0.282467 4.373206 8 6 0 1.276309 0.436881 3.545528 9 1 0 0.357841 0.846471 3.924118 10 1 0 2.304481 0.575353 5.406189 11 1 0 4.403982 -0.374811 4.512111 12 1 0 4.532541 -1.052343 2.144809 13 1 0 2.593974 -0.775631 0.678520 14 8 0 -0.910846 0.578073 1.990097 15 6 0 -0.675938 -1.213197 -0.499093 16 6 0 -1.300714 -1.287002 -1.740874 17 6 0 -1.846959 -2.476166 -2.193662 18 6 0 -1.778941 -3.614533 -1.401772 19 6 0 -1.164509 -3.548050 -0.162267 20 6 0 -0.611754 -2.355824 0.284983 21 1 0 -0.149218 -2.325189 1.255346 22 1 0 -1.109977 -4.422760 0.461682 23 1 0 -2.205165 -4.540292 -1.745491 24 1 0 -2.330880 -2.510835 -3.153862 25 1 0 -1.381853 -0.403435 -2.355085 26 8 0 1.202147 0.267680 -0.757308 27 1 0 1.089837 0.148729 -1.691747 28 1 0 -0.700083 0.909424 -0.393944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539100 0.000000 3 C 2.688254 1.491511 0.000000 4 C 3.185327 2.560238 1.392751 0.000000 5 C 4.571669 3.813410 2.408504 1.389200 0.000000 6 C 5.363262 4.271653 2.783946 2.406443 1.384653 7 C 5.087832 3.733821 2.412120 2.780818 2.402939 8 C 3.896011 2.443882 1.396487 2.406816 2.769241 9 H 4.120543 2.589821 2.133361 3.374438 3.843724 10 H 6.008078 4.574183 3.384639 3.856508 3.379465 11 H 6.421849 5.347280 3.859953 3.380951 2.137192 12 H 5.217418 4.688521 3.379396 2.133847 1.075619 13 H 2.875851 2.807421 2.142025 1.068965 2.131482 14 O 2.327440 1.197422 2.321856 3.606592 4.725721 15 C 1.518139 2.533829 3.606312 3.955484 5.296885 16 C 2.492313 3.780149 4.935770 5.211638 6.557369 17 C 3.781967 4.925487 5.996252 6.189401 7.465150 18 C 4.307853 5.141243 6.022888 6.166605 7.322079 19 C 3.824764 4.307307 4.993525 5.151933 6.222996 20 C 2.558497 2.933457 3.654967 3.923519 5.098171 21 H 2.789129 2.599351 2.973097 3.283564 4.330034 22 H 4.688917 4.925665 5.402933 5.508762 6.410121 23 H 5.383202 6.187896 7.027411 7.127441 8.222236 24 H 4.626063 5.866408 6.986874 7.163739 8.449705 25 H 2.669849 4.102153 5.329885 5.633969 7.004604 26 O 1.399510 2.441483 2.968604 2.890446 4.188415 27 H 1.937014 3.266629 3.901928 3.737890 4.993313 28 H 1.086896 2.079814 3.409364 4.089194 5.447855 6 7 8 9 10 6 C 0.000000 7 C 1.390799 0.000000 8 C 2.398136 1.380219 0.000000 9 H 3.376874 2.137399 1.074560 0.000000 10 H 2.145262 1.075698 2.130345 2.461595 0.000000 11 H 1.076008 2.142075 3.372753 4.267145 2.471860 12 H 2.139028 3.379963 3.844847 4.919305 4.272031 13 H 3.371109 3.849733 3.380261 4.262091 4.925426 14 O 4.911295 4.065759 2.687555 2.328528 4.691271 15 C 6.153023 5.937500 4.784662 4.987557 6.852311 16 C 7.487828 7.301999 6.128530 6.276516 8.218657 17 C 8.415695 8.277462 7.153947 7.302623 9.181720 18 C 8.214482 8.108669 7.086910 7.268529 8.976515 19 C 7.023878 6.909123 5.965318 6.190954 7.748810 20 C 5.881065 5.706564 4.689898 4.943492 6.582020 21 H 4.980919 4.781973 3.860841 4.175989 5.627014 22 H 7.121269 7.039123 6.230616 6.473620 7.815869 23 H 9.111781 9.034898 8.055296 8.229866 9.881967 24 H 9.434038 9.303620 8.159821 8.282423 10.212033 25 H 7.942466 7.734119 6.526040 6.634546 8.647802 26 O 5.213807 5.261770 4.306801 4.792036 6.268852 27 H 6.093650 6.200024 5.248510 5.706190 7.213742 28 H 6.130728 5.704740 4.432704 4.446215 6.540684 11 12 13 14 15 11 H 0.000000 12 H 2.465704 0.000000 13 H 4.258310 2.446347 0.000000 14 O 5.959525 5.684422 3.979511 0.000000 15 C 7.184751 5.843317 3.502936 3.075694 0.000000 16 C 8.513253 7.012879 4.613412 4.189349 1.392054 17 C 9.405177 7.845230 5.555461 5.263889 2.416185 18 C 9.148681 7.679705 5.613321 5.462262 2.792465 19 C 7.932676 6.633818 4.745464 4.660677 2.409086 20 C 6.852053 5.623326 3.595633 3.406555 1.387260 21 H 5.928079 4.932560 3.202961 3.090124 2.142900 22 H 7.949566 6.784588 5.202674 5.232975 3.378280 23 H 10.009478 8.526248 6.563554 6.467421 3.868024 24 H 10.425359 8.792592 6.477058 6.165887 3.386812 25 H 8.979705 7.459906 5.014827 4.479488 2.144467 26 O 6.199301 4.610453 2.255501 3.479844 2.405592 27 H 7.053050 5.292821 2.955509 4.212249 2.528879 28 H 7.195146 6.137928 3.852324 2.416167 2.125361 16 17 18 19 20 16 C 0.000000 17 C 1.384743 0.000000 18 C 2.400228 1.388379 0.000000 19 C 2.760958 2.396088 1.385034 0.000000 20 C 2.391891 2.771984 2.406620 1.388155 0.000000 21 H 3.373591 3.847178 3.373231 2.129750 1.075399 22 H 3.836745 3.373904 2.138506 1.075827 2.133465 23 H 3.376678 2.142378 1.075564 2.138716 3.381373 24 H 2.134372 1.075809 2.143037 3.374297 3.847737 25 H 1.079134 2.130398 3.373076 3.839830 3.372660 26 O 3.106244 4.346131 4.936983 4.529341 3.355500 27 H 2.788992 3.970739 4.740899 4.592120 3.616028 28 H 2.645613 4.002066 4.758765 4.487588 3.336254 21 22 23 24 25 21 H 0.000000 22 H 2.439829 0.000000 23 H 4.258946 2.466752 0.000000 24 H 4.922930 4.268281 2.473462 0.000000 25 H 4.271738 4.915595 4.261812 2.445369 0.000000 26 O 3.549638 5.369551 5.975188 5.093711 3.111325 27 H 4.042387 5.511348 5.731217 4.573005 2.618044 28 H 3.672375 5.415930 5.813034 4.687731 2.456519 26 27 28 26 O 0.000000 27 H 0.948651 0.000000 28 H 2.040184 2.338112 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676792 1.274865 -0.360230 2 6 0 0.535820 1.024094 0.553834 3 6 0 1.772976 0.293927 0.152705 4 6 0 1.926958 -0.435969 -1.023432 5 6 0 3.120560 -1.100410 -1.275838 6 6 0 4.161354 -1.039633 -0.364620 7 6 0 4.010886 -0.316681 0.813948 8 6 0 2.824961 0.341403 1.069902 9 1 0 2.695269 0.900777 1.978174 10 1 0 4.813800 -0.269192 1.528232 11 1 0 5.084755 -1.553979 -0.566046 12 1 0 3.229472 -1.662360 -2.186501 13 1 0 1.129056 -0.493284 -1.732484 14 8 0 0.462252 1.478638 1.659183 15 6 0 -1.827576 0.335633 -0.046725 16 6 0 -3.111245 0.742404 -0.399634 17 6 0 -4.199578 -0.093194 -0.213036 18 6 0 -4.016985 -1.354490 0.337770 19 6 0 -2.743835 -1.764483 0.697371 20 6 0 -1.654405 -0.926650 0.502043 21 1 0 -0.676683 -1.262053 0.798772 22 1 0 -2.591183 -2.737955 1.129174 23 1 0 -4.858598 -2.006778 0.489582 24 1 0 -5.184377 0.242339 -0.486814 25 1 0 -3.269637 1.729582 -0.805739 26 8 0 -0.338954 1.219023 -1.717204 27 1 0 -1.114053 1.361593 -2.245252 28 1 0 -0.982809 2.285133 -0.101280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058539 0.2935718 0.2861381 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.9309255648 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.859236048 A.U. after 17 cycles Convg = 0.3836D-08 -V/T = 2.0012 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 -0.005333294 -0.000539818 0.003616173 2 6 -0.001981474 0.007211855 -0.001434121 3 6 0.003818521 -0.002262694 0.000946677 4 6 0.000027530 -0.000562401 0.003261867 5 6 -0.001307563 0.000083511 -0.000500681 6 6 -0.001766187 0.000286149 -0.000610103 7 6 0.001294793 -0.000401800 -0.000606862 8 6 0.001713600 0.000554810 0.001639007 9 1 0.001960592 -0.000912091 -0.000597398 10 1 0.000535129 -0.000169792 -0.000372902 11 1 -0.000187620 0.000068783 -0.000273865 12 1 -0.000141837 0.000121805 0.000534852 13 1 0.000096320 0.000608558 -0.000710948 14 8 -0.002411715 -0.001581484 -0.005289306 15 6 -0.000889053 -0.001428488 -0.003187472 16 6 -0.002200499 -0.001397209 -0.000134022 17 6 0.000365304 -0.000816171 0.001212767 18 6 0.000533796 0.001805011 -0.000343646 19 6 0.000690114 0.000755761 0.000009652 20 6 -0.001264484 -0.001709911 -0.000012296 21 1 0.000354506 -0.000515793 -0.000945321 22 1 -0.000312376 0.000245206 -0.000412496 23 1 0.000028185 0.000353148 0.000051831 24 1 0.000112183 -0.000312918 0.000378969 25 1 0.000336810 -0.000701673 0.000873566 26 8 0.005621177 0.002852865 0.000600334 27 1 -0.000757063 -0.000402521 0.001793629 28 1 0.001064607 -0.001232698 0.000512112 ------------------------------------------------------------------- Cartesian Forces: Max 0.007211855 RMS 0.001792091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009170471 RMS 0.001716217 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.20D-03 DEPred=-6.61D-03 R= 7.86D-01 SS= 1.41D+00 RLast= 7.48D-01 DXNew= 1.4270D+00 2.2428D+00 Trust test= 7.86D-01 RLast= 7.48D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00237 0.00243 0.00368 0.00770 Eigenvalues --- 0.01153 0.01290 0.01760 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 --- 0.01767 0.01775 0.01789 0.05415 0.06460 Eigenvalues --- 0.07969 0.15850 0.15965 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16039 0.16094 0.19603 0.20775 0.21991 Eigenvalues --- 0.22000 0.22007 0.22023 0.23555 0.23638 Eigenvalues --- 0.24816 0.25416 0.25955 0.27466 0.28427 Eigenvalues --- 0.29537 0.32010 0.34512 0.34745 0.34787 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34889 0.35142 0.37991 0.38162 Eigenvalues --- 0.38282 0.38420 0.40111 0.41559 0.41716 Eigenvalues --- 0.41780 0.41789 0.41790 0.41790 0.41798 Eigenvalues --- 0.50334 0.69187 0.82187 RFO step: Lambda=-3.50550483D-03 EMin= 1.88735732D-03 Quartic linear search produced a step of 0.07351. Iteration 1 RMS(Cart)= 0.21543454 RMS(Int)= 0.01439154 Iteration 2 RMS(Cart)= 0.05301705 RMS(Int)= 0.00096728 Iteration 3 RMS(Cart)= 0.00083186 RMS(Int)= 0.00087745 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00087745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90848 -0.00355 0.00089 -0.00218 -0.00130 2.90718 R2 2.86887 0.00483 0.00016 0.02307 0.02324 2.89210 R3 2.64469 0.00346 0.00008 0.01440 0.01447 2.65917 R4 2.05394 -0.00171 0.00026 -0.00373 -0.00347 2.05047 R5 2.81855 0.00684 -0.00012 0.03610 0.03598 2.85453 R6 2.26280 -0.00094 -0.00045 -0.00090 -0.00134 2.26146 R7 2.63192 -0.00109 0.00045 0.00258 0.00304 2.63496 R8 2.63898 0.00095 -0.00022 0.00374 0.00353 2.64251 R9 2.62521 -0.00215 0.00021 -0.00355 -0.00335 2.62186 R10 2.02005 0.00052 -0.00047 -0.00382 -0.00430 2.01576 R11 2.61661 -0.00206 -0.00008 -0.00629 -0.00637 2.61024 R12 2.03263 -0.00036 0.00007 -0.00048 -0.00041 2.03221 R13 2.62823 -0.00254 -0.00005 -0.00769 -0.00775 2.62048 R14 2.03336 -0.00032 0.00008 -0.00029 -0.00021 2.03315 R15 2.60824 -0.00020 -0.00010 -0.00013 -0.00024 2.60800 R16 2.03278 -0.00044 0.00008 -0.00069 -0.00061 2.03216 R17 2.03062 -0.00223 0.00030 -0.00549 -0.00519 2.02543 R18 2.63060 -0.00009 -0.00005 0.00059 0.00054 2.63114 R19 2.62154 0.00083 0.00048 0.00587 0.00636 2.62790 R20 2.61678 -0.00103 0.00003 -0.00209 -0.00207 2.61471 R21 2.03927 -0.00110 0.00005 -0.00297 -0.00292 2.03635 R22 2.62366 -0.00253 -0.00016 -0.00727 -0.00744 2.61622 R23 2.03298 -0.00038 0.00007 -0.00055 -0.00048 2.03250 R24 2.61733 -0.00131 -0.00009 -0.00361 -0.00371 2.61362 R25 2.03252 -0.00033 0.00007 -0.00037 -0.00029 2.03223 R26 2.62323 -0.00156 0.00006 -0.00285 -0.00279 2.62045 R27 2.03302 -0.00045 0.00006 -0.00085 -0.00079 2.03223 R28 2.03221 -0.00072 -0.00018 -0.00407 -0.00426 2.02795 R29 1.79269 -0.00163 0.00055 0.00144 0.00199 1.79468 A1 1.95388 0.00316 0.00010 0.01865 0.01872 1.97260 A2 1.95968 -0.00492 0.00090 -0.00478 -0.00393 1.95575 A3 1.80470 -0.00022 0.00170 -0.00273 -0.00110 1.80360 A4 1.93749 0.00219 -0.00211 -0.00033 -0.00247 1.93502 A5 1.88855 -0.00094 0.00017 -0.00020 -0.00009 1.88846 A6 1.91353 0.00063 -0.00047 -0.01139 -0.01191 1.90162 A7 2.18163 -0.00522 0.00083 0.01338 0.00861 2.19025 A8 2.02414 -0.00392 0.00099 -0.02818 -0.03262 1.99152 A9 2.07722 0.00917 -0.00129 0.01852 0.01128 2.08851 A10 2.18386 -0.00453 0.00122 0.00476 0.00595 2.18981 A11 2.01702 0.00662 -0.00137 0.00900 0.00760 2.02462 A12 2.08193 -0.00209 0.00013 -0.01397 -0.01384 2.06809 A13 2.09334 0.00151 -0.00037 0.00706 0.00669 2.10003 A14 2.10101 -0.00095 0.00018 -0.00065 -0.00049 2.10052 A15 2.08882 -0.00057 0.00020 -0.00637 -0.00619 2.08264 A16 2.10049 0.00004 0.00008 0.00111 0.00118 2.10167 A17 2.08369 0.00042 0.00015 0.00337 0.00351 2.08721 A18 2.09900 -0.00046 -0.00023 -0.00448 -0.00471 2.09429 A19 2.09342 0.00019 0.00018 -0.00092 -0.00076 2.09266 A20 2.09542 -0.00018 0.00001 0.00045 0.00046 2.09588 A21 2.09434 -0.00001 -0.00018 0.00048 0.00030 2.09464 A22 2.09203 0.00009 -0.00016 -0.00014 -0.00032 2.09171 A23 2.10005 -0.00056 -0.00011 -0.00413 -0.00424 2.09581 A24 2.09111 0.00047 0.00027 0.00427 0.00455 2.09565 A25 2.10512 0.00026 0.00015 0.00684 0.00699 2.11211 A26 2.07365 0.00006 -0.00047 -0.00283 -0.00330 2.07035 A27 2.10442 -0.00032 0.00032 -0.00401 -0.00369 2.10072 A28 2.05541 0.00156 -0.00029 0.00273 0.00240 2.05781 A29 2.15316 -0.00007 0.00019 0.00451 0.00467 2.15783 A30 2.07291 -0.00148 0.00002 -0.00672 -0.00669 2.06622 A31 2.11094 0.00052 -0.00007 0.00319 0.00312 2.11407 A32 2.09216 -0.00067 -0.00055 -0.00581 -0.00637 2.08579 A33 2.07986 0.00015 0.00063 0.00275 0.00336 2.08323 A34 2.09243 0.00015 0.00004 0.00031 0.00034 2.09277 A35 2.09089 0.00026 0.00009 0.00260 0.00269 2.09358 A36 2.09982 -0.00041 -0.00012 -0.00290 -0.00303 2.09680 A37 2.08612 0.00037 0.00020 0.00137 0.00156 2.08768 A38 2.09906 -0.00029 -0.00010 -0.00155 -0.00166 2.09741 A39 2.09799 -0.00008 -0.00009 0.00018 0.00009 2.09808 A40 2.10158 0.00005 -0.00010 -0.00008 -0.00017 2.10141 A41 2.09727 -0.00034 -0.00007 -0.00273 -0.00281 2.09446 A42 2.08433 0.00029 0.00017 0.00282 0.00298 2.08731 A43 2.10236 0.00039 -0.00008 0.00195 0.00184 2.10420 A44 2.10184 0.00012 0.00010 0.00226 0.00229 2.10413 A45 2.07882 -0.00050 -0.00003 -0.00386 -0.00396 2.07486 A46 1.91397 -0.00189 -0.00047 -0.01517 -0.01565 1.89833 D1 1.79246 -0.00097 -0.01109 -0.24047 -0.25045 1.54200 D2 -1.37031 0.00052 -0.02230 -0.03219 -0.05562 -1.42593 D3 -0.40059 -0.00253 -0.00906 -0.25105 -0.25898 -0.65957 D4 2.71984 -0.00103 -0.02027 -0.04277 -0.06415 2.65569 D5 -2.46177 -0.00073 -0.00990 -0.23359 -0.24237 -2.70414 D6 0.65865 0.00076 -0.02111 -0.02531 -0.04754 0.61111 D7 2.72514 0.00012 -0.01011 -0.14950 -0.15962 2.56551 D8 -0.47994 0.00032 -0.01209 -0.14021 -0.15229 -0.63223 D9 -1.35289 -0.00225 -0.01051 -0.14167 -0.15218 -1.50507 D10 1.72523 -0.00206 -0.01249 -0.13239 -0.14485 1.58038 D11 0.74762 -0.00074 -0.01229 -0.15602 -0.16833 0.57928 D12 -2.45745 -0.00055 -0.01427 -0.14673 -0.16100 -2.61846 D13 3.12268 0.00137 -0.00430 -0.03197 -0.03630 3.08637 D14 0.92073 -0.00074 -0.00346 -0.05281 -0.05623 0.86450 D15 -1.16490 -0.00136 -0.00200 -0.04503 -0.04703 -1.21193 D16 -0.18104 0.00009 -0.01511 -0.01867 -0.03263 -0.21367 D17 2.99024 0.00013 -0.01335 -0.01033 -0.02244 2.96780 D18 2.98231 -0.00130 -0.00341 -0.23227 -0.23691 2.74540 D19 -0.12959 -0.00125 -0.00165 -0.22393 -0.22673 -0.35632 D20 -3.11683 0.00005 0.00175 0.01414 0.01589 -3.10094 D21 0.01856 0.00031 0.00096 0.02071 0.02166 0.04023 D22 -0.00594 0.00014 -0.00007 0.00588 0.00582 -0.00012 D23 3.12945 0.00039 -0.00087 0.01246 0.01160 3.14105 D24 3.12315 -0.00010 -0.00127 -0.00626 -0.00749 3.11566 D25 -0.02000 -0.00009 -0.00111 -0.00567 -0.00675 -0.02675 D26 0.00940 0.00000 0.00038 0.00125 0.00162 0.01101 D27 -3.13375 0.00001 0.00054 0.00184 0.00236 -3.13139 D28 -0.00197 -0.00014 -0.00033 -0.00768 -0.00803 -0.01000 D29 3.14045 0.00000 -0.00029 -0.00184 -0.00214 3.13831 D30 -3.13740 -0.00039 0.00046 -0.01422 -0.01377 3.13201 D31 0.00502 -0.00025 0.00050 -0.00839 -0.00788 -0.00286 D32 0.00655 0.00002 0.00044 0.00237 0.00279 0.00934 D33 -3.13883 0.00012 0.00020 0.00607 0.00626 -3.13257 D34 -3.13588 -0.00012 0.00040 -0.00351 -0.00312 -3.13899 D35 0.00194 -0.00002 0.00016 0.00019 0.00035 0.00229 D36 -0.00312 0.00012 -0.00013 0.00476 0.00461 0.00149 D37 3.13655 0.00006 -0.00032 0.00181 0.00150 3.13805 D38 -3.14093 0.00002 0.00010 0.00106 0.00115 -3.13979 D39 -0.00126 -0.00004 -0.00009 -0.00189 -0.00197 -0.00323 D40 -0.00488 -0.00014 -0.00028 -0.00662 -0.00689 -0.01177 D41 3.13829 -0.00015 -0.00043 -0.00722 -0.00765 3.13064 D42 3.13862 -0.00008 -0.00009 -0.00368 -0.00376 3.13485 D43 -0.00139 -0.00008 -0.00025 -0.00428 -0.00452 -0.00591 D44 3.07790 0.00009 -0.00120 0.00527 0.00405 3.08195 D45 -0.08627 0.00016 -0.00071 0.01192 0.01119 -0.07508 D46 -0.00322 -0.00014 0.00068 -0.00397 -0.00329 -0.00651 D47 3.11580 -0.00008 0.00117 0.00268 0.00384 3.11965 D48 -3.08041 -0.00009 0.00095 -0.00428 -0.00333 -3.08374 D49 0.08118 -0.00055 0.00130 -0.02525 -0.02397 0.05721 D50 -0.00290 0.00021 -0.00105 0.00542 0.00435 0.00145 D51 -3.12450 -0.00025 -0.00070 -0.01555 -0.01629 -3.14079 D52 0.00408 0.00003 -0.00001 0.00135 0.00135 0.00542 D53 3.13509 0.00003 0.00005 0.00247 0.00254 3.13763 D54 -3.11510 -0.00003 -0.00049 -0.00514 -0.00565 -3.12075 D55 0.01591 -0.00002 -0.00042 -0.00402 -0.00446 0.01145 D56 0.00120 0.00003 -0.00028 -0.00011 -0.00038 0.00082 D57 3.13669 -0.00002 0.00000 -0.00068 -0.00068 3.13602 D58 -3.12975 0.00002 -0.00034 -0.00127 -0.00161 -3.13137 D59 0.00573 -0.00003 -0.00007 -0.00184 -0.00191 0.00383 D60 -0.00730 0.00004 -0.00010 0.00157 0.00147 -0.00583 D61 3.13673 -0.00003 0.00023 -0.00006 0.00016 3.13689 D62 3.14040 0.00008 -0.00038 0.00215 0.00177 -3.14102 D63 0.00124 0.00002 -0.00005 0.00051 0.00046 0.00169 D64 0.00819 -0.00016 0.00078 -0.00429 -0.00351 0.00469 D65 3.13006 0.00030 0.00043 0.01647 0.01687 -3.13626 D66 -3.13581 -0.00009 0.00045 -0.00268 -0.00221 -3.13803 D67 -0.01395 0.00036 0.00010 0.01809 0.01816 0.00421 Item Value Threshold Converged? Maximum Force 0.009170 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 1.076517 0.001800 NO RMS Displacement 0.257429 0.001200 NO Predicted change in Energy=-2.496199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072970 0.238227 -0.165263 2 6 0 0.075687 0.466301 1.348871 3 6 0 1.293358 0.119291 2.172661 4 6 0 2.360987 -0.669513 1.745818 5 6 0 3.406315 -0.960734 2.610365 6 6 0 3.407294 -0.463368 3.898992 7 6 0 2.352602 0.323091 4.337216 8 6 0 1.304831 0.604345 3.484145 9 1 0 0.480608 1.203001 3.817388 10 1 0 2.348812 0.709120 5.340909 11 1 0 4.224702 -0.685699 4.562293 12 1 0 4.222311 -1.572778 2.269717 13 1 0 2.382280 -1.055489 0.751634 14 8 0 -0.939334 0.784363 1.897218 15 6 0 -0.624245 -1.147081 -0.510585 16 6 0 -1.433812 -1.263915 -1.637331 17 6 0 -1.910549 -2.495213 -2.050978 18 6 0 -1.588233 -3.635954 -1.335782 19 6 0 -0.790973 -3.534480 -0.210187 20 6 0 -0.309169 -2.300443 0.199570 21 1 0 0.311451 -2.250545 1.073632 22 1 0 -0.540308 -4.415975 0.352516 23 1 0 -1.960649 -4.594475 -1.650499 24 1 0 -2.537656 -2.563210 -2.922144 25 1 0 -1.705988 -0.379378 -2.189341 26 8 0 1.126641 0.487163 -0.857427 27 1 0 0.996598 0.285766 -1.776374 28 1 0 -0.809515 0.978938 -0.458868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538414 0.000000 3 C 2.710514 1.510553 0.000000 4 C 3.224961 2.582680 1.394359 0.000000 5 C 4.609451 3.836780 2.413012 1.387430 0.000000 6 C 5.396540 4.297326 2.790777 2.402792 1.381280 7 C 5.114970 3.759662 2.418436 2.775009 2.395941 8 C 3.917979 2.467640 1.398356 2.399992 2.762101 9 H 4.135063 2.607732 2.130755 3.366532 3.833852 10 H 6.033630 4.600263 3.391117 3.850384 3.370845 11 H 6.455494 5.372849 3.866668 3.377310 2.134344 12 H 5.259116 4.711718 3.383974 2.134217 1.075401 13 H 2.922781 2.827173 2.141302 1.066693 2.124266 14 O 2.302755 1.196711 2.345870 3.609543 4.736942 15 C 1.530434 2.559391 3.532805 3.772405 5.101026 16 C 2.505056 3.766913 4.885361 5.118546 6.446834 17 C 3.795302 4.926934 5.910988 5.999572 7.235454 18 C 4.321506 5.177304 5.891910 5.821715 6.904663 19 C 3.840685 4.380412 4.834505 4.687093 5.674231 20 C 2.575604 3.020576 3.509458 3.490065 4.627264 21 H 2.806533 2.740911 2.790722 2.674340 3.688271 22 H 4.706177 5.020836 5.219569 4.939108 5.710727 23 H 5.396691 6.225298 6.886560 6.754024 7.756503 24 H 4.639302 5.852270 6.915889 7.026569 8.276918 25 H 2.673027 4.050739 5.317124 5.666564 7.036391 26 O 1.407170 2.443909 3.056887 3.104577 4.395327 27 H 1.934403 3.263101 3.963667 3.896146 5.157904 28 H 1.085060 2.077089 3.476494 4.198823 5.563788 6 7 8 9 10 6 C 0.000000 7 C 1.386699 0.000000 8 C 2.394256 1.380094 0.000000 9 H 3.368819 2.132798 1.071813 0.000000 10 H 2.138747 1.075375 2.132708 2.460736 0.000000 11 H 1.075897 2.138474 3.369312 4.259144 2.463884 12 H 2.132974 3.371154 3.837498 4.909234 4.260197 13 H 3.362607 3.841584 3.373805 4.256287 4.916951 14 O 4.945413 4.123495 2.754455 2.424571 4.761992 15 C 6.013746 5.875730 4.769350 5.047270 6.820889 16 C 7.397842 7.249189 6.100826 6.285271 8.179055 17 C 8.234683 8.180851 7.112209 7.337039 9.113172 18 C 7.900851 7.961603 7.041423 7.365510 8.885842 19 C 6.628916 6.741053 5.930460 6.346810 7.660356 20 C 5.556318 5.575668 4.672390 5.097693 6.523473 21 H 4.556414 4.630430 3.866235 4.414045 5.578540 22 H 6.616960 6.834143 6.198004 6.679858 7.713474 23 H 8.756581 8.867882 8.003478 8.334762 9.776470 24 H 9.288685 9.216489 8.114102 8.289485 10.142177 25 H 7.951132 7.717614 6.497783 6.585280 8.621536 26 O 5.359889 5.339871 4.346807 4.773225 6.321577 27 H 6.211476 6.262278 5.279163 5.691901 7.256957 28 H 6.233191 5.782002 4.489781 4.472246 6.609481 11 12 13 14 15 11 H 0.000000 12 H 2.458214 0.000000 13 H 4.248810 2.440877 0.000000 14 O 5.994245 5.686603 3.966174 0.000000 15 C 7.032727 5.603606 3.262020 3.102785 0.000000 16 C 8.413587 6.881290 4.507012 4.114971 1.392338 17 C 9.200597 7.558523 5.325018 5.223709 2.417612 18 C 8.790989 7.142740 5.175043 5.514758 2.793691 19 C 7.486595 5.927159 4.140052 4.807866 2.411993 20 C 6.495901 5.034811 3.016386 3.577031 1.390624 21 H 5.471108 4.145457 2.412504 3.384291 2.145438 22 H 7.371736 5.868728 4.471430 5.439563 3.381961 23 H 9.598744 7.920085 6.095548 6.523901 3.869096 24 H 10.260181 8.580998 6.322629 6.081705 3.388537 25 H 8.991744 7.513463 5.081377 4.317640 2.139569 26 O 6.351924 4.858555 2.558414 3.456104 2.420053 27 H 7.179352 5.498205 3.179607 4.182309 2.506472 28 H 7.302493 6.267032 3.973884 2.367669 2.134703 16 17 18 19 20 16 C 0.000000 17 C 1.383647 0.000000 18 C 2.396111 1.384443 0.000000 19 C 2.757798 2.392078 1.383071 0.000000 20 C 2.390276 2.768992 2.403517 1.386680 0.000000 21 H 3.371751 3.841918 3.366516 2.124151 1.073147 22 H 3.833188 3.368037 2.134697 1.075408 2.133611 23 H 3.371997 2.137708 1.075409 2.136874 3.378272 24 H 2.134803 1.075554 2.137458 3.368824 3.844515 25 H 1.077590 2.130199 3.368637 3.835228 3.368752 26 O 3.198507 4.420821 4.959784 4.502197 3.309009 27 H 2.885782 4.032464 4.717559 4.499181 3.506830 28 H 2.609389 3.977036 4.761575 4.520301 3.382044 21 22 23 24 25 21 H 0.000000 22 H 2.436101 0.000000 23 H 4.251745 2.461971 0.000000 24 H 4.917458 4.259758 2.464966 0.000000 25 H 4.268292 4.910597 4.257023 2.449040 0.000000 26 O 3.447981 5.318219 5.998614 5.195663 3.247872 27 H 3.876188 5.385223 5.707706 4.681924 2.813704 28 H 3.746289 5.462225 5.814467 4.647689 2.375547 26 27 28 26 O 0.000000 27 H 0.949703 0.000000 28 H 2.037005 2.340588 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714267 1.348108 -0.495086 2 6 0 0.558323 1.260644 0.364905 3 6 0 1.741928 0.362967 0.090996 4 6 0 1.767111 -0.684540 -0.828968 5 6 0 2.900314 -1.474160 -0.960541 6 6 0 4.019783 -1.224604 -0.190837 7 6 0 4.009575 -0.185826 0.727732 8 6 0 2.879720 0.593734 0.870467 9 1 0 2.859266 1.392386 1.584974 10 1 0 4.878373 0.008979 1.330785 11 1 0 4.898562 -1.835085 -0.303151 12 1 0 2.905754 -2.280862 -1.671659 13 1 0 0.915444 -0.887257 -1.438396 14 8 0 0.482450 1.838218 1.410260 15 6 0 -1.786555 0.337349 -0.081814 16 6 0 -3.121019 0.708246 -0.224110 17 6 0 -4.144186 -0.177993 0.062573 18 6 0 -3.846958 -1.455659 0.505187 19 6 0 -2.526035 -1.835909 0.658341 20 6 0 -1.501768 -0.948406 0.364914 21 1 0 -0.485571 -1.270714 0.487815 22 1 0 -2.288104 -2.825403 1.005893 23 1 0 -4.638894 -2.146251 0.734151 24 1 0 -5.168576 0.129663 -0.050518 25 1 0 -3.362568 1.706740 -0.549476 26 8 0 -0.431268 1.244851 -1.869631 27 1 0 -1.249506 1.254915 -2.351628 28 1 0 -1.089441 2.344622 -0.286375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1207132 0.3139987 0.2887796 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.4940598319 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.857039009 A.U. after 16 cycles Convg = 0.8254D-08 -V/T = 2.0013 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 0.004591750 0.001257126 -0.004709584 2 6 -0.008318340 -0.023340097 0.000783274 3 6 0.002315063 0.007525726 0.000899527 4 6 -0.002806138 0.005335792 0.000866929 5 6 -0.000188716 -0.001230670 -0.002594442 6 6 0.000427789 0.000315730 0.001678343 7 6 -0.000005278 -0.000113924 0.000467954 8 6 -0.001177405 0.000075918 -0.002990805 9 1 -0.000616331 0.000378331 0.000397330 10 1 -0.000308506 0.000170064 -0.000336925 11 1 -0.000150430 -0.000059597 -0.000286176 12 1 -0.000402241 -0.000009188 -0.000286309 13 1 0.000434986 0.000159813 -0.004939069 14 8 0.004906348 0.009225016 0.002487666 15 6 -0.000708003 0.001821968 0.001101875 16 6 -0.000113184 0.002206104 0.001229854 17 6 -0.000362091 -0.000480766 -0.000628666 18 6 -0.000928111 -0.000816062 -0.000980196 19 6 0.001063290 0.000850340 0.001066715 20 6 0.000090659 -0.000584086 -0.000944467 21 1 -0.001357835 -0.000282615 0.000089821 22 1 0.000009366 0.000218022 0.000151600 23 1 0.000035697 0.000078945 0.000054734 24 1 0.000154208 0.000251882 0.000109642 25 1 -0.000049380 -0.000301923 0.000141248 26 8 0.002822562 -0.000932947 0.003769573 27 1 0.000985060 0.000217198 0.002521149 28 1 -0.000344789 -0.001936101 0.000879406 ------------------------------------------------------------------- Cartesian Forces: Max 0.023340097 RMS 0.003413382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013940801 RMS 0.002856034 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 2.20D-03 DEPred=-2.50D-03 R=-8.80D-01 Trust test=-8.80D-01 RLast= 6.85D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 0 0 Use linear search instead of GDIIS. DSYEVD returned Info= 118 IAlg= 4 N= 78 NDim= 78 NE2= 408831 trying DSYEV. Eigenvalues --- 0.00208 0.00240 0.00359 0.00463 0.01141 Eigenvalues --- 0.01285 0.01702 0.01743 0.01763 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 --- 0.01773 0.01783 0.03504 0.05436 0.06430 Eigenvalues --- 0.08145 0.14969 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16018 Eigenvalues --- 0.16042 0.16075 0.19175 0.20013 0.21985 Eigenvalues --- 0.22000 0.22010 0.22025 0.23511 0.23593 Eigenvalues --- 0.24752 0.25307 0.25941 0.27454 0.28378 Eigenvalues --- 0.29197 0.32014 0.34458 0.34742 0.34762 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34910 0.35177 0.37756 0.38094 Eigenvalues --- 0.38193 0.38442 0.40067 0.41578 0.41731 Eigenvalues --- 0.41771 0.41788 0.41790 0.41790 0.41823 Eigenvalues --- 0.49973 0.59893 0.82282 RFO step: Lambda=-2.56764760D-03 EMin= 2.08008175D-03 Quartic linear search produced a step of -0.66361. Iteration 1 RMS(Cart)= 0.13333435 RMS(Int)= 0.00317620 Iteration 2 RMS(Cart)= 0.00863864 RMS(Int)= 0.00042274 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00042258 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90718 -0.00459 0.00086 -0.00907 -0.00821 2.89897 R2 2.89210 -0.00222 -0.01542 0.01018 -0.00524 2.88686 R3 2.65917 0.00003 -0.00961 0.01010 0.00049 2.65966 R4 2.05047 -0.00133 0.00230 -0.00654 -0.00423 2.04623 R5 2.85453 -0.00876 -0.02388 0.01495 -0.00893 2.84560 R6 2.26146 -0.00057 0.00089 -0.00437 -0.00348 2.25798 R7 2.63496 -0.00452 -0.00202 -0.00264 -0.00466 2.63030 R8 2.64251 -0.00318 -0.00234 -0.00167 -0.00402 2.63849 R9 2.62186 -0.00152 0.00222 -0.00482 -0.00260 2.61926 R10 2.01576 0.00455 0.00285 0.00193 0.00478 2.02054 R11 2.61024 0.00244 0.00423 -0.00367 0.00057 2.61081 R12 2.03221 -0.00021 0.00027 -0.00057 -0.00030 2.03191 R13 2.62048 0.00161 0.00514 -0.00528 -0.00014 2.62034 R14 2.03315 -0.00028 0.00014 -0.00049 -0.00035 2.03280 R15 2.60800 0.00039 0.00016 -0.00019 -0.00004 2.60796 R16 2.03216 -0.00025 0.00041 -0.00084 -0.00044 2.03173 R17 2.02543 0.00081 0.00344 -0.00297 0.00047 2.02591 R18 2.63114 -0.00064 -0.00036 -0.00115 -0.00151 2.62963 R19 2.62790 -0.00036 -0.00422 0.00465 0.00042 2.62832 R20 2.61471 0.00067 0.00137 -0.00090 0.00048 2.61519 R21 2.03635 -0.00031 0.00194 -0.00317 -0.00123 2.03512 R22 2.61622 0.00027 0.00494 -0.00603 -0.00109 2.61513 R23 2.03250 -0.00019 0.00032 -0.00066 -0.00034 2.03216 R24 2.61362 0.00135 0.00246 -0.00153 0.00093 2.61456 R25 2.03223 -0.00010 0.00019 -0.00043 -0.00023 2.03200 R26 2.62045 -0.00068 0.00185 -0.00392 -0.00207 2.61837 R27 2.03223 -0.00010 0.00053 -0.00087 -0.00034 2.03188 R28 2.02795 -0.00073 0.00282 -0.00127 0.00156 2.02951 R29 1.79468 -0.00262 -0.00132 -0.00062 -0.00194 1.79273 A1 1.97260 0.00507 -0.01242 0.01828 0.00584 1.97844 A2 1.95575 -0.01001 0.00261 -0.02845 -0.02577 1.92998 A3 1.80360 0.00126 0.00073 0.00625 0.00709 1.81069 A4 1.93502 0.00455 0.00164 0.00453 0.00614 1.94116 A5 1.88846 -0.00439 0.00006 -0.00750 -0.00745 1.88100 A6 1.90162 0.00339 0.00790 0.00739 0.01536 1.91697 A7 2.19025 -0.01394 -0.00572 -0.02098 -0.02934 2.16090 A8 1.99152 0.01169 0.02164 0.00507 0.02410 2.01562 A9 2.08851 0.00329 -0.00749 0.02774 0.01757 2.10608 A10 2.18981 -0.00927 -0.00395 -0.01449 -0.01848 2.17133 A11 2.02462 0.00481 -0.00504 0.01754 0.01246 2.03708 A12 2.06809 0.00450 0.00918 -0.00261 0.00652 2.07461 A13 2.10003 -0.00060 -0.00444 0.00311 -0.00138 2.09865 A14 2.10052 -0.00034 0.00033 -0.00281 -0.00252 2.09800 A15 2.08264 0.00094 0.00411 -0.00029 0.00378 2.08641 A16 2.10167 -0.00117 -0.00078 -0.00199 -0.00277 2.09889 A17 2.08721 0.00015 -0.00233 0.00466 0.00232 2.08953 A18 2.09429 0.00102 0.00313 -0.00274 0.00038 2.09467 A19 2.09266 -0.00002 0.00050 0.00218 0.00267 2.09534 A20 2.09588 -0.00017 -0.00031 -0.00129 -0.00160 2.09428 A21 2.09464 0.00018 -0.00020 -0.00089 -0.00110 2.09354 A22 2.09171 -0.00035 0.00021 -0.00112 -0.00091 2.09080 A23 2.09581 0.00059 0.00281 -0.00368 -0.00086 2.09495 A24 2.09565 -0.00024 -0.00302 0.00478 0.00177 2.09742 A25 2.11211 -0.00236 -0.00464 0.00040 -0.00426 2.10785 A26 2.07035 0.00131 0.00219 -0.00287 -0.00068 2.06967 A27 2.10072 0.00105 0.00245 0.00248 0.00493 2.10565 A28 2.05781 -0.00339 -0.00159 0.00690 0.00529 2.06310 A29 2.15783 0.00331 -0.00310 -0.00404 -0.00716 2.15067 A30 2.06622 0.00011 0.00444 -0.00197 0.00245 2.06867 A31 2.11407 0.00029 -0.00207 -0.00003 -0.00211 2.11195 A32 2.08579 -0.00003 0.00423 -0.00919 -0.00498 2.08081 A33 2.08323 -0.00025 -0.00223 0.00944 0.00719 2.09042 A34 2.09277 -0.00020 -0.00023 -0.00001 -0.00024 2.09253 A35 2.09358 -0.00015 -0.00179 0.00273 0.00095 2.09453 A36 2.09680 0.00035 0.00201 -0.00272 -0.00071 2.09608 A37 2.08768 -0.00057 -0.00104 0.00296 0.00192 2.08960 A38 2.09741 0.00031 0.00110 -0.00202 -0.00093 2.09648 A39 2.09808 0.00026 -0.00006 -0.00094 -0.00100 2.09708 A40 2.10141 0.00025 0.00011 -0.00181 -0.00170 2.09971 A41 2.09446 0.00010 0.00186 -0.00176 0.00011 2.09457 A42 2.08731 -0.00035 -0.00198 0.00357 0.00160 2.08891 A43 2.10420 0.00012 -0.00122 0.00081 -0.00038 2.10381 A44 2.10413 0.00034 -0.00152 0.00143 -0.00005 2.10408 A45 2.07486 -0.00046 0.00263 -0.00225 0.00042 2.07528 A46 1.89833 0.00091 0.01038 -0.01981 -0.00943 1.88890 D1 1.54200 0.00769 0.16620 0.00766 0.17332 1.71532 D2 -1.42593 0.00012 0.03691 -0.07431 -0.03683 -1.46276 D3 -0.65957 0.00563 0.17186 0.01006 0.18135 -0.47822 D4 2.65569 -0.00195 0.04257 -0.07191 -0.02881 2.62688 D5 -2.70414 0.00565 0.16084 0.01124 0.17153 -2.53261 D6 0.61111 -0.00192 0.03155 -0.07073 -0.03862 0.57249 D7 2.56551 0.00230 0.10593 -0.19041 -0.08446 2.48106 D8 -0.63223 0.00272 0.10106 -0.17159 -0.07052 -0.70275 D9 -1.50507 -0.00344 0.10099 -0.21048 -0.10950 -1.61456 D10 1.58038 -0.00301 0.09612 -0.19166 -0.09556 1.48481 D11 0.57928 0.00067 0.11171 -0.20343 -0.09171 0.48758 D12 -2.61846 0.00109 0.10684 -0.18461 -0.07778 -2.69623 D13 3.08637 0.00122 0.02409 -0.08099 -0.05681 3.02957 D14 0.86450 -0.00130 0.03731 -0.08662 -0.04931 0.81520 D15 -1.21193 -0.00077 0.03121 -0.08477 -0.05365 -1.26558 D16 -0.21367 -0.00054 0.02165 -0.02438 -0.00350 -0.21716 D17 2.96780 -0.00178 0.01489 -0.03755 -0.02340 2.94440 D18 2.74540 0.00805 0.15721 0.05936 0.21732 2.96273 D19 -0.35632 0.00681 0.15046 0.04620 0.19742 -0.15890 D20 -3.10094 -0.00030 -0.01054 0.00988 -0.00049 -3.10143 D21 0.04023 0.00021 -0.01438 0.03115 0.01688 0.05711 D22 -0.00012 0.00096 -0.00386 0.02375 0.01992 0.01980 D23 3.14105 0.00147 -0.00769 0.04502 0.03729 -3.10485 D24 3.11566 -0.00009 0.00497 -0.00200 0.00316 3.11881 D25 -0.02675 0.00035 0.00448 0.00440 0.00902 -0.01773 D26 0.01101 -0.00091 -0.00107 -0.01387 -0.01498 -0.00396 D27 -3.13139 -0.00047 -0.00156 -0.00747 -0.00911 -3.14051 D28 -0.01000 -0.00040 0.00533 -0.01620 -0.01079 -0.02079 D29 3.13831 -0.00017 0.00142 -0.00379 -0.00233 3.13597 D30 3.13201 -0.00091 0.00914 -0.03725 -0.02805 3.10397 D31 -0.00286 -0.00067 0.00523 -0.02484 -0.01959 -0.02246 D32 0.00934 -0.00024 -0.00185 -0.00184 -0.00369 0.00565 D33 -3.13257 0.00008 -0.00415 0.00953 0.00536 -3.12720 D34 -3.13899 -0.00048 0.00207 -0.01427 -0.01217 3.13203 D35 0.00229 -0.00016 -0.00023 -0.00290 -0.00311 -0.00083 D36 0.00149 0.00030 -0.00306 0.01176 0.00868 0.01018 D37 3.13805 0.00031 -0.00099 0.00879 0.00780 -3.13734 D38 -3.13979 -0.00002 -0.00076 0.00040 -0.00037 -3.14015 D39 -0.00323 -0.00001 0.00131 -0.00257 -0.00125 -0.00448 D40 -0.01177 0.00031 0.00457 -0.00379 0.00080 -0.01098 D41 3.13064 -0.00014 0.00507 -0.01030 -0.00519 3.12546 D42 3.13485 0.00029 0.00250 -0.00080 0.00169 3.13655 D43 -0.00591 -0.00016 0.00300 -0.00731 -0.00429 -0.01020 D44 3.08195 0.00017 -0.00269 0.00762 0.00501 3.08696 D45 -0.07508 0.00026 -0.00742 0.02398 0.01660 -0.05848 D46 -0.00651 -0.00035 0.00219 -0.01010 -0.00793 -0.01444 D47 3.11965 -0.00026 -0.00255 0.00626 0.00366 3.12330 D48 -3.08374 -0.00008 0.00221 -0.01175 -0.00952 -3.09326 D49 0.05721 0.00041 0.01591 -0.03016 -0.01420 0.04300 D50 0.00145 0.00024 -0.00289 0.00742 0.00453 0.00599 D51 -3.14079 0.00073 0.01081 -0.01098 -0.00015 -3.14094 D52 0.00542 0.00021 -0.00090 0.00712 0.00623 0.01166 D53 3.13763 0.00012 -0.00169 0.00741 0.00572 -3.13983 D54 -3.12075 0.00012 0.00375 -0.00906 -0.00531 -3.12607 D55 0.01145 0.00003 0.00296 -0.00877 -0.00582 0.00563 D56 0.00082 0.00003 0.00026 -0.00126 -0.00102 -0.00020 D57 3.13602 -0.00011 0.00045 -0.00321 -0.00276 3.13326 D58 -3.13137 0.00012 0.00107 -0.00158 -0.00052 -3.13189 D59 0.00383 -0.00002 0.00127 -0.00352 -0.00226 0.00157 D60 -0.00583 -0.00013 -0.00097 -0.00135 -0.00233 -0.00816 D61 3.13689 -0.00027 -0.00011 -0.00410 -0.00419 3.13270 D62 -3.14102 0.00002 -0.00117 0.00060 -0.00058 3.14158 D63 0.00169 -0.00013 -0.00030 -0.00215 -0.00245 -0.00075 D64 0.00469 -0.00001 0.00233 -0.00182 0.00052 0.00521 D65 -3.13626 -0.00049 -0.01119 0.01627 0.00512 -3.13114 D66 -3.13803 0.00013 0.00147 0.00091 0.00238 -3.13565 D67 0.00421 -0.00034 -0.01205 0.01900 0.00698 0.01119 Item Value Threshold Converged? Maximum Force 0.013941 0.000450 NO RMS Force 0.002856 0.000300 NO Maximum Displacement 0.484711 0.001800 NO RMS Displacement 0.136392 0.001200 NO Predicted change in Energy=-2.384727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012359 0.129834 -0.130186 2 6 0 0.057688 0.345306 1.387059 3 6 0 1.293576 0.100952 2.211912 4 6 0 2.423163 -0.572396 1.755833 5 6 0 3.496361 -0.790604 2.605409 6 6 0 3.463183 -0.320024 3.903953 7 6 0 2.351049 0.367902 4.365090 8 6 0 1.273554 0.570110 3.526805 9 1 0 0.400849 1.087220 3.873652 10 1 0 2.327220 0.737360 5.374478 11 1 0 4.303908 -0.480227 4.555621 12 1 0 4.362660 -1.316279 2.245775 13 1 0 2.475125 -0.911241 0.743052 14 8 0 -0.939345 0.766684 1.893101 15 6 0 -0.629959 -1.210886 -0.523624 16 6 0 -1.456678 -1.251230 -1.642236 17 6 0 -1.994843 -2.445649 -2.088245 18 6 0 -1.723057 -3.620647 -1.409573 19 6 0 -0.913539 -3.593490 -0.287880 20 6 0 -0.367531 -2.398228 0.151513 21 1 0 0.265522 -2.404560 1.019048 22 1 0 -0.706019 -4.502452 0.247689 23 1 0 -2.145510 -4.549595 -1.748440 24 1 0 -2.630508 -2.458510 -2.955536 25 1 0 -1.681081 -0.335915 -2.163426 26 8 0 1.258071 0.295990 -0.712644 27 1 0 1.197566 0.058890 -1.629217 28 1 0 -0.677988 0.913038 -0.470817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534069 0.000000 3 C 2.681740 1.505826 0.000000 4 C 3.159425 2.563912 1.391896 0.000000 5 C 4.543325 3.820882 2.408728 1.386054 0.000000 6 C 5.343786 4.286586 2.783418 2.399949 1.381580 7 C 5.084278 3.758814 2.413646 2.774452 2.397989 8 C 3.901411 2.471312 1.396228 2.400680 2.764305 9 H 4.137397 2.617507 2.128630 3.365893 3.836255 10 H 6.011992 4.604780 3.387515 3.849579 3.371841 11 H 6.399932 5.362059 3.859124 3.374094 2.133493 12 H 5.184325 4.693724 3.380676 2.134257 1.075242 13 H 2.834424 2.799582 2.139660 1.069225 2.127404 14 O 2.314860 1.194870 2.351760 3.621939 4.754789 15 C 1.527662 2.558379 3.592223 3.863308 5.195575 16 C 2.505930 3.744176 4.924099 5.202005 6.541196 17 C 3.794384 4.907143 5.982494 6.148561 7.410998 18 C 4.316182 5.169235 6.005459 6.041753 7.167395 19 C 3.834075 4.388943 4.976869 4.943416 5.972814 20 C 2.568384 3.038810 3.640113 3.700740 4.851362 21 H 2.796625 2.782157 2.959293 2.924909 3.944581 22 H 4.699151 5.038072 5.389609 5.245152 6.082488 23 H 5.391302 6.216550 7.009943 6.997915 8.057092 24 H 4.640778 5.826312 6.975084 7.161984 8.440648 25 H 2.671258 4.011648 5.308769 5.679906 7.053682 26 O 1.407430 2.419112 2.931268 2.864422 4.147300 27 H 1.927704 3.237171 3.842559 3.655020 4.892663 28 H 1.082820 2.077316 3.426891 4.096538 5.458090 6 7 8 9 10 6 C 0.000000 7 C 1.386626 0.000000 8 C 2.393544 1.380074 0.000000 9 H 3.370333 2.135933 1.072063 0.000000 10 H 2.137970 1.075143 2.133560 2.466938 0.000000 11 H 1.075711 2.137588 3.368192 4.260967 2.461776 12 H 2.133340 3.372617 3.839542 4.911491 4.260192 13 H 3.364089 3.843275 3.374531 4.254072 4.918320 14 O 4.960515 4.134785 2.757635 2.412767 4.774023 15 C 6.095153 5.939571 4.816771 5.067534 6.879548 16 C 7.472107 7.294404 6.122942 6.272462 8.216243 17 C 8.379426 8.273354 7.162822 7.332444 9.192607 18 C 8.125562 8.115023 7.135121 7.388333 9.023321 19 C 6.887869 6.928225 6.055639 6.399611 7.830778 20 C 5.751009 5.726813 4.785058 5.156848 6.661303 21 H 4.784663 4.819955 4.019159 4.512163 5.752568 22 H 6.945734 7.072412 6.356272 6.754051 7.933482 23 H 9.016444 9.043012 8.107379 8.358562 9.934444 24 H 9.421187 9.294949 8.150765 8.270377 10.206948 25 H 7.954671 7.705515 6.475298 6.542634 8.604557 26 O 5.153151 5.194531 4.248330 4.732334 6.196043 27 H 5.991041 6.112097 5.181861 5.654537 7.126583 28 H 6.148850 5.732210 4.461737 4.479804 6.574923 11 12 13 14 15 11 H 0.000000 12 H 2.457199 0.000000 13 H 4.250400 2.446430 0.000000 14 O 6.011281 5.707396 3.974501 0.000000 15 C 7.118682 5.710247 3.366868 3.138004 0.000000 16 C 8.496601 6.998968 4.611319 4.103440 1.391540 17 C 9.363659 7.776699 5.509199 5.223436 2.415696 18 C 9.042681 7.463754 5.440534 5.547120 2.790469 19 C 7.770049 6.280396 4.443009 4.875292 2.410974 20 C 6.700540 5.285002 3.262168 3.657427 1.390849 21 H 5.702541 4.413134 2.681142 3.503208 2.146295 22 H 7.735370 6.311541 4.823055 5.525000 3.381585 23 H 9.894238 8.292428 6.387130 6.555798 3.865753 24 H 10.412358 8.789921 6.491616 6.063925 3.387175 25 H 8.999251 7.545129 5.104181 4.268643 2.135271 26 O 6.134676 4.581498 2.248928 3.440945 2.423027 27 H 6.942062 5.188879 2.863734 4.180202 2.484856 28 H 7.212874 6.144742 3.839739 2.382821 2.125123 16 17 18 19 20 16 C 0.000000 17 C 1.383902 0.000000 18 C 2.395669 1.383867 0.000000 19 C 2.759613 2.393340 1.383565 0.000000 20 C 2.391523 2.768919 2.401822 1.385584 0.000000 21 H 3.373214 3.842683 3.366231 2.124100 1.073971 22 H 3.834807 3.368694 2.135055 1.075226 2.133444 23 H 3.371199 2.136530 1.075287 2.136615 3.376302 24 H 2.135453 1.075373 2.136359 3.369354 3.844275 25 H 1.076939 2.134262 3.370389 3.836481 3.367119 26 O 3.260045 4.471053 4.971206 4.474860 3.263152 27 H 2.959999 4.083491 4.702901 4.426717 3.414374 28 H 2.581208 3.953601 4.746339 4.516387 3.383513 21 22 23 24 25 21 H 0.000000 22 H 2.437219 0.000000 23 H 4.251263 2.461481 0.000000 24 H 4.918050 4.259343 2.462710 0.000000 25 H 4.265759 4.911644 4.259461 2.456472 0.000000 26 O 3.358108 5.273039 6.011401 5.266771 3.338067 27 H 3.735050 5.286988 5.694603 4.769756 2.954295 28 H 3.757176 5.463018 5.798819 4.620985 2.330452 26 27 28 26 O 0.000000 27 H 0.948674 0.000000 28 H 2.046351 2.364140 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671333 1.196998 -0.606005 2 6 0 0.537674 1.184861 0.338200 3 6 0 1.766031 0.342699 0.115907 4 6 0 1.853745 -0.690682 -0.812426 5 6 0 3.013694 -1.442800 -0.912344 6 6 0 4.100270 -1.156778 -0.108412 7 6 0 4.031903 -0.118357 0.807962 8 6 0 2.871546 0.619940 0.922398 9 1 0 2.798668 1.416165 1.636564 10 1 0 4.879045 0.106425 1.430661 11 1 0 5.003014 -1.734739 -0.198782 12 1 0 3.070439 -2.242495 -1.628874 13 1 0 1.032167 -0.899627 -1.464034 14 8 0 0.469916 1.929891 1.269893 15 6 0 -1.817264 0.303708 -0.134173 16 6 0 -3.121191 0.749833 -0.326861 17 6 0 -4.203427 -0.040074 0.019542 18 6 0 -3.995069 -1.288417 0.579286 19 6 0 -2.703988 -1.739382 0.789028 20 6 0 -1.621558 -0.951301 0.432494 21 1 0 -0.629109 -1.327573 0.596439 22 1 0 -2.536847 -2.705138 1.231171 23 1 0 -4.833323 -1.902022 0.856884 24 1 0 -5.204398 0.320069 -0.137880 25 1 0 -3.285608 1.726831 -0.749046 26 8 0 -0.278109 0.871034 -1.917485 27 1 0 -1.059072 0.790226 -2.449978 28 1 0 -1.015638 2.222988 -0.569960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1832602 0.3015471 0.2837620 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.1443641846 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.860846269 A.U. after 15 cycles Convg = 0.4928D-08 -V/T = 2.0012 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 0.002637821 -0.007255582 -0.001441519 2 6 0.003230444 0.004896466 -0.001668460 3 6 -0.002172554 -0.000038304 -0.000332029 4 6 -0.000215415 -0.000559551 -0.000470634 5 6 0.000725655 -0.000001405 -0.001239288 6 6 0.001383978 0.000359379 0.001364073 7 6 -0.000462221 0.000103096 0.000547960 8 6 -0.001929438 -0.000766466 -0.001118517 9 1 -0.000338920 0.000404059 0.000491555 10 1 -0.000436553 0.000203661 -0.000140645 11 1 -0.000093372 -0.000228065 0.000057975 12 1 -0.000244045 -0.000095480 -0.000266138 13 1 -0.000117236 -0.000869966 0.000289425 14 8 -0.000788551 -0.001239983 0.003807139 15 6 -0.001855962 0.002048500 0.001143777 16 6 0.001586371 0.001791051 0.001233999 17 6 -0.000845981 -0.000382988 -0.000813618 18 6 -0.001310512 -0.000881212 -0.000978075 19 6 0.001036439 0.000657870 0.001178618 20 6 0.001416567 -0.000469617 -0.000851925 21 1 -0.000151326 0.000654976 0.000649006 22 1 0.000199950 0.000104487 0.000104410 23 1 0.000050602 -0.000032309 -0.000007073 24 1 0.000069216 0.000287827 0.000022864 25 1 -0.000737776 -0.000507394 -0.000333638 26 8 -0.002393475 0.000465149 -0.001861368 27 1 0.001388065 0.000862630 0.000534720 28 1 0.000368228 0.000489171 0.000097405 ------------------------------------------------------------------- Cartesian Forces: Max 0.007255582 RMS 0.001449692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004612649 RMS 0.000961004 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 DE= -1.61D-03 DEPred=-2.38D-03 R= 6.75D-01 SS= 1.41D+00 RLast= 6.75D-01 DXNew= 1.2000D+00 2.0265D+00 Trust test= 6.75D-01 RLast= 6.75D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00239 0.00381 0.00431 0.01144 Eigenvalues --- 0.01288 0.01737 0.01759 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01774 Eigenvalues --- 0.01781 0.01832 0.04065 0.05368 0.06388 Eigenvalues --- 0.08229 0.15923 0.15991 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16011 0.16015 Eigenvalues --- 0.16048 0.16554 0.19301 0.20832 0.21997 Eigenvalues --- 0.22002 0.22020 0.22045 0.23518 0.23605 Eigenvalues --- 0.24847 0.25926 0.26598 0.27893 0.28486 Eigenvalues --- 0.30236 0.31956 0.34562 0.34737 0.34765 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34950 0.35165 0.38000 0.38182 Eigenvalues --- 0.38414 0.38864 0.40224 0.41533 0.41724 Eigenvalues --- 0.41763 0.41789 0.41790 0.41813 0.41849 Eigenvalues --- 0.50303 0.62815 0.82660 RFO step: Lambda=-9.12827239D-04 EMin= 1.84517701D-03 Quartic linear search produced a step of -0.05164. Iteration 1 RMS(Cart)= 0.10556494 RMS(Int)= 0.00328275 Iteration 2 RMS(Cart)= 0.00600071 RMS(Int)= 0.00003429 Iteration 3 RMS(Cart)= 0.00001691 RMS(Int)= 0.00003333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89897 0.00155 0.00049 0.00102 0.00151 2.90049 R2 2.88686 -0.00300 -0.00093 -0.00597 -0.00690 2.87996 R3 2.65966 -0.00020 -0.00077 0.00182 0.00105 2.66071 R4 2.04623 0.00010 0.00040 -0.00119 -0.00080 2.04544 R5 2.84560 -0.00341 -0.00140 -0.00914 -0.01053 2.83507 R6 2.25798 0.00183 0.00025 0.00070 0.00095 2.25893 R7 2.63030 0.00055 0.00008 -0.00047 -0.00038 2.62992 R8 2.63849 -0.00070 0.00003 -0.00267 -0.00265 2.63584 R9 2.61926 0.00049 0.00031 -0.00032 -0.00001 2.61925 R10 2.02054 0.00000 -0.00003 0.00141 0.00139 2.02193 R11 2.61081 0.00188 0.00030 0.00338 0.00368 2.61448 R12 2.03191 -0.00006 0.00004 -0.00028 -0.00024 2.03167 R13 2.62034 0.00137 0.00041 0.00189 0.00230 2.62264 R14 2.03280 0.00000 0.00003 -0.00015 -0.00012 2.03268 R15 2.60796 0.00034 0.00001 0.00053 0.00055 2.60851 R16 2.03173 -0.00005 0.00005 -0.00032 -0.00026 2.03146 R17 2.02591 0.00063 0.00024 0.00113 0.00137 2.02728 R18 2.62963 -0.00051 0.00005 -0.00144 -0.00139 2.62823 R19 2.62832 -0.00057 -0.00035 0.00005 -0.00030 2.62802 R20 2.61519 0.00109 0.00008 0.00197 0.00205 2.61725 R21 2.03512 -0.00012 0.00021 -0.00096 -0.00074 2.03438 R22 2.61513 0.00082 0.00044 0.00028 0.00072 2.61585 R23 2.03216 -0.00006 0.00004 -0.00029 -0.00025 2.03191 R24 2.61456 0.00191 0.00014 0.00343 0.00358 2.61813 R25 2.03200 0.00001 0.00003 -0.00005 -0.00003 2.03197 R26 2.61837 -0.00041 0.00025 -0.00172 -0.00146 2.61691 R27 2.03188 0.00000 0.00006 -0.00017 -0.00011 2.03177 R28 2.02951 0.00043 0.00014 0.00011 0.00025 2.02976 R29 1.79273 -0.00082 0.00000 -0.00209 -0.00210 1.79064 A1 1.97844 -0.00196 -0.00127 0.00313 0.00180 1.98024 A2 1.92998 0.00143 0.00153 -0.00095 0.00051 1.93049 A3 1.81069 -0.00055 -0.00031 -0.00804 -0.00835 1.80234 A4 1.94116 0.00151 -0.00019 0.01344 0.01322 1.95437 A5 1.88100 0.00051 0.00039 -0.00496 -0.00456 1.87645 A6 1.91697 -0.00114 -0.00018 -0.00466 -0.00483 1.91214 A7 2.16090 0.00246 0.00107 -0.00297 -0.00204 2.15886 A8 2.01562 0.00221 0.00044 0.01222 0.01252 2.02814 A9 2.10608 -0.00461 -0.00149 -0.00828 -0.00991 2.09617 A10 2.17133 0.00189 0.00065 -0.00036 0.00025 2.17158 A11 2.03708 -0.00283 -0.00104 -0.00357 -0.00465 2.03243 A12 2.07461 0.00093 0.00038 0.00367 0.00400 2.07861 A13 2.09865 -0.00038 -0.00027 -0.00117 -0.00145 2.09720 A14 2.09800 0.00045 0.00016 0.00121 0.00137 2.09937 A15 2.08641 -0.00008 0.00012 -0.00003 0.00010 2.08651 A16 2.09889 -0.00008 0.00008 -0.00053 -0.00046 2.09843 A17 2.08953 -0.00032 -0.00030 -0.00080 -0.00111 2.08842 A18 2.09467 0.00040 0.00022 0.00144 0.00166 2.09632 A19 2.09534 -0.00048 -0.00010 -0.00044 -0.00055 2.09479 A20 2.09428 0.00022 0.00006 0.00005 0.00010 2.09438 A21 2.09354 0.00026 0.00004 0.00045 0.00048 2.09402 A22 2.09080 0.00015 0.00006 0.00033 0.00039 2.09119 A23 2.09495 0.00043 0.00026 0.00152 0.00178 2.09673 A24 2.09742 -0.00058 -0.00033 -0.00184 -0.00217 2.09525 A25 2.10785 -0.00014 -0.00014 -0.00165 -0.00180 2.10605 A26 2.06967 0.00042 0.00021 0.00188 0.00209 2.07176 A27 2.10565 -0.00028 -0.00006 -0.00022 -0.00028 2.10537 A28 2.06310 0.00103 -0.00040 0.00254 0.00214 2.06524 A29 2.15067 -0.00190 0.00013 -0.00408 -0.00395 2.14672 A30 2.06867 0.00087 0.00022 0.00149 0.00172 2.07038 A31 2.11195 -0.00022 -0.00005 -0.00048 -0.00054 2.11141 A32 2.08081 0.00102 0.00059 0.00254 0.00312 2.08393 A33 2.09042 -0.00080 -0.00054 -0.00208 -0.00263 2.08779 A34 2.09253 -0.00019 -0.00001 -0.00021 -0.00022 2.09232 A35 2.09453 -0.00020 -0.00019 -0.00083 -0.00101 2.09351 A36 2.09608 0.00039 0.00019 0.00103 0.00123 2.09731 A37 2.08960 -0.00046 -0.00018 -0.00062 -0.00080 2.08880 A38 2.09648 0.00026 0.00013 0.00035 0.00048 2.09697 A39 2.09708 0.00020 0.00005 0.00028 0.00032 2.09740 A40 2.09971 0.00008 0.00010 0.00024 0.00034 2.10004 A41 2.09457 0.00020 0.00014 0.00051 0.00065 2.09522 A42 2.08891 -0.00028 -0.00024 -0.00075 -0.00100 2.08791 A43 2.10381 -0.00006 -0.00008 -0.00035 -0.00044 2.10338 A44 2.10408 -0.00055 -0.00012 -0.00168 -0.00182 2.10226 A45 2.07528 0.00061 0.00018 0.00209 0.00225 2.07753 A46 1.88890 0.00262 0.00129 0.00883 0.01013 1.89903 D1 1.71532 -0.00037 0.00398 -0.03432 -0.03041 1.68491 D2 -1.46276 0.00134 0.00477 -0.00441 0.00044 -1.46232 D3 -0.47822 -0.00201 0.00401 -0.05392 -0.04998 -0.52820 D4 2.62688 -0.00031 0.00480 -0.02401 -0.01913 2.60775 D5 -2.53261 -0.00106 0.00366 -0.04358 -0.04001 -2.57262 D6 0.57249 0.00065 0.00445 -0.01367 -0.00916 0.56334 D7 2.48106 -0.00140 0.01260 -0.16053 -0.14794 2.33311 D8 -0.70275 -0.00152 0.01151 -0.16198 -0.15050 -0.85325 D9 -1.61456 0.00019 0.01351 -0.14855 -0.13501 -1.74957 D10 1.48481 0.00008 0.01241 -0.15000 -0.13756 1.34725 D11 0.48758 0.00002 0.01343 -0.14938 -0.13596 0.35162 D12 -2.69623 -0.00009 0.01233 -0.15083 -0.13851 -2.83474 D13 3.02957 0.00027 0.00481 0.02222 0.02705 3.05661 D14 0.81520 0.00061 0.00545 0.00862 0.01404 0.82924 D15 -1.26558 -0.00024 0.00520 0.00933 0.01454 -1.25105 D16 -0.21716 0.00053 0.00187 0.04233 0.04411 -0.17306 D17 2.94440 0.00097 0.00237 0.05842 0.06066 3.00506 D18 2.96273 -0.00141 0.00101 0.01053 0.01166 2.97439 D19 -0.15890 -0.00097 0.00151 0.02661 0.02821 -0.13068 D20 -3.10143 -0.00004 -0.00080 0.00284 0.00206 -3.09936 D21 0.05711 -0.00020 -0.00199 0.00213 0.00016 0.05727 D22 0.01980 -0.00054 -0.00133 -0.01365 -0.01499 0.00480 D23 -3.10485 -0.00069 -0.00252 -0.01435 -0.01690 -3.12175 D24 3.11881 0.00000 0.00022 -0.00465 -0.00442 3.11439 D25 -0.01773 -0.00016 -0.00012 -0.00747 -0.00758 -0.02530 D26 -0.00396 0.00040 0.00069 0.01055 0.01125 0.00728 D27 -3.14051 0.00024 0.00035 0.00773 0.00809 -3.13242 D28 -0.02079 0.00032 0.00097 0.00756 0.00852 -0.01227 D29 3.13597 0.00003 0.00023 -0.00049 -0.00027 3.13571 D30 3.10397 0.00047 0.00216 0.00827 0.01043 3.11439 D31 -0.02246 0.00019 0.00142 0.00022 0.00164 -0.02082 D32 0.00565 0.00007 0.00005 0.00198 0.00202 0.00767 D33 -3.12720 -0.00023 -0.00060 -0.00717 -0.00777 -3.13497 D34 3.13203 0.00035 0.00079 0.01004 0.01083 -3.14033 D35 -0.00083 0.00005 0.00014 0.00089 0.00104 0.00021 D36 0.01018 -0.00021 -0.00069 -0.00512 -0.00580 0.00438 D37 -3.13734 -0.00014 -0.00048 -0.00307 -0.00354 -3.14088 D38 -3.14015 0.00009 -0.00004 0.00403 0.00399 -3.13617 D39 -0.00448 0.00016 0.00017 0.00608 0.00625 0.00177 D40 -0.01098 -0.00003 0.00031 -0.00123 -0.00091 -0.01188 D41 3.12546 0.00013 0.00066 0.00165 0.00232 3.12778 D42 3.13655 -0.00011 0.00011 -0.00330 -0.00318 3.13336 D43 -0.01020 0.00006 0.00045 -0.00042 0.00004 -0.01016 D44 3.08696 0.00002 -0.00047 0.00373 0.00325 3.09021 D45 -0.05848 -0.00024 -0.00143 -0.00325 -0.00470 -0.06318 D46 -0.01444 0.00020 0.00058 0.00525 0.00583 -0.00861 D47 3.12330 -0.00007 -0.00039 -0.00173 -0.00212 3.12119 D48 -3.09326 -0.00002 0.00066 -0.00183 -0.00117 -3.09443 D49 0.04300 0.00030 0.00197 0.00948 0.01143 0.05443 D50 0.00599 -0.00012 -0.00046 -0.00326 -0.00372 0.00227 D51 -3.14094 0.00019 0.00085 0.00804 0.00888 -3.13205 D52 0.01166 -0.00013 -0.00039 -0.00305 -0.00344 0.00822 D53 -3.13983 -0.00013 -0.00043 -0.00321 -0.00363 3.13972 D54 -3.12607 0.00013 0.00057 0.00395 0.00451 -3.12155 D55 0.00563 0.00014 0.00053 0.00380 0.00432 0.00995 D56 -0.00020 -0.00002 0.00007 -0.00124 -0.00117 -0.00136 D57 3.13326 0.00004 0.00018 0.00042 0.00060 3.13385 D58 -3.13189 -0.00003 0.00011 -0.00107 -0.00096 -3.13285 D59 0.00157 0.00004 0.00022 0.00059 0.00080 0.00237 D60 -0.00816 0.00010 0.00004 0.00320 0.00325 -0.00491 D61 3.13270 0.00002 0.00021 -0.00129 -0.00109 3.13161 D62 3.14158 0.00003 -0.00006 0.00154 0.00148 -3.14012 D63 -0.00075 -0.00005 0.00010 -0.00295 -0.00285 -0.00360 D64 0.00521 -0.00002 0.00015 -0.00092 -0.00076 0.00444 D65 -3.13114 -0.00032 -0.00114 -0.01202 -0.01318 3.13887 D66 -3.13565 0.00006 -0.00001 0.00356 0.00355 -3.13210 D67 0.01119 -0.00024 -0.00130 -0.00755 -0.00886 0.00233 Item Value Threshold Converged? Maximum Force 0.004613 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.430774 0.001800 NO RMS Displacement 0.106738 0.001200 NO Predicted change in Energy=-5.264731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043124 0.132625 -0.182472 2 6 0 0.092011 0.399540 1.328222 3 6 0 1.294331 0.126806 2.183091 4 6 0 2.419727 -0.572741 1.757737 5 6 0 3.461631 -0.817506 2.638452 6 6 0 3.395804 -0.355669 3.940957 7 6 0 2.279986 0.347589 4.372794 8 6 0 1.235292 0.579852 3.500971 9 1 0 0.361169 1.110974 3.824543 10 1 0 2.227241 0.707828 5.384267 11 1 0 4.209202 -0.542474 4.619562 12 1 0 4.324835 -1.363453 2.302755 13 1 0 2.492991 -0.913177 0.746032 14 8 0 -0.899435 0.855629 1.816008 15 6 0 -0.590272 -1.206125 -0.541861 16 6 0 -1.536364 -1.236279 -1.560847 17 6 0 -2.102044 -2.431349 -1.973164 18 6 0 -1.732940 -3.616595 -1.360710 19 6 0 -0.797387 -3.598485 -0.338995 20 6 0 -0.227797 -2.403089 0.066339 21 1 0 0.493478 -2.412731 0.862182 22 1 0 -0.513199 -4.514453 0.147028 23 1 0 -2.174672 -4.546013 -1.672586 24 1 0 -2.833319 -2.435346 -2.761429 25 1 0 -1.840127 -0.314864 -2.027400 26 8 0 1.321512 0.280942 -0.753567 27 1 0 1.277461 0.037928 -1.668381 28 1 0 -0.611163 0.911993 -0.551363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534871 0.000000 3 C 2.676086 1.500252 0.000000 4 C 3.148046 2.558920 1.391693 0.000000 5 C 4.532830 3.814739 2.407544 1.386049 0.000000 6 C 5.336812 4.279226 2.781918 2.401311 1.383526 7 C 5.079391 3.749581 2.411444 2.775799 2.400348 8 C 3.897311 2.461797 1.394828 2.402128 2.766429 9 H 4.136965 2.609636 2.129258 3.368121 3.839102 10 H 6.007479 4.594100 3.384588 3.850796 3.374886 11 H 6.393082 5.354584 3.857564 3.375379 2.135252 12 H 5.171813 4.687713 3.379222 2.133473 1.075115 13 H 2.820935 2.797655 2.140909 1.069958 2.128067 14 O 2.324882 1.195374 2.340628 3.613927 4.742857 15 C 1.524009 2.557514 3.571246 3.840498 5.165592 16 C 2.503717 3.697868 4.887525 5.206144 6.541363 17 C 3.792398 4.871032 5.945920 6.149833 7.404456 18 C 4.312690 5.166250 5.977955 6.019502 7.128237 19 C 3.827811 4.422085 4.961249 4.888889 5.893918 20 C 2.562255 3.090203 3.632889 3.635985 4.768828 21 H 2.788002 2.878756 2.972443 2.810342 3.809175 22 H 4.691844 5.090071 5.380892 5.170448 5.972762 23 H 5.387830 6.212985 6.981079 6.975852 8.015905 24 H 4.638903 5.772294 6.931839 7.175420 8.450001 25 H 2.674068 3.937477 5.267650 5.704395 7.080357 26 O 1.407986 2.420658 2.940826 2.870801 4.158424 27 H 1.934033 3.242789 3.852534 3.662782 4.904200 28 H 1.082398 2.071208 3.424129 4.089336 5.454698 6 7 8 9 10 6 C 0.000000 7 C 1.387842 0.000000 8 C 2.395120 1.380365 0.000000 9 H 3.372477 2.136632 1.072791 0.000000 10 H 2.140026 1.075003 2.132403 2.465257 0.000000 11 H 1.075647 2.138920 3.369718 4.263016 2.464994 12 H 2.135984 3.375519 3.841539 4.914190 4.264483 13 H 3.366516 3.845556 3.376482 4.256651 4.920518 14 O 4.942847 4.111445 2.733535 2.385065 4.746622 15 C 6.058691 5.899682 4.781934 5.033852 6.835247 16 C 7.441210 7.230578 6.049993 6.173544 8.135040 17 C 8.337362 8.197308 7.083170 7.226954 9.095544 18 C 8.065068 8.043096 7.075063 7.322707 8.937471 19 C 6.812980 6.873331 6.027904 6.391893 7.774859 20 C 5.686394 5.692167 4.778626 5.178766 6.632147 21 H 4.704664 4.809925 4.058208 4.605387 5.761344 22 H 6.853443 7.021284 6.344927 6.777467 7.887388 23 H 8.949919 8.963143 8.041644 8.285554 9.837625 24 H 9.383444 9.208027 8.053737 8.133644 10.091639 25 H 7.939643 7.640462 6.389179 6.412796 8.515996 26 O 5.171703 5.215620 4.265897 4.750821 6.218970 27 H 6.008907 6.131618 5.197852 5.671263 7.147775 28 H 6.151722 5.737998 4.465549 4.487045 6.582547 11 12 13 14 15 11 H 0.000000 12 H 2.460685 0.000000 13 H 4.252885 2.445769 0.000000 14 O 5.992727 5.696862 3.972667 0.000000 15 C 7.079243 5.681098 3.354252 3.147373 0.000000 16 C 8.467015 7.021200 4.654223 4.023047 1.390802 17 C 9.320070 7.792859 5.550966 5.158325 2.415627 18 C 8.973457 7.429284 5.441078 5.548608 2.790442 19 C 7.680653 6.181534 4.383463 4.949099 2.409863 20 C 6.624250 5.177727 3.175612 3.759213 1.390690 21 H 5.605567 4.225581 2.502041 3.678610 2.145169 22 H 7.621105 6.162997 4.729183 5.636706 3.380170 23 H 9.816990 8.256853 6.390171 6.555475 3.865710 24 H 10.375890 8.833690 6.556590 5.960148 3.386551 25 H 8.990456 7.606348 5.179365 4.126347 2.136190 26 O 6.155265 4.589672 2.246571 3.444647 2.431277 27 H 6.962054 5.198103 2.865572 4.189091 2.511004 28 H 7.217330 6.139032 3.827565 2.385524 2.118242 16 17 18 19 20 16 C 0.000000 17 C 1.384987 0.000000 18 C 2.396789 1.384249 0.000000 19 C 2.760258 2.394753 1.385456 0.000000 20 C 2.391971 2.770049 2.403023 1.384810 0.000000 21 H 3.372738 3.843990 3.368601 2.124892 1.074102 22 H 3.835379 3.370307 2.137100 1.075165 2.132094 23 H 3.372574 2.137153 1.075273 2.138502 3.377322 24 H 2.135709 1.075241 2.137334 3.371365 3.845264 25 H 1.076545 2.133319 3.370072 3.836689 3.368090 26 O 3.334834 4.534829 4.988897 4.439769 3.205718 27 H 3.090757 4.196579 4.744756 4.392693 3.351659 28 H 2.547573 3.927108 4.735138 4.519313 3.393861 21 22 23 24 25 21 H 0.000000 22 H 2.437637 0.000000 23 H 4.253817 2.464242 0.000000 24 H 4.919212 4.262015 2.464611 0.000000 25 H 4.265728 4.911764 4.259158 2.453909 0.000000 26 O 3.248409 5.212777 6.030538 5.354657 3.460289 27 H 3.608893 5.217887 5.738445 4.920402 3.157961 28 H 3.777847 5.472080 5.787187 4.585526 2.279083 26 27 28 26 O 0.000000 27 H 0.947565 0.000000 28 H 2.043121 2.361910 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676647 1.177633 -0.669406 2 6 0 0.535005 1.221628 0.271760 3 6 0 1.754945 0.365774 0.098505 4 6 0 1.852504 -0.692246 -0.800319 5 6 0 3.006887 -1.457641 -0.852319 6 6 0 4.074187 -1.165801 -0.021751 7 6 0 3.988301 -0.109282 0.874071 8 6 0 2.834000 0.645056 0.937067 9 1 0 2.748784 1.456658 1.633430 10 1 0 4.816759 0.119473 1.519796 11 1 0 4.970565 -1.758458 -0.069516 12 1 0 3.071455 -2.276490 -1.545997 13 1 0 1.043339 -0.911951 -1.464994 14 8 0 0.470525 1.996910 1.179339 15 6 0 -1.805821 0.287865 -0.163559 16 6 0 -3.105250 0.781747 -0.207066 17 6 0 -4.179016 -0.001836 0.181796 18 6 0 -3.963432 -1.293395 0.630732 19 6 0 -2.672736 -1.793910 0.686210 20 6 0 -1.601553 -1.010892 0.289789 21 1 0 -0.609424 -1.418890 0.343761 22 1 0 -2.497635 -2.793057 1.042616 23 1 0 -4.793267 -1.903047 0.940425 24 1 0 -5.176679 0.397308 0.143136 25 1 0 -3.275891 1.791871 -0.537945 26 8 0 -0.277924 0.832029 -1.974780 27 1 0 -1.050450 0.738523 -2.515465 28 1 0 -1.036611 2.198368 -0.658780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1613831 0.3060804 0.2856627 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.0786870459 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.861454787 A.U. after 14 cycles Convg = 0.5453D-08 -V/T = 2.0012 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 0.001113126 -0.001381252 -0.001747447 2 6 0.001655495 0.000766042 -0.000222258 3 6 -0.000960761 -0.001327437 -0.000085074 4 6 0.000913108 0.000131398 -0.000013466 5 6 0.000189945 -0.000002780 0.000291541 6 6 0.000140918 -0.000164696 0.000376920 7 6 0.000433733 -0.000112739 -0.000055386 8 6 -0.000243438 0.000338420 0.000218750 9 1 0.000305602 -0.000047934 0.000093893 10 1 -0.000156505 -0.000018910 0.000069437 11 1 0.000048365 0.000052173 -0.000030890 12 1 0.000074240 0.000090447 -0.000087208 13 1 0.000210768 0.000092734 0.000724911 14 8 -0.001409991 -0.000174464 -0.000367163 15 6 -0.001287356 0.001883612 -0.000168613 16 6 0.000535258 0.000841893 0.001127794 17 6 -0.000452311 -0.000773828 0.000154903 18 6 -0.000449020 0.000036797 -0.000614608 19 6 0.000253494 0.000420614 0.000540813 20 6 0.000754576 -0.001001113 -0.000018993 21 1 -0.000110702 0.000277698 -0.000026669 22 1 0.000133340 -0.000068487 -0.000045266 23 1 0.000076696 -0.000045577 0.000023208 24 1 0.000040888 0.000146653 -0.000050588 25 1 -0.000089200 -0.000454793 -0.000331741 26 8 -0.001661812 -0.000386887 0.001084098 27 1 -0.000049518 0.000261240 -0.000475484 28 1 -0.000008939 0.000621176 -0.000365412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883612 RMS 0.000628122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003687106 RMS 0.000641949 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -6.09D-04 DEPred=-5.26D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 3.68D-01 DXNew= 2.0182D+00 1.1041D+00 Trust test= 1.16D+00 RLast= 3.68D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 0 1 1 0 0 Eigenvalues --- 0.00094 0.00239 0.00377 0.00550 0.01146 Eigenvalues --- 0.01347 0.01736 0.01755 0.01760 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01772 Eigenvalues --- 0.01779 0.01903 0.04002 0.05423 0.06408 Eigenvalues --- 0.08136 0.15838 0.15961 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16048 0.16454 0.19203 0.20330 0.21967 Eigenvalues --- 0.21999 0.22002 0.22029 0.23531 0.23639 Eigenvalues --- 0.24859 0.25632 0.26788 0.28004 0.28374 Eigenvalues --- 0.31591 0.33871 0.34552 0.34737 0.34768 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.35165 0.35712 0.37984 0.38185 Eigenvalues --- 0.38395 0.39896 0.41128 0.41502 0.41612 Eigenvalues --- 0.41761 0.41785 0.41790 0.41812 0.44141 Eigenvalues --- 0.50979 0.59723 0.82186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.53758489D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46944 -0.46944 Iteration 1 RMS(Cart)= 0.22814623 RMS(Int)= 0.05654454 Iteration 2 RMS(Cart)= 0.14867794 RMS(Int)= 0.01340213 Iteration 3 RMS(Cart)= 0.04485115 RMS(Int)= 0.00086572 Iteration 4 RMS(Cart)= 0.00109855 RMS(Int)= 0.00059362 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00059362 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90049 0.00087 0.00071 0.00621 0.00693 2.90741 R2 2.87996 -0.00100 -0.00324 0.00453 0.00129 2.88125 R3 2.66071 -0.00181 0.00049 0.00142 0.00191 2.66262 R4 2.04544 0.00058 -0.00037 -0.00029 -0.00067 2.04477 R5 2.83507 0.00180 -0.00494 0.01691 0.01196 2.84703 R6 2.25893 0.00095 0.00045 0.00082 0.00126 2.26019 R7 2.62992 0.00102 -0.00018 0.00394 0.00376 2.63367 R8 2.63584 0.00074 -0.00124 0.00013 -0.00111 2.63473 R9 2.61925 0.00053 0.00000 -0.00168 -0.00169 2.61756 R10 2.02193 -0.00070 0.00065 -0.00471 -0.00406 2.01787 R11 2.61448 -0.00011 0.00173 -0.00038 0.00134 2.61583 R12 2.03167 0.00004 -0.00011 -0.00082 -0.00094 2.03074 R13 2.62264 -0.00023 0.00108 -0.00389 -0.00281 2.61984 R14 2.03268 0.00001 -0.00006 -0.00066 -0.00072 2.03196 R15 2.60851 0.00041 0.00026 0.00040 0.00066 2.60917 R16 2.03146 0.00007 -0.00012 -0.00085 -0.00097 2.03049 R17 2.02728 -0.00024 0.00065 -0.00286 -0.00222 2.02507 R18 2.62823 -0.00050 -0.00065 -0.00429 -0.00495 2.62329 R19 2.62802 0.00058 -0.00014 0.00456 0.00443 2.63245 R20 2.61725 0.00072 0.00096 0.00205 0.00300 2.62025 R21 2.03438 -0.00022 -0.00035 -0.00380 -0.00415 2.03023 R22 2.61585 -0.00014 0.00034 -0.00583 -0.00550 2.61035 R23 2.03191 0.00001 -0.00012 -0.00096 -0.00108 2.03083 R24 2.61813 0.00051 0.00168 0.00225 0.00393 2.62206 R25 2.03197 0.00000 -0.00001 -0.00056 -0.00057 2.03140 R26 2.61691 -0.00031 -0.00069 -0.00567 -0.00635 2.61056 R27 2.03177 0.00007 -0.00005 -0.00069 -0.00074 2.03103 R28 2.02976 -0.00010 0.00012 -0.00569 -0.00557 2.02419 R29 1.79064 0.00039 -0.00098 -0.00368 -0.00466 1.78597 A1 1.98024 -0.00174 0.00085 0.00691 0.00733 1.98758 A2 1.93049 0.00101 0.00024 0.00927 0.00903 1.93952 A3 1.80234 0.00002 -0.00392 -0.01695 -0.02087 1.78147 A4 1.95437 0.00073 0.00620 0.01784 0.02375 1.97813 A5 1.87645 0.00036 -0.00214 -0.00469 -0.00670 1.86974 A6 1.91214 -0.00045 -0.00227 -0.01701 -0.01918 1.89296 A7 2.15886 0.00369 -0.00096 0.04226 0.03729 2.19615 A8 2.02814 -0.00292 0.00588 -0.02427 -0.02248 2.00566 A9 2.09617 -0.00076 -0.00465 -0.01724 -0.02590 2.07027 A10 2.17158 0.00236 0.00012 0.02558 0.02568 2.19726 A11 2.03243 -0.00114 -0.00218 -0.01429 -0.01649 2.01595 A12 2.07861 -0.00121 0.00188 -0.01100 -0.00915 2.06946 A13 2.09720 0.00044 -0.00068 0.00530 0.00460 2.10180 A14 2.09937 0.00008 0.00064 0.00456 0.00521 2.10458 A15 2.08651 -0.00052 0.00005 -0.00986 -0.00981 2.07671 A16 2.09843 0.00026 -0.00022 0.00245 0.00220 2.10063 A17 2.08842 -0.00017 -0.00052 -0.00176 -0.00229 2.08612 A18 2.09632 -0.00009 0.00078 -0.00066 0.00010 2.09642 A19 2.09479 -0.00033 -0.00026 -0.00507 -0.00535 2.08944 A20 2.09438 0.00014 0.00005 0.00204 0.00208 2.09645 A21 2.09402 0.00019 0.00023 0.00303 0.00325 2.09727 A22 2.09119 0.00030 0.00018 0.00236 0.00254 2.09373 A23 2.09673 -0.00003 0.00084 0.00106 0.00190 2.09863 A24 2.09525 -0.00027 -0.00102 -0.00341 -0.00443 2.09083 A25 2.10605 0.00054 -0.00084 0.00608 0.00523 2.11128 A26 2.07176 -0.00006 0.00098 0.00246 0.00344 2.07520 A27 2.10537 -0.00047 -0.00013 -0.00854 -0.00867 2.09670 A28 2.06524 0.00128 0.00100 0.00354 0.00454 2.06978 A29 2.14672 -0.00125 -0.00185 0.00144 -0.00042 2.14630 A30 2.07038 -0.00003 0.00081 -0.00475 -0.00395 2.06643 A31 2.11141 -0.00006 -0.00025 0.00308 0.00279 2.11421 A32 2.08393 0.00052 0.00146 0.00718 0.00863 2.09255 A33 2.08779 -0.00046 -0.00123 -0.01031 -0.01156 2.07623 A34 2.09232 0.00012 -0.00010 0.00087 0.00074 2.09306 A35 2.09351 -0.00021 -0.00048 -0.00209 -0.00258 2.09094 A36 2.09731 0.00010 0.00058 0.00131 0.00188 2.09919 A37 2.08880 -0.00015 -0.00037 -0.00263 -0.00301 2.08579 A38 2.09697 0.00016 0.00023 0.00151 0.00174 2.09871 A39 2.09740 -0.00001 0.00015 0.00113 0.00128 2.09868 A40 2.10004 0.00000 0.00016 0.00196 0.00212 2.10216 A41 2.09522 0.00002 0.00030 -0.00108 -0.00079 2.09443 A42 2.08791 -0.00002 -0.00047 -0.00088 -0.00136 2.08655 A43 2.10338 0.00012 -0.00021 0.00158 0.00132 2.10470 A44 2.10226 -0.00033 -0.00086 -0.00249 -0.00341 2.09884 A45 2.07753 0.00021 0.00106 0.00083 0.00182 2.07935 A46 1.89903 0.00009 0.00475 0.00665 0.01140 1.91043 D1 1.68491 0.00022 -0.01428 0.04017 0.02585 1.71076 D2 -1.46232 0.00068 0.00020 0.19398 0.19424 -1.26808 D3 -0.52820 -0.00022 -0.02346 0.00299 -0.02052 -0.54873 D4 2.60775 0.00024 -0.00898 0.15680 0.14787 2.75562 D5 -2.57262 -0.00016 -0.01878 0.02773 0.00889 -2.56373 D6 0.56334 0.00030 -0.00430 0.18153 0.17728 0.74062 D7 2.33311 -0.00074 -0.06945 -0.40671 -0.47629 1.85682 D8 -0.85325 -0.00072 -0.07065 -0.40086 -0.47163 -1.32488 D9 -1.74957 -0.00017 -0.06338 -0.37362 -0.43687 -2.18644 D10 1.34725 -0.00016 -0.06458 -0.36778 -0.43221 0.91505 D11 0.35162 -0.00006 -0.06383 -0.38695 -0.45080 -0.09918 D12 -2.83474 -0.00004 -0.06502 -0.38110 -0.44613 3.00231 D13 3.05661 -0.00021 0.01270 0.11421 0.12705 -3.09952 D14 0.82924 0.00073 0.00659 0.08357 0.08995 0.91918 D15 -1.25105 0.00011 0.00683 0.08939 0.09630 -1.15475 D16 -0.17306 0.00061 0.02071 0.32608 0.34645 0.17339 D17 3.00506 0.00039 0.02848 0.31712 0.34524 -2.93288 D18 2.97439 0.00014 0.00547 0.16658 0.17241 -3.13639 D19 -0.13068 -0.00009 0.01324 0.15762 0.17120 0.04052 D20 -3.09936 -0.00015 0.00097 -0.01233 -0.01135 -3.11072 D21 0.05727 -0.00012 0.00007 -0.01151 -0.01143 0.04584 D22 0.00480 0.00008 -0.00704 -0.00319 -0.01022 -0.00542 D23 -3.12175 0.00012 -0.00793 -0.00237 -0.01030 -3.13204 D24 3.11439 0.00014 -0.00207 0.00472 0.00264 3.11703 D25 -0.02530 0.00016 -0.00356 0.00542 0.00186 -0.02344 D26 0.00728 -0.00015 0.00528 -0.00455 0.00074 0.00802 D27 -3.13242 -0.00013 0.00380 -0.00384 -0.00004 -3.13246 D28 -0.01227 0.00003 0.00400 0.00782 0.01184 -0.00043 D29 3.13571 0.00006 -0.00013 0.00208 0.00198 3.13769 D30 3.11439 0.00000 0.00490 0.00714 0.01204 3.12643 D31 -0.02082 0.00003 0.00077 0.00140 0.00218 -0.01863 D32 0.00767 -0.00008 0.00095 -0.00480 -0.00383 0.00384 D33 -3.13497 0.00001 -0.00365 -0.00675 -0.01039 3.13783 D34 -3.14033 -0.00012 0.00508 0.00097 0.00607 -3.13426 D35 0.00021 -0.00002 0.00049 -0.00099 -0.00048 -0.00027 D36 0.00438 0.00002 -0.00272 -0.00294 -0.00566 -0.00128 D37 -3.14088 0.00003 -0.00166 0.00026 -0.00139 3.14091 D38 -3.13617 -0.00008 0.00187 -0.00099 0.00090 -3.13526 D39 0.00177 -0.00007 0.00293 0.00221 0.00516 0.00693 D40 -0.01188 0.00009 -0.00043 0.00758 0.00716 -0.00473 D41 3.12778 0.00008 0.00109 0.00688 0.00796 3.13574 D42 3.13336 0.00008 -0.00149 0.00438 0.00290 3.13627 D43 -0.01016 0.00006 0.00002 0.00367 0.00370 -0.00645 D44 3.09021 0.00005 0.00153 0.01696 0.01849 3.10870 D45 -0.06318 0.00009 -0.00220 0.01119 0.00893 -0.05425 D46 -0.00861 0.00008 0.00274 0.01123 0.01396 0.00535 D47 3.12119 0.00011 -0.00099 0.00546 0.00440 3.12559 D48 -3.09443 -0.00007 -0.00055 -0.00868 -0.00924 -3.10367 D49 0.05443 -0.00002 0.00537 0.00430 0.00964 0.06407 D50 0.00227 -0.00002 -0.00175 -0.00262 -0.00438 -0.00211 D51 -3.13205 0.00002 0.00417 0.01036 0.01450 -3.11755 D52 0.00822 -0.00010 -0.00162 -0.01224 -0.01387 -0.00565 D53 3.13972 0.00002 -0.00170 -0.00217 -0.00389 3.13584 D54 -3.12155 -0.00014 0.00212 -0.00658 -0.00453 -3.12608 D55 0.00995 -0.00002 0.00203 0.00349 0.00545 0.01540 D56 -0.00136 0.00007 -0.00055 0.00452 0.00395 0.00259 D57 3.13385 0.00009 0.00028 0.00825 0.00852 -3.14081 D58 -3.13285 -0.00005 -0.00045 -0.00555 -0.00605 -3.13890 D59 0.00237 -0.00003 0.00038 -0.00182 -0.00147 0.00089 D60 -0.00491 -0.00001 0.00152 0.00399 0.00551 0.00060 D61 3.13161 0.00004 -0.00051 0.00184 0.00132 3.13294 D62 -3.14012 -0.00004 0.00070 0.00026 0.00094 -3.13919 D63 -0.00360 0.00002 -0.00134 -0.00189 -0.00325 -0.00686 D64 0.00444 -0.00001 -0.00036 -0.00493 -0.00527 -0.00083 D65 3.13887 -0.00006 -0.00619 -0.01775 -0.02396 3.11491 D66 -3.13210 -0.00007 0.00167 -0.00278 -0.00111 -3.13320 D67 0.00233 -0.00011 -0.00416 -0.01560 -0.01979 -0.01747 Item Value Threshold Converged? Maximum Force 0.003687 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 1.376750 0.001800 NO RMS Displacement 0.386762 0.001200 NO Predicted change in Energy=-9.675102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290783 0.006980 -0.373058 2 6 0 0.298452 0.451120 1.099957 3 6 0 1.399586 0.189326 2.094320 4 6 0 2.662565 -0.320830 1.799409 5 6 0 3.579677 -0.551669 2.811473 6 6 0 3.252210 -0.277631 4.128203 7 6 0 1.997321 0.226266 4.433698 8 6 0 1.081520 0.453810 3.425780 9 1 0 0.108871 0.838186 3.659395 10 1 0 1.733961 0.441406 5.452956 11 1 0 3.965878 -0.461550 4.911178 12 1 0 4.548139 -0.948745 2.568126 13 1 0 2.943149 -0.526855 0.789929 14 8 0 -0.737491 0.898111 1.496869 15 6 0 -0.494649 -1.274903 -0.627136 16 6 0 -1.728200 -1.184284 -1.257370 17 6 0 -2.469293 -2.319277 -1.549197 18 6 0 -1.978216 -3.567034 -1.217468 19 6 0 -0.744876 -3.671489 -0.590400 20 6 0 -0.010377 -2.538754 -0.297441 21 1 0 0.927758 -2.642000 0.209130 22 1 0 -0.358792 -4.637824 -0.321557 23 1 0 -2.548071 -4.450455 -1.441945 24 1 0 -3.424208 -2.223904 -2.032885 25 1 0 -2.131361 -0.220808 -1.509166 26 8 0 1.596866 -0.024778 -0.900705 27 1 0 1.561599 -0.263923 -1.814365 28 1 0 -0.251721 0.812866 -0.849563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538535 0.000000 3 C 2.711208 1.506583 0.000000 4 C 3.233020 2.583442 1.393681 0.000000 5 C 4.611957 3.834229 2.411675 1.385155 0.000000 6 C 5.395591 4.292556 2.790509 2.402671 1.384236 7 C 5.105414 3.748406 2.414817 2.771524 2.395965 8 C 3.905904 2.454110 1.394239 2.396842 2.762091 9 H 4.121246 2.595473 2.129888 3.365147 3.833687 10 H 6.017800 4.583599 3.384639 3.845999 3.371987 11 H 6.453603 5.367344 3.865770 3.376616 2.136828 12 H 5.262039 4.709032 3.381284 2.130867 1.074619 13 H 2.944921 2.836719 2.144047 1.067813 2.119534 14 O 2.312594 1.196043 2.329469 3.624600 4.740041 15 C 1.524691 2.567297 3.624695 4.094676 5.380263 16 C 2.505476 3.512670 4.785778 5.419249 6.717830 17 C 3.796419 4.727952 5.876779 6.445380 7.663545 18 C 4.316823 5.167130 6.040507 6.416870 7.497664 19 C 3.827657 4.576215 5.168398 5.343103 6.325170 20 C 2.564600 3.314731 3.892420 4.057164 5.148042 21 H 2.785996 3.279785 3.434089 3.305506 4.263138 22 H 4.690287 5.324473 5.677123 5.680099 6.482598 23 H 5.391691 6.212036 7.043915 7.396682 8.416733 24 H 4.640369 5.552355 6.791648 7.440226 8.678627 25 H 2.685034 3.628084 5.061710 5.825667 7.168915 26 O 1.408998 2.432079 3.009142 2.917872 4.241393 27 H 1.940549 3.255780 3.938210 3.778190 5.055077 28 H 1.082045 2.057712 3.432501 4.098217 5.472180 6 7 8 9 10 6 C 0.000000 7 C 1.386357 0.000000 8 C 2.395892 1.380712 0.000000 9 H 3.368294 2.130782 1.071618 0.000000 10 H 2.139407 1.074490 2.129619 2.452593 0.000000 11 H 1.075267 2.139228 3.371025 4.258259 2.467854 12 H 2.136274 3.371599 3.836688 4.908267 4.263139 13 H 3.361801 3.839119 3.372695 4.257969 4.913602 14 O 4.921788 4.068849 2.688289 2.323023 4.686926 15 C 6.135695 5.837419 4.679624 4.817025 6.699249 16 C 7.391272 6.946755 5.701733 5.624925 7.723852 17 C 8.314854 7.888312 6.711831 6.614071 8.620839 18 C 8.170295 7.882239 6.862136 6.895338 8.622204 19 C 7.054090 6.924861 6.040159 6.255143 7.718983 20 C 5.945038 5.836083 4.900005 5.203315 6.707543 21 H 5.133464 5.217077 4.467048 4.968561 6.136372 22 H 7.200763 7.198825 6.483962 6.786263 7.970143 23 H 9.059927 8.778126 7.805158 7.813625 9.476590 24 H 9.290938 8.787093 7.567612 7.366213 9.473563 25 H 7.795254 7.250070 5.927174 5.731852 7.990643 26 O 5.300379 5.355301 4.383275 4.873740 6.372215 27 H 6.178387 6.282390 5.310813 5.769498 7.303502 28 H 6.184244 5.771926 4.492773 4.523424 6.618358 11 12 13 14 15 11 H 0.000000 12 H 2.462981 0.000000 13 H 4.246756 2.432277 0.000000 14 O 5.968908 5.700557 4.009664 0.000000 15 C 7.157567 5.978779 3.792902 3.048337 0.000000 16 C 8.425903 7.354069 5.142484 3.592173 1.388183 17 C 9.305860 8.250762 6.162696 4.757021 2.416637 18 C 9.084964 7.986205 6.123084 5.370712 2.793444 19 C 7.922264 6.738371 5.039401 5.023743 2.409894 20 C 6.874234 5.614239 3.735429 3.944653 1.393032 21 H 6.007811 4.641028 2.978753 4.118703 2.142788 22 H 7.970291 6.785098 5.388718 5.839234 3.379508 23 H 9.935042 8.871237 7.108403 6.365688 3.868409 24 H 10.292680 9.292667 7.168785 5.424444 3.385121 25 H 8.857488 7.859384 5.579440 3.497299 2.137269 26 O 6.291341 4.647205 2.218738 3.471212 2.451956 27 H 7.145106 5.347395 2.959756 4.195285 2.580649 28 H 7.252476 6.150002 3.832750 2.397704 2.113591 16 17 18 19 20 16 C 0.000000 17 C 1.386576 0.000000 18 C 2.396164 1.381340 0.000000 19 C 2.756441 2.391941 1.387534 0.000000 20 C 2.388926 2.767911 2.403372 1.381450 0.000000 21 H 3.365958 3.838726 3.366831 2.120566 1.071154 22 H 3.831183 3.367042 2.138172 1.074774 2.127926 23 H 3.372555 2.135328 1.074969 2.140894 3.377037 24 H 2.135106 1.074668 2.135368 3.369730 3.842543 25 H 1.074349 2.125882 3.362406 3.830623 3.367451 26 O 3.539453 4.713695 5.042730 4.344945 3.044213 27 H 3.461226 4.532426 4.878229 4.292950 3.153890 28 H 2.516923 3.900953 4.722252 4.518828 3.405355 21 22 23 24 25 21 H 0.000000 22 H 2.433136 0.000000 23 H 4.251817 2.466438 0.000000 24 H 4.913353 4.260566 2.464620 0.000000 25 H 4.262971 4.905348 4.250657 2.440929 0.000000 26 O 2.920495 5.043828 6.087697 5.597247 3.782635 27 H 3.186147 5.004736 5.878362 5.361674 3.705801 28 H 3.801066 5.477250 5.772927 4.548285 2.244238 26 27 28 26 O 0.000000 27 H 0.945097 0.000000 28 H 2.030157 2.319148 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685027 0.928663 -0.987458 2 6 0 0.515910 1.216350 -0.069810 3 6 0 1.782557 0.404143 0.005798 4 6 0 2.153415 -0.614660 -0.869902 5 6 0 3.332066 -1.314956 -0.672359 6 6 0 4.155889 -1.010351 0.397520 7 6 0 3.794997 -0.001562 1.277344 8 6 0 2.618804 0.694934 1.082847 9 1 0 2.334540 1.471591 1.764289 10 1 0 4.427827 0.241488 2.111000 11 1 0 5.068264 -1.558769 0.549199 12 1 0 3.602208 -2.100199 -1.354431 13 1 0 1.541327 -0.858370 -1.710246 14 8 0 0.330770 2.066613 0.750736 15 6 0 -1.822389 0.181675 -0.299635 16 6 0 -2.979507 0.879827 0.017721 17 6 0 -4.061056 0.244290 0.608429 18 6 0 -3.999315 -1.107831 0.884211 19 6 0 -2.849738 -1.817872 0.568671 20 6 0 -1.772260 -1.181328 -0.016356 21 1 0 -0.886100 -1.744421 -0.228532 22 1 0 -2.790075 -2.868534 0.787048 23 1 0 -4.835030 -1.605934 1.341410 24 1 0 -4.944397 0.806703 0.849910 25 1 0 -3.038726 1.934770 -0.176743 26 8 0 -0.270771 0.327566 -2.192592 27 1 0 -1.020581 0.195402 -2.752525 28 1 0 -1.045308 1.924920 -1.207661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1269091 0.2974520 0.2864468 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.3088549795 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.860744542 A.U. after 16 cycles Convg = 0.7674D-08 -V/T = 2.0012 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 0.007689811 0.010738898 -0.006187449 2 6 -0.006913189 -0.021456905 0.008806821 3 6 0.002018073 0.000614499 -0.003151930 4 6 -0.000623983 0.001104030 -0.002049711 5 6 -0.000293248 -0.000341427 0.002117095 6 6 0.000239613 -0.000904528 -0.001067115 7 6 0.000043417 0.000343791 -0.000076439 8 6 0.000282946 0.001499567 0.002243029 9 1 -0.000130052 0.000126398 -0.000231935 10 1 -0.000151384 -0.000185152 0.000554080 11 1 0.000280823 0.000232192 0.000189798 12 1 0.000546230 0.000211613 -0.000206191 13 1 -0.000920795 -0.000033044 -0.001944581 14 8 -0.000380346 0.007811397 -0.004650967 15 6 0.000026091 0.001000103 0.000621164 16 6 -0.001802182 0.000177890 0.001070185 17 6 0.000298706 0.000460055 0.000277522 18 6 0.001154366 -0.000737614 0.000072921 19 6 -0.001326235 -0.001547499 0.000039954 20 6 0.000155564 0.003614528 0.001747782 21 1 0.003892651 0.000947712 0.000150463 22 1 0.000177387 -0.000449675 0.000002137 23 1 0.000069804 -0.000357331 0.000009136 24 1 -0.000347325 0.000175411 -0.000200649 25 1 0.000754857 0.001156415 -0.000490444 26 8 -0.001710987 -0.003137433 0.006544292 27 1 -0.001388876 -0.001137539 -0.002856158 28 1 -0.001641737 0.000073648 -0.001332808 ------------------------------------------------------------------- Cartesian Forces: Max 0.021456905 RMS 0.003518502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009260208 RMS 0.002320218 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 7.10D-04 DEPred=-9.68D-04 R=-7.34D-01 Trust test=-7.34D-01 RLast= 1.29D+00 DXMaxT set to 6.00D-01 ITU= -1 1 1 -1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00240 0.00376 0.01049 0.01143 Eigenvalues --- 0.01438 0.01749 0.01759 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01779 Eigenvalues --- 0.01834 0.02087 0.04824 0.06167 0.06465 Eigenvalues --- 0.08632 0.15758 0.15969 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16017 Eigenvalues --- 0.16082 0.16575 0.19364 0.21751 0.21975 Eigenvalues --- 0.22001 0.22019 0.22170 0.23619 0.23679 Eigenvalues --- 0.24914 0.26581 0.27531 0.28336 0.28955 Eigenvalues --- 0.31612 0.33812 0.34587 0.34737 0.34773 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.35326 0.35736 0.38010 0.38173 Eigenvalues --- 0.38418 0.40413 0.41098 0.41501 0.41672 Eigenvalues --- 0.41761 0.41785 0.41793 0.41816 0.44011 Eigenvalues --- 0.52572 0.62590 0.82214 RFO step: Lambda=-1.06945030D-03 EMin= 5.74187718D-04 Quartic linear search produced a step of -0.62121. Iteration 1 RMS(Cart)= 0.12188746 RMS(Int)= 0.00301909 Iteration 2 RMS(Cart)= 0.00693206 RMS(Int)= 0.00016034 Iteration 3 RMS(Cart)= 0.00001765 RMS(Int)= 0.00016014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90741 -0.00269 -0.00430 0.00074 -0.00356 2.90385 R2 2.88125 -0.00586 -0.00080 -0.01419 -0.01499 2.86626 R3 2.66262 -0.00416 -0.00119 -0.01121 -0.01240 2.65022 R4 2.04477 0.00146 0.00042 0.00187 0.00228 2.04705 R5 2.84703 -0.00191 -0.00743 -0.00541 -0.01284 2.83419 R6 2.26019 0.00171 -0.00078 -0.00094 -0.00173 2.25847 R7 2.63367 -0.00117 -0.00233 0.00066 -0.00167 2.63201 R8 2.63473 0.00191 0.00069 -0.00076 -0.00007 2.63466 R9 2.61756 0.00120 0.00105 0.00051 0.00157 2.61913 R10 2.01787 0.00160 0.00252 -0.00070 0.00182 2.01969 R11 2.61583 -0.00029 -0.00083 0.00071 -0.00013 2.61570 R12 2.03074 0.00046 0.00058 -0.00012 0.00046 2.03119 R13 2.61984 0.00100 0.00174 0.00007 0.00181 2.62164 R14 2.03196 0.00028 0.00045 -0.00025 0.00019 2.03215 R15 2.60917 0.00045 -0.00041 0.00010 -0.00031 2.60886 R16 2.03049 0.00053 0.00060 -0.00001 0.00059 2.03108 R17 2.02507 0.00011 0.00138 0.00002 0.00140 2.02646 R18 2.62329 -0.00052 0.00307 -0.00446 -0.00138 2.62191 R19 2.63245 -0.00181 -0.00275 -0.00021 -0.00296 2.62949 R20 2.62025 0.00051 -0.00186 0.00234 0.00047 2.62072 R21 2.03023 0.00087 0.00258 -0.00118 0.00140 2.03163 R22 2.61035 0.00239 0.00342 -0.00044 0.00297 2.61333 R23 2.03083 0.00041 0.00067 -0.00026 0.00041 2.03124 R24 2.62206 0.00014 -0.00244 0.00248 0.00003 2.62209 R25 2.03140 0.00025 0.00036 -0.00023 0.00013 2.03152 R26 2.61056 0.00144 0.00394 -0.00276 0.00118 2.61174 R27 2.03103 0.00047 0.00046 0.00007 0.00053 2.03156 R28 2.02419 0.00339 0.00346 0.00139 0.00485 2.02904 R29 1.78597 0.00310 0.00290 -0.00164 0.00125 1.78723 A1 1.98758 -0.00848 -0.00456 -0.02191 -0.02654 1.96104 A2 1.93952 0.00418 -0.00561 0.00009 -0.00584 1.93367 A3 1.78147 0.00293 0.01296 0.00448 0.01758 1.79905 A4 1.97813 -0.00145 -0.01476 0.00286 -0.01222 1.96591 A5 1.86974 0.00293 0.00416 0.00992 0.01422 1.88396 A6 1.89296 0.00078 0.01191 0.00680 0.01868 1.91164 A7 2.19615 -0.00836 -0.02316 0.00435 -0.01778 2.17837 A8 2.00566 0.00043 0.01396 -0.00229 0.01270 2.01837 A9 2.07027 0.00857 0.01609 -0.00257 0.01454 2.08481 A10 2.19726 -0.00629 -0.01596 0.00439 -0.01162 2.18564 A11 2.01595 0.00501 0.01024 -0.00403 0.00616 2.02211 A12 2.06946 0.00129 0.00569 0.00019 0.00585 2.07531 A13 2.10180 -0.00063 -0.00286 -0.00029 -0.00313 2.09867 A14 2.10458 -0.00112 -0.00324 -0.00020 -0.00344 2.10114 A15 2.07671 0.00175 0.00609 0.00049 0.00657 2.08328 A16 2.10063 0.00006 -0.00137 0.00058 -0.00078 2.09986 A17 2.08612 -0.00009 0.00142 -0.00146 -0.00004 2.08609 A18 2.09642 0.00003 -0.00006 0.00088 0.00082 2.09724 A19 2.08944 0.00051 0.00332 -0.00136 0.00195 2.09139 A20 2.09645 -0.00023 -0.00129 0.00047 -0.00082 2.09563 A21 2.09727 -0.00027 -0.00202 0.00092 -0.00111 2.09616 A22 2.09373 -0.00015 -0.00158 0.00129 -0.00029 2.09344 A23 2.09863 -0.00001 -0.00118 0.00142 0.00024 2.09887 A24 2.09083 0.00016 0.00275 -0.00270 0.00005 2.09087 A25 2.11128 -0.00107 -0.00325 -0.00034 -0.00358 2.10770 A26 2.07520 0.00028 -0.00214 0.00142 -0.00072 2.07448 A27 2.09670 0.00079 0.00539 -0.00108 0.00430 2.10100 A28 2.06978 0.00609 -0.00282 0.01345 0.01063 2.08041 A29 2.14630 -0.00926 0.00026 -0.01707 -0.01681 2.12949 A30 2.06643 0.00318 0.00245 0.00382 0.00628 2.07272 A31 2.11421 -0.00225 -0.00174 -0.00311 -0.00484 2.10937 A32 2.09255 0.00018 -0.00536 0.00505 -0.00032 2.09223 A33 2.07623 0.00208 0.00718 -0.00188 0.00529 2.08152 A34 2.09306 0.00017 -0.00046 0.00096 0.00051 2.09357 A35 2.09094 -0.00023 0.00160 -0.00249 -0.00089 2.09005 A36 2.09919 0.00006 -0.00117 0.00154 0.00037 2.09956 A37 2.08579 0.00059 0.00187 -0.00021 0.00166 2.08746 A38 2.09871 -0.00004 -0.00108 0.00116 0.00008 2.09878 A39 2.09868 -0.00056 -0.00080 -0.00094 -0.00174 2.09695 A40 2.10216 -0.00103 -0.00132 -0.00089 -0.00221 2.09995 A41 2.09443 0.00047 0.00049 0.00090 0.00138 2.09581 A42 2.08655 0.00056 0.00084 0.00003 0.00087 2.08742 A43 2.10470 -0.00066 -0.00082 -0.00060 -0.00140 2.10330 A44 2.09884 -0.00106 0.00212 -0.00509 -0.00296 2.09589 A45 2.07935 0.00174 -0.00113 0.00568 0.00456 2.08391 A46 1.91043 -0.00232 -0.00708 0.00103 -0.00606 1.90437 D1 1.71076 -0.00061 -0.01606 -0.02922 -0.04512 1.66565 D2 -1.26808 -0.00612 -0.12066 -0.02525 -0.14580 -1.41388 D3 -0.54873 0.00502 0.01275 -0.01435 -0.00165 -0.55038 D4 2.75562 -0.00049 -0.09186 -0.01037 -0.10234 2.65328 D5 -2.56373 0.00081 -0.00552 -0.02459 -0.03015 -2.59387 D6 0.74062 -0.00470 -0.11013 -0.02062 -0.13083 0.60978 D7 1.85682 0.00064 0.29588 -0.22232 0.07343 1.93025 D8 -1.32488 0.00110 0.29298 -0.21619 0.07666 -1.24822 D9 -2.18644 -0.00239 0.27139 -0.23933 0.03216 -2.15428 D10 0.91505 -0.00193 0.26849 -0.23319 0.03539 0.95043 D11 -0.09918 -0.00033 0.28004 -0.22250 0.05759 -0.04159 D12 3.00231 0.00013 0.27714 -0.21636 0.06081 3.06312 D13 -3.09952 -0.00528 -0.07892 0.04651 -0.03251 -3.13204 D14 0.91918 0.00406 -0.05588 0.07439 0.01863 0.93781 D15 -1.15475 0.00076 -0.05982 0.05559 -0.00425 -1.15899 D16 0.17339 -0.00241 -0.21522 0.09295 -0.12224 0.05116 D17 -2.93288 -0.00294 -0.21447 0.07431 -0.14007 -3.07295 D18 -3.13639 0.00253 -0.10710 0.08890 -0.01830 3.12849 D19 0.04052 0.00200 -0.10635 0.07026 -0.03613 0.00439 D20 -3.11072 -0.00021 0.00705 -0.01698 -0.00986 -3.12057 D21 0.04584 -0.00035 0.00710 -0.01673 -0.00958 0.03627 D22 -0.00542 0.00039 0.00635 0.00210 0.00846 0.00304 D23 -3.13204 0.00025 0.00640 0.00236 0.00874 -3.12330 D24 3.11703 -0.00008 -0.00164 0.00856 0.00703 3.12407 D25 -0.02344 0.00009 -0.00116 0.00962 0.00856 -0.01488 D26 0.00802 -0.00039 -0.00046 -0.00874 -0.00923 -0.00121 D27 -3.13246 -0.00023 0.00003 -0.00767 -0.00770 -3.14016 D28 -0.00043 -0.00014 -0.00735 0.00531 -0.00203 -0.00246 D29 3.13769 0.00009 -0.00123 0.00522 0.00398 -3.14152 D30 3.12643 -0.00002 -0.00748 0.00505 -0.00239 3.12404 D31 -0.01863 0.00021 -0.00136 0.00497 0.00362 -0.01502 D32 0.00384 -0.00012 0.00238 -0.00620 -0.00384 0.00000 D33 3.13783 0.00017 0.00645 -0.00196 0.00448 -3.14088 D34 -3.13426 -0.00036 -0.00377 -0.00611 -0.00989 3.13904 D35 -0.00027 -0.00007 0.00030 -0.00187 -0.00157 -0.00184 D36 -0.00128 0.00013 0.00351 -0.00038 0.00312 0.00184 D37 3.14091 0.00004 0.00087 0.00104 0.00191 -3.14036 D38 -3.13526 -0.00017 -0.00056 -0.00462 -0.00520 -3.14047 D39 0.00693 -0.00025 -0.00321 -0.00320 -0.00641 0.00052 D40 -0.00473 0.00014 -0.00445 0.00793 0.00350 -0.00123 D41 3.13574 -0.00003 -0.00494 0.00686 0.00195 3.13768 D42 3.13627 0.00023 -0.00180 0.00652 0.00471 3.14097 D43 -0.00645 0.00006 -0.00230 0.00544 0.00315 -0.00330 D44 3.10870 0.00005 -0.01148 0.01251 0.00106 3.10976 D45 -0.05425 0.00043 -0.00554 0.01544 0.00995 -0.04430 D46 0.00535 -0.00009 -0.00867 0.00716 -0.00151 0.00384 D47 3.12559 0.00028 -0.00273 0.01009 0.00738 3.13296 D48 -3.10367 -0.00043 0.00574 -0.00933 -0.00358 -3.10724 D49 0.06407 -0.00116 -0.00599 -0.00913 -0.01507 0.04900 D50 -0.00211 0.00010 0.00272 -0.00299 -0.00027 -0.00238 D51 -3.11755 -0.00063 -0.00901 -0.00280 -0.01177 -3.12932 D52 -0.00565 0.00001 0.00861 -0.00777 0.00085 -0.00480 D53 3.13584 0.00015 0.00242 0.00150 0.00393 3.13976 D54 -3.12608 -0.00034 0.00281 -0.01076 -0.00791 -3.13400 D55 0.01540 -0.00020 -0.00339 -0.00149 -0.00484 0.01056 D56 0.00259 0.00009 -0.00246 0.00406 0.00161 0.00420 D57 -3.14081 0.00012 -0.00530 0.00782 0.00253 -3.13827 D58 -3.13890 -0.00006 0.00376 -0.00526 -0.00148 -3.14037 D59 0.00089 -0.00002 0.00092 -0.00149 -0.00056 0.00034 D60 0.00060 -0.00007 -0.00342 0.00005 -0.00337 -0.00277 D61 3.13294 0.00018 -0.00082 0.00524 0.00443 3.13736 D62 -3.13919 -0.00011 -0.00058 -0.00372 -0.00430 3.13970 D63 -0.00686 0.00014 0.00202 0.00147 0.00350 -0.00335 D64 -0.00083 -0.00002 0.00328 -0.00056 0.00271 0.00188 D65 3.11491 0.00066 0.01489 -0.00091 0.01401 3.12892 D66 -3.13320 -0.00027 0.00069 -0.00574 -0.00506 -3.13826 D67 -0.01747 0.00041 0.01230 -0.00609 0.00625 -0.01122 Item Value Threshold Converged? Maximum Force 0.009260 0.000450 NO RMS Force 0.002320 0.000300 NO Maximum Displacement 0.492905 0.001800 NO RMS Displacement 0.124960 0.001200 NO Predicted change in Energy=-1.101698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232478 0.082642 -0.353611 2 6 0 0.230960 0.467529 1.134055 3 6 0 1.335888 0.157710 2.099723 4 6 0 2.536783 -0.467499 1.772843 5 6 0 3.479090 -0.726574 2.755640 6 6 0 3.236365 -0.363870 4.069206 7 6 0 2.044125 0.261932 4.403242 8 6 0 1.103342 0.518892 3.426099 9 1 0 0.177921 0.999013 3.677158 10 1 0 1.848984 0.547552 5.420859 11 1 0 3.970491 -0.566169 4.828515 12 1 0 4.401966 -1.209579 2.490436 13 1 0 2.746735 -0.739435 0.760789 14 8 0 -0.764600 0.996807 1.530361 15 6 0 -0.500680 -1.219474 -0.613470 16 6 0 -1.708965 -1.191587 -1.294864 17 6 0 -2.389761 -2.364697 -1.584032 18 6 0 -1.861815 -3.582796 -1.196794 19 6 0 -0.653665 -3.620721 -0.515446 20 6 0 0.021761 -2.449909 -0.227121 21 1 0 0.949710 -2.495588 0.311115 22 1 0 -0.238138 -4.563145 -0.207356 23 1 0 -2.383992 -4.495317 -1.421150 24 1 0 -3.325431 -2.322270 -2.111384 25 1 0 -2.132996 -0.250304 -1.594869 26 8 0 1.538195 0.078393 -0.865386 27 1 0 1.510753 -0.152696 -1.782069 28 1 0 -0.334428 0.882515 -0.814321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536649 0.000000 3 C 2.691095 1.499790 0.000000 4 C 3.183438 2.568881 1.392798 0.000000 5 C 4.567577 3.821750 2.409461 1.385984 0.000000 6 C 5.365073 4.282382 2.786166 2.402798 1.384170 7 C 5.093315 3.743984 2.412190 2.773766 2.398095 8 C 3.903194 2.452988 1.394203 2.400203 2.764938 9 H 4.133983 2.598589 2.130019 3.367686 3.837260 10 H 6.014460 4.582695 3.383073 3.848560 3.374023 11 H 6.422470 5.357393 3.861533 3.376742 2.136356 12 H 5.209900 4.695716 3.379788 2.131790 1.074861 13 H 2.870398 2.815176 2.141985 1.068776 2.125074 14 O 2.319313 1.195129 2.332447 3.619685 4.741335 15 C 1.516758 2.536754 3.554017 3.935243 5.237597 16 C 2.505757 3.523581 4.755518 5.287864 6.598389 17 C 3.792037 4.719924 5.814899 6.256102 7.480616 18 C 4.304934 5.120322 5.923151 6.153981 7.232220 19 C 3.811343 4.496354 5.007392 5.035676 6.012965 20 C 2.544448 3.226145 3.733740 3.775598 4.880560 21 H 2.757454 3.158147 3.223079 2.961181 3.937368 22 H 4.671853 5.227534 5.485130 5.328761 6.108716 23 H 5.379895 6.164162 6.919879 7.116104 8.125560 24 H 4.640268 5.564509 6.753637 7.272753 8.516787 25 H 2.692033 3.681114 5.084255 5.761553 7.116830 26 O 1.402437 2.420343 2.973061 2.873226 4.186511 27 H 1.931286 3.244431 3.898107 3.713386 4.979407 28 H 1.083252 2.070760 3.436124 4.093874 5.465959 6 7 8 9 10 6 C 0.000000 7 C 1.387315 0.000000 8 C 2.396381 1.380547 0.000000 9 H 3.371236 2.133824 1.072358 0.000000 10 H 2.140673 1.074804 2.129758 2.456982 0.000000 11 H 1.075368 2.139508 3.371153 4.261339 2.468205 12 H 2.136906 3.373957 3.839791 4.912102 4.265279 13 H 3.365473 3.842376 3.374611 4.257490 4.917168 14 O 4.929999 4.084412 2.703966 2.344587 4.708357 15 C 6.051860 5.817043 4.681123 4.877671 6.712408 16 C 7.342659 6.976160 5.755197 5.751528 7.796444 17 C 8.222877 7.899746 6.754129 6.751864 8.690032 18 C 8.005228 7.835732 6.854716 6.993491 8.638468 19 C 6.838014 6.822504 5.979903 6.293760 7.673165 20 C 5.757053 5.734483 4.830073 5.211799 6.650052 21 H 4.888379 5.054419 4.337489 4.913058 6.014887 22 H 6.927847 7.053206 6.389731 6.797070 7.883660 23 H 8.877008 8.727152 7.797410 7.921100 9.495351 24 H 9.224542 8.828962 7.638713 7.537348 9.578367 25 H 7.805426 7.327214 6.022928 5.890281 8.106366 26 O 5.237325 5.296045 4.335894 4.830383 6.311384 27 H 6.104077 6.222096 5.267070 5.736379 7.244786 28 H 6.176801 5.767634 4.492278 4.522108 6.614904 11 12 13 14 15 11 H 0.000000 12 H 2.463079 0.000000 13 H 4.251352 2.439775 0.000000 14 O 5.978445 5.699411 3.992024 0.000000 15 C 7.073427 5.802608 3.558754 3.094765 0.000000 16 C 8.375150 7.188344 4.927821 3.696321 1.387454 17 C 9.209141 8.003946 5.875650 4.862130 2.412914 18 C 8.911800 7.646095 5.758087 5.441877 2.788950 19 C 7.698768 6.356755 4.636087 5.051653 2.408111 20 C 6.685836 5.301861 3.365586 3.948033 1.391467 21 H 5.766686 4.280341 2.552563 4.077038 2.141718 22 H 7.684294 6.328906 4.946467 5.848922 3.378460 23 H 9.740430 8.493869 6.722490 6.441838 3.863982 24 H 10.221378 9.062421 6.901155 5.553056 3.382177 25 H 8.866351 7.766315 5.440602 3.632473 2.137028 26 O 6.225113 4.595823 2.184916 3.447602 2.430007 27 H 7.065486 5.265967 2.887567 4.179807 2.559200 28 H 7.243798 6.142614 3.821683 2.386555 2.118099 16 17 18 19 20 16 C 0.000000 17 C 1.386827 0.000000 18 C 2.398095 1.382912 0.000000 19 C 2.760769 2.394474 1.387552 0.000000 20 C 2.391414 2.768377 2.402406 1.382075 0.000000 21 H 3.368700 3.841977 3.370532 2.126015 1.073720 22 H 3.835806 3.370147 2.139251 1.075056 2.129250 23 H 3.374351 2.136845 1.075035 2.139918 3.375951 24 H 2.134973 1.074884 2.137188 3.372140 3.843232 25 H 1.075090 2.129953 3.367121 3.835790 3.369269 26 O 3.513026 4.681237 5.007415 4.313948 3.016499 27 H 3.418077 4.488449 4.845858 4.279747 3.148356 28 H 2.534201 3.919341 4.734786 4.524420 3.402459 21 22 23 24 25 21 H 0.000000 22 H 2.440203 0.000000 23 H 4.255965 2.466289 0.000000 24 H 4.916846 4.263592 2.466752 0.000000 25 H 4.263467 4.910832 4.255974 2.445758 0.000000 26 O 2.890648 5.013206 6.050723 5.565119 3.757370 27 H 3.191446 4.999040 5.844455 5.310760 3.649860 28 H 3.785129 5.480228 5.787058 4.571555 2.264372 26 27 28 26 O 0.000000 27 H 0.945761 0.000000 28 H 2.038612 2.326563 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692673 1.045489 -0.916904 2 6 0 0.502761 1.250725 0.026551 3 6 0 1.734641 0.395476 0.046227 4 6 0 1.991777 -0.663005 -0.821750 5 6 0 3.157012 -1.402643 -0.694806 6 6 0 4.076114 -1.094240 0.293154 7 6 0 3.829462 -0.039726 1.160222 8 6 0 2.668358 0.696823 1.036766 9 1 0 2.468993 1.511087 1.705481 10 1 0 4.538947 0.206468 1.929132 11 1 0 4.979243 -1.670289 0.387717 12 1 0 3.343763 -2.217033 -1.370986 13 1 0 1.300211 -0.904067 -1.600151 14 8 0 0.382392 2.126320 0.831024 15 6 0 -1.801040 0.232686 -0.275476 16 6 0 -2.998556 0.855688 0.045229 17 6 0 -4.048263 0.137518 0.598072 18 6 0 -3.910069 -1.218646 0.830813 19 6 0 -2.716399 -1.850537 0.512748 20 6 0 -1.671368 -1.131962 -0.036517 21 1 0 -0.750138 -1.633452 -0.266120 22 1 0 -2.599229 -2.903696 0.694054 23 1 0 -4.721752 -1.780610 1.256332 24 1 0 -4.967631 0.638509 0.841274 25 1 0 -3.115533 1.910838 -0.124459 26 8 0 -0.272598 0.511732 -2.143879 27 1 0 -1.023991 0.403241 -2.707884 28 1 0 -1.061792 2.052710 -1.067542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1105262 0.3090827 0.2914464 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.4070703773 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.862931376 A.U. after 14 cycles Convg = 0.5141D-08 -V/T = 2.0011 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 0.002866308 0.005555410 -0.000136696 2 6 -0.002101635 -0.005854246 0.001447460 3 6 0.001547528 -0.000523921 -0.001001186 4 6 0.000228431 0.000015707 0.000051111 5 6 -0.000303806 -0.000044102 0.001114983 6 6 0.000058645 -0.000161425 -0.000795191 7 6 0.000081399 0.000143247 0.000195582 8 6 0.000491324 0.000304670 0.001783506 9 1 0.000216463 -0.000148967 -0.000177765 10 1 0.000137952 -0.000080617 0.000349513 11 1 0.000140672 0.000018859 0.000153073 12 1 0.000314221 -0.000044362 0.000024966 13 1 -0.000037811 0.000253294 -0.000031255 14 8 -0.002617204 0.003092660 -0.001749491 15 6 -0.001788083 -0.000541924 -0.001190739 16 6 -0.001683260 -0.000787513 0.000674789 17 6 0.000319648 -0.000055901 0.000128078 18 6 0.000457895 0.000092290 0.000143609 19 6 -0.000486817 -0.000966879 -0.000231916 20 6 0.000757480 0.000731106 0.001208012 21 1 0.000984463 0.000225043 -0.000476273 22 1 -0.000105338 -0.000298987 0.000048653 23 1 -0.000095491 -0.000178381 0.000018990 24 1 -0.000257776 -0.000108962 -0.000106044 25 1 0.000466329 0.000587640 -0.000161642 26 8 0.001135755 -0.000374827 0.001525974 27 1 -0.000489307 -0.000713820 -0.002468168 28 1 -0.000237988 -0.000135091 -0.000341933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854246 RMS 0.001267519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004130772 RMS 0.000941740 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 DE= -1.48D-03 DEPred=-1.10D-03 R= 1.34D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.0091D+00 3.1764D+00 Trust test= 1.34D+00 RLast= 1.06D+00 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 -1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00244 0.00394 0.01095 0.01169 Eigenvalues --- 0.01554 0.01748 0.01761 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01778 0.01789 Eigenvalues --- 0.01910 0.02427 0.05162 0.06341 0.06438 Eigenvalues --- 0.08854 0.15951 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16017 0.16020 Eigenvalues --- 0.16109 0.16827 0.19377 0.21784 0.21996 Eigenvalues --- 0.22002 0.22027 0.22997 0.23618 0.23764 Eigenvalues --- 0.24926 0.26316 0.27985 0.28425 0.30209 Eigenvalues --- 0.33646 0.34447 0.34629 0.34757 0.34778 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34984 0.35478 0.37363 0.38048 0.38307 Eigenvalues --- 0.38656 0.40680 0.41062 0.41644 0.41755 Eigenvalues --- 0.41762 0.41783 0.41812 0.42550 0.45404 Eigenvalues --- 0.55552 0.71824 1.08604 RFO step: Lambda=-6.30546448D-04 EMin= 1.75964914D-05 Quartic linear search produced a step of 0.92374. Iteration 1 RMS(Cart)= 0.21265627 RMS(Int)= 0.06339621 Iteration 2 RMS(Cart)= 0.14848926 RMS(Int)= 0.02197831 Iteration 3 RMS(Cart)= 0.07430460 RMS(Int)= 0.00180238 Iteration 4 RMS(Cart)= 0.00301281 RMS(Int)= 0.00023601 Iteration 5 RMS(Cart)= 0.00000403 RMS(Int)= 0.00023600 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90385 0.00056 0.00310 0.00201 0.00512 2.90896 R2 2.86626 0.00180 -0.01266 -0.00216 -0.01481 2.85144 R3 2.65022 0.00095 -0.00969 -0.00440 -0.01408 2.63614 R4 2.04705 0.00017 0.00149 0.00082 0.00231 2.04936 R5 2.83419 0.00325 -0.00081 0.00301 0.00220 2.83639 R6 2.25847 0.00297 -0.00043 0.00109 0.00066 2.25912 R7 2.63201 0.00034 0.00193 0.00063 0.00259 2.63459 R8 2.63466 0.00197 -0.00109 0.00128 0.00022 2.63488 R9 2.61913 0.00065 -0.00011 0.00012 0.00001 2.61914 R10 2.01969 -0.00004 -0.00206 -0.00098 -0.00305 2.01665 R11 2.61570 -0.00070 0.00112 -0.00080 0.00030 2.61600 R12 2.03119 0.00028 -0.00044 0.00006 -0.00038 2.03081 R13 2.62164 -0.00013 -0.00092 -0.00099 -0.00193 2.61971 R14 2.03215 0.00020 -0.00049 -0.00012 -0.00061 2.03155 R15 2.60886 0.00042 0.00032 0.00007 0.00039 2.60925 R16 2.03108 0.00028 -0.00035 0.00012 -0.00023 2.03085 R17 2.02646 -0.00030 -0.00076 -0.00087 -0.00162 2.02484 R18 2.62191 0.00048 -0.00584 -0.00295 -0.00879 2.61311 R19 2.62949 0.00062 0.00136 0.00127 0.00264 2.63213 R20 2.62072 0.00033 0.00321 0.00149 0.00470 2.62542 R21 2.03163 0.00038 -0.00254 -0.00074 -0.00328 2.02835 R22 2.61333 0.00049 -0.00233 -0.00124 -0.00358 2.60974 R23 2.03124 0.00027 -0.00062 -0.00003 -0.00065 2.03058 R24 2.62209 -0.00014 0.00366 0.00101 0.00466 2.62675 R25 2.03152 0.00019 -0.00041 -0.00007 -0.00049 2.03103 R26 2.61174 0.00103 -0.00477 -0.00150 -0.00626 2.60548 R27 2.03156 0.00024 -0.00019 0.00013 -0.00006 2.03150 R28 2.02904 0.00060 -0.00067 -0.00001 -0.00068 2.02836 R29 1.78723 0.00258 -0.00315 0.00040 -0.00275 1.78448 A1 1.96104 -0.00413 -0.01774 -0.02100 -0.03870 1.92234 A2 1.93367 0.00348 0.00294 0.00826 0.01131 1.94498 A3 1.79905 0.00039 -0.00304 -0.00083 -0.00381 1.79524 A4 1.96591 -0.00052 0.01066 0.00286 0.01342 1.97933 A5 1.88396 0.00126 0.00695 0.00707 0.01368 1.89764 A6 1.91164 -0.00038 -0.00046 0.00390 0.00321 1.91485 A7 2.17837 0.00035 0.01802 0.00854 0.02515 2.20351 A8 2.01837 -0.00294 -0.00903 -0.00936 -0.01980 1.99857 A9 2.08481 0.00266 -0.01049 0.00000 -0.01192 2.07289 A10 2.18564 -0.00003 0.01299 0.00581 0.01860 2.20424 A11 2.02211 0.00117 -0.00954 -0.00268 -0.01241 2.00970 A12 2.07531 -0.00114 -0.00306 -0.00294 -0.00613 2.06918 A13 2.09867 0.00033 0.00135 0.00104 0.00241 2.10108 A14 2.10114 -0.00030 0.00163 -0.00016 0.00145 2.10259 A15 2.08328 -0.00003 -0.00298 -0.00093 -0.00393 2.07936 A16 2.09986 0.00037 0.00132 0.00119 0.00248 2.10234 A17 2.08609 -0.00007 -0.00215 -0.00117 -0.00332 2.08277 A18 2.09724 -0.00030 0.00085 -0.00002 0.00083 2.09807 A19 2.09139 0.00013 -0.00313 -0.00143 -0.00461 2.08678 A20 2.09563 -0.00003 0.00116 0.00058 0.00176 2.09739 A21 2.09616 -0.00009 0.00198 0.00084 0.00284 2.09901 A22 2.09344 -0.00011 0.00208 0.00067 0.00272 2.09616 A23 2.09887 -0.00020 0.00197 0.00056 0.00254 2.10141 A24 2.09087 0.00031 -0.00405 -0.00123 -0.00527 2.08561 A25 2.10770 0.00042 0.00152 0.00147 0.00301 2.11071 A26 2.07448 -0.00033 0.00252 0.00034 0.00285 2.07733 A27 2.10100 -0.00009 -0.00404 -0.00181 -0.00586 2.09514 A28 2.08041 0.00284 0.01401 0.01297 0.02687 2.10728 A29 2.12949 -0.00318 -0.01592 -0.01396 -0.02999 2.09950 A30 2.07272 0.00035 0.00216 0.00158 0.00365 2.07636 A31 2.10937 -0.00048 -0.00189 -0.00183 -0.00372 2.10565 A32 2.09223 -0.00035 0.00767 0.00264 0.01031 2.10254 A33 2.08152 0.00083 -0.00579 -0.00078 -0.00657 2.07495 A34 2.09357 0.00022 0.00116 0.00110 0.00219 2.09576 A35 2.09005 0.00001 -0.00320 -0.00152 -0.00478 2.08527 A36 2.09956 -0.00024 0.00208 0.00042 0.00244 2.10200 A37 2.08746 0.00037 -0.00124 -0.00001 -0.00127 2.08618 A38 2.09878 -0.00015 0.00168 0.00065 0.00232 2.10110 A39 2.09695 -0.00022 -0.00042 -0.00064 -0.00107 2.09588 A40 2.09995 -0.00035 -0.00009 -0.00075 -0.00084 2.09911 A41 2.09581 -0.00003 0.00055 -0.00010 0.00044 2.09625 A42 2.08742 0.00038 -0.00045 0.00085 0.00040 2.08782 A43 2.10330 -0.00011 -0.00007 -0.00009 -0.00015 2.10314 A44 2.09589 -0.00026 -0.00588 -0.00370 -0.00960 2.08628 A45 2.08391 0.00037 0.00589 0.00387 0.00974 2.09366 A46 1.90437 -0.00075 0.00494 -0.00022 0.00472 1.90910 D1 1.66565 -0.00016 -0.01780 -0.02791 -0.04576 1.61989 D2 -1.41388 -0.00134 0.04475 -0.01237 0.03221 -1.38167 D3 -0.55038 0.00100 -0.02049 -0.02186 -0.04233 -0.59270 D4 2.65328 -0.00018 0.04206 -0.00632 0.03565 2.68893 D5 -2.59387 -0.00035 -0.01964 -0.02970 -0.04914 -2.64302 D6 0.60978 -0.00153 0.04290 -0.01416 0.02883 0.63861 D7 1.93025 -0.00135 -0.37214 -0.13729 -0.50942 1.42083 D8 -1.24822 -0.00100 -0.36485 -0.11830 -0.48322 -1.73144 D9 -2.15428 -0.00043 -0.37385 -0.14088 -0.51484 -2.66912 D10 0.95043 -0.00008 -0.36656 -0.12189 -0.48864 0.46179 D11 -0.04159 -0.00038 -0.36323 -0.12938 -0.49239 -0.53399 D12 3.06312 -0.00004 -0.35594 -0.11039 -0.46619 2.59692 D13 -3.13204 -0.00179 0.08733 0.01148 0.09877 -3.03326 D14 0.93781 0.00135 0.10030 0.03070 0.13101 1.06882 D15 -1.15899 0.00036 0.08503 0.01720 0.10226 -1.05673 D16 0.05116 -0.00040 0.20712 0.08721 0.29441 0.34556 D17 -3.07295 -0.00047 0.18953 0.07444 0.26389 -2.80906 D18 3.12849 0.00063 0.14236 0.07083 0.21327 -2.94143 D19 0.00439 0.00056 0.12477 0.05806 0.18275 0.18714 D20 -3.12057 0.00001 -0.01959 -0.01157 -0.03147 3.13114 D21 0.03627 0.00006 -0.01940 -0.00777 -0.02739 0.00887 D22 0.00304 0.00011 -0.00163 0.00157 -0.00007 0.00298 D23 -3.12330 0.00015 -0.00144 0.00537 0.00401 -3.11929 D24 3.12407 0.00001 0.00894 0.00706 0.01558 3.13965 D25 -0.01488 0.00004 0.00963 0.00743 0.01671 0.00183 D26 -0.00121 -0.00006 -0.00784 -0.00495 -0.01269 -0.01390 D27 -3.14016 -0.00004 -0.00715 -0.00459 -0.01156 3.13147 D28 -0.00246 -0.00009 0.00906 0.00212 0.01113 0.00867 D29 -3.14152 0.00003 0.00551 0.00420 0.00973 -3.13179 D30 3.12404 -0.00014 0.00891 -0.00164 0.00715 3.13119 D31 -0.01502 -0.00002 0.00536 0.00044 0.00575 -0.00926 D32 0.00000 0.00003 -0.00709 -0.00248 -0.00951 -0.00952 D33 -3.14088 0.00006 -0.00546 -0.00100 -0.00641 3.13589 D34 3.13904 -0.00009 -0.00352 -0.00458 -0.00811 3.13093 D35 -0.00184 -0.00005 -0.00189 -0.00310 -0.00501 -0.00685 D36 0.00184 0.00002 -0.00234 -0.00088 -0.00318 -0.00134 D37 -3.14036 -0.00002 0.00047 -0.00044 0.00002 -3.14034 D38 -3.14047 -0.00002 -0.00397 -0.00236 -0.00629 3.13643 D39 0.00052 -0.00006 -0.00115 -0.00192 -0.00309 -0.00257 D40 -0.00123 0.00000 0.00984 0.00464 0.01442 0.01319 D41 3.13768 -0.00003 0.00915 0.00427 0.01329 -3.13221 D42 3.14097 0.00004 0.00703 0.00420 0.01124 -3.13097 D43 -0.00330 0.00001 0.00633 0.00383 0.01011 0.00681 D44 3.10976 0.00023 0.01806 0.02064 0.03915 -3.13427 D45 -0.04430 0.00034 0.01744 0.02324 0.04107 -0.00323 D46 0.00384 -0.00003 0.01150 0.00262 0.01402 0.01786 D47 3.13296 0.00008 0.01088 0.00522 0.01594 -3.13428 D48 -3.10724 -0.00036 -0.01184 -0.01872 -0.03013 -3.13737 D49 0.04900 -0.00070 -0.00502 -0.02458 -0.02930 0.01970 D50 -0.00238 0.00004 -0.00429 0.00043 -0.00390 -0.00628 D51 -3.12932 -0.00030 0.00252 -0.00544 -0.00307 -3.13239 D52 -0.00480 0.00003 -0.01202 -0.00330 -0.01521 -0.02001 D53 3.13976 0.00002 0.00004 0.00064 0.00065 3.14041 D54 -3.13400 -0.00007 -0.01149 -0.00591 -0.01722 3.13197 D55 0.01056 -0.00009 0.00056 -0.00197 -0.00136 0.00921 D56 0.00420 -0.00003 0.00514 0.00090 0.00603 0.01023 D57 -3.13827 -0.00002 0.01021 0.00326 0.01346 -3.12482 D58 -3.14037 -0.00002 -0.00695 -0.00306 -0.01000 3.13281 D59 0.00034 0.00000 -0.00188 -0.00071 -0.00257 -0.00223 D60 -0.00277 0.00005 0.00198 0.00212 0.00404 0.00127 D61 3.13736 0.00005 0.00531 0.00336 0.00868 -3.13714 D62 3.13970 0.00003 -0.00310 -0.00023 -0.00337 3.13633 D63 -0.00335 0.00004 0.00023 0.00101 0.00128 -0.00208 D64 0.00188 -0.00005 -0.00237 -0.00280 -0.00512 -0.00324 D65 3.12892 0.00028 -0.00919 0.00296 -0.00611 3.12281 D66 -3.13826 -0.00006 -0.00570 -0.00404 -0.00974 3.13518 D67 -0.01122 0.00028 -0.01251 0.00173 -0.01074 -0.02195 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 1.944369 0.001800 NO RMS Displacement 0.396046 0.001200 NO Predicted change in Energy=-1.831227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444199 0.014717 -0.555467 2 6 0 0.402909 0.521918 0.897345 3 6 0 1.377574 0.177725 1.985656 4 6 0 2.666971 -0.322835 1.810736 5 6 0 3.470963 -0.587773 2.908176 6 6 0 3.000830 -0.368648 4.191657 7 6 0 1.720404 0.129959 4.375246 8 6 0 0.921923 0.406848 3.283348 9 1 0 -0.064447 0.800310 3.426086 10 1 0 1.342220 0.306220 5.365623 11 1 0 3.626479 -0.580676 5.039793 12 1 0 4.465382 -0.964749 2.753551 13 1 0 3.054063 -0.490346 0.830462 14 8 0 -0.584638 1.132805 1.181485 15 6 0 -0.398118 -1.229345 -0.695629 16 6 0 -1.769785 -1.140843 -0.846743 17 6 0 -2.544452 -2.287854 -0.966945 18 6 0 -1.944844 -3.531891 -0.960054 19 6 0 -0.565159 -3.626664 -0.819917 20 6 0 0.199830 -2.487300 -0.687175 21 1 0 1.262873 -2.567026 -0.561927 22 1 0 -0.088317 -4.590140 -0.817443 23 1 0 -2.537791 -4.421760 -1.068177 24 1 0 -3.608916 -2.197286 -1.082468 25 1 0 -2.254828 -0.183477 -0.863387 26 8 0 1.755830 -0.151033 -1.000588 27 1 0 1.749777 -0.369495 -1.919257 28 1 0 -0.029855 0.819995 -1.105818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539357 0.000000 3 C 2.712022 1.500953 0.000000 4 C 3.263981 2.583383 1.394167 0.000000 5 C 4.639085 3.832468 2.412324 1.385991 0.000000 6 C 5.405415 4.288915 2.792835 2.404650 1.384328 7 C 5.094497 3.739681 2.414530 2.770870 2.394136 8 C 3.888250 2.444510 1.394318 2.397126 2.761816 9 H 4.090066 2.586591 2.131168 3.366222 3.833292 10 H 5.995892 4.571033 3.382594 3.845503 3.371916 11 H 6.464389 5.363487 3.867881 3.378454 2.137295 12 H 5.298949 4.707374 3.380750 2.129610 1.074658 13 H 2.997878 2.838622 2.142757 1.067164 2.121366 14 O 2.307732 1.195477 2.325756 3.617706 4.731780 15 C 1.508918 2.499227 3.510301 4.061822 5.326238 16 C 2.514336 3.244567 4.434745 5.236042 6.470760 17 C 3.795153 4.478542 5.493561 6.223804 7.354730 18 C 4.295305 5.039369 5.785923 6.264516 7.277499 19 C 3.787927 4.593134 5.110657 5.318109 6.278839 20 C 2.517370 3.406955 3.953917 4.124470 5.218722 21 H 2.708443 3.522867 3.746597 3.554915 4.564507 22 H 4.642942 5.414327 5.721777 5.719164 6.524389 23 H 5.370053 6.078729 6.768400 7.223495 8.161861 24 H 4.647411 5.235310 6.318159 7.160374 8.284954 25 H 2.723755 3.265168 4.630534 5.603075 6.868247 26 O 1.394984 2.425986 3.028004 2.960276 4.290787 27 H 1.926675 3.246833 3.960597 3.841389 5.129740 28 H 1.084475 2.070941 3.456961 4.133427 5.509055 6 7 8 9 10 6 C 0.000000 7 C 1.386292 0.000000 8 C 2.397556 1.380753 0.000000 9 H 3.368752 2.129782 1.071500 0.000000 10 H 2.141175 1.074681 2.126651 2.446353 0.000000 11 H 1.075048 2.140035 3.372673 4.258417 2.471960 12 H 2.137381 3.370932 3.836413 4.907860 4.265258 13 H 3.363819 3.837827 3.371592 4.257718 4.912496 14 O 4.916409 4.064360 2.685995 2.327957 4.680068 15 C 6.014916 5.661238 4.500211 4.606449 6.490418 16 C 6.981441 6.408239 5.167039 4.993327 7.097328 17 C 7.813109 7.250781 6.110824 5.914888 7.869998 18 C 7.810629 7.436976 6.460533 6.445315 8.096301 19 C 6.960375 6.806301 5.942846 6.154458 7.574073 20 C 6.011430 5.898330 4.966142 5.272299 6.763518 21 H 5.518145 5.644355 4.873019 5.385627 6.587693 22 H 7.242576 7.246711 6.542703 6.860398 8.015677 23 H 8.646959 8.275339 7.363481 7.320236 8.877053 24 H 8.651535 7.975234 6.809579 6.471159 8.506420 25 H 7.294497 6.583614 5.256961 4.915809 7.209655 26 O 5.343855 5.383289 4.399857 4.879949 6.395998 27 H 6.237660 6.314355 5.324956 5.764768 7.327494 28 H 6.217810 5.794965 4.510139 4.532079 6.635217 11 12 13 14 15 11 H 0.000000 12 H 2.465396 0.000000 13 H 4.249034 2.432109 0.000000 14 O 5.962891 5.689800 3.999747 0.000000 15 C 7.036563 5.968290 3.846118 3.022929 0.000000 16 C 8.005296 7.202113 5.148365 3.269213 1.382801 17 C 8.779280 8.045525 6.148583 4.489714 2.408486 18 C 8.703303 7.840413 6.119314 5.309966 2.786395 19 C 7.822025 6.720254 5.065472 5.163190 2.406343 20 C 6.940843 5.687855 3.799696 4.148787 1.392861 21 H 6.396209 4.880138 3.075664 4.487931 2.136857 22 H 8.011412 6.828736 5.422034 6.082281 3.377241 23 H 9.489966 8.694882 7.094341 6.303093 3.861154 24 H 9.614908 9.023773 7.139204 5.035995 3.375764 25 H 8.342366 7.671626 5.581004 2.950192 2.137605 26 O 6.337990 4.700783 2.270085 3.447821 2.428013 27 H 7.210755 5.437276 3.045771 4.161850 2.617262 28 H 7.286920 6.187665 3.869977 2.374319 2.122184 16 17 18 19 20 16 C 0.000000 17 C 1.389314 0.000000 18 C 2.400124 1.381016 0.000000 19 C 2.762453 2.394082 1.390018 0.000000 20 C 2.391190 2.765707 2.401096 1.378760 0.000000 21 H 3.363351 3.838971 3.373265 2.128636 1.073361 22 H 3.837426 3.369788 2.141710 1.075021 2.126484 23 H 3.376875 2.136316 1.074777 2.141282 3.373703 24 H 2.134020 1.074538 2.136654 3.372908 3.840171 25 H 1.073356 2.126737 3.364121 3.835675 3.371052 26 O 3.665153 4.802037 5.012667 4.183257 2.824448 27 H 3.759332 4.798688 4.956919 4.144469 2.899217 28 H 2.634266 4.000151 4.756820 4.487879 3.341589 21 22 23 24 25 21 H 0.000000 22 H 2.446220 0.000000 23 H 4.259269 2.468024 0.000000 24 H 4.913451 4.265045 2.468967 0.000000 25 H 4.259859 4.910657 4.252652 2.436591 0.000000 26 O 2.504487 4.810415 6.056308 5.742330 4.013135 27 H 2.628415 4.733543 5.960573 5.723341 4.145639 28 H 3.665907 5.418130 5.810951 4.681261 2.452801 26 27 28 26 O 0.000000 27 H 0.944307 0.000000 28 H 2.035347 2.289904 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706596 0.667168 -1.318525 2 6 0 0.481800 1.171310 -0.479970 3 6 0 1.698684 0.379466 -0.099134 4 6 0 2.159014 -0.778277 -0.724777 5 6 0 3.310118 -1.406888 -0.276696 6 6 0 4.011543 -0.899508 0.803551 7 6 0 3.561935 0.251879 1.431218 8 6 0 2.422613 0.887343 0.978878 9 1 0 2.080769 1.782020 1.459304 10 1 0 4.096666 0.658111 2.270250 11 1 0 4.900945 -1.393734 1.150583 12 1 0 3.654787 -2.293255 -0.777143 13 1 0 1.640077 -1.182018 -1.565334 14 8 0 0.321792 2.250771 0.008217 15 6 0 -1.788301 0.127959 -0.415196 16 6 0 -2.684730 0.981411 0.201384 17 6 0 -3.674554 0.483562 1.039588 18 6 0 -3.786494 -0.877294 1.246336 19 6 0 -2.895347 -1.740975 0.620187 20 6 0 -1.905480 -1.243248 -0.200428 21 1 0 -1.209315 -1.913407 -0.667700 22 1 0 -2.976560 -2.802213 0.771349 23 1 0 -4.560001 -1.268833 1.881575 24 1 0 -4.360596 1.163840 1.509907 25 1 0 -2.620725 2.041724 0.047326 26 8 0 -0.293944 -0.241975 -2.292773 27 1 0 -1.025521 -0.458713 -2.849132 28 1 0 -1.068543 1.572661 -1.793039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167209 0.3154525 0.3075606 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.2019032162 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.863158505 A.U. after 17 cycles Convg = 0.4444D-08 -V/T = 2.0011 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 0.004002190 0.013881685 0.002341651 2 6 -0.006634872 -0.009511131 0.001910355 3 6 0.004185146 0.000323018 -0.000254397 4 6 -0.002261647 0.001028078 -0.001145829 5 6 -0.000355374 -0.000279700 0.000463162 6 6 -0.000058040 0.000130444 -0.001792319 7 6 -0.000548813 0.000293294 0.000709635 8 6 0.000506184 -0.000419984 0.002444589 9 1 -0.000194827 -0.000063306 -0.000336272 10 1 0.000403545 -0.000086625 0.000647114 11 1 0.000175480 -0.000071759 0.000311071 12 1 0.000430255 -0.000233321 0.000175034 13 1 -0.000170151 -0.000402407 -0.002916523 14 8 -0.002185733 0.006748143 -0.001637863 15 6 0.003038193 -0.009322985 -0.001507084 16 6 -0.006987546 -0.002275299 0.000256056 17 6 0.001953947 0.003578936 -0.001171408 18 6 0.003874013 -0.002074305 0.000224722 19 6 -0.004725416 -0.003566872 -0.001209137 20 6 0.000998499 0.003884595 0.002662619 21 1 0.000543055 -0.000129815 -0.000611192 22 1 -0.000252926 -0.000559338 0.000333155 23 1 -0.000351729 -0.000329640 0.000251407 24 1 -0.000576692 -0.000315986 0.000150216 25 1 0.001143260 0.002157076 0.000785619 26 8 0.004632698 -0.000458762 0.003779057 27 1 -0.000405851 -0.001272079 -0.004152149 28 1 -0.000176849 -0.000651955 -0.000711290 ------------------------------------------------------------------- Cartesian Forces: Max 0.013881685 RMS 0.003018349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014358526 RMS 0.002342003 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.27D-04 DEPred=-1.83D-03 R= 1.24D-01 Trust test= 1.24D-01 RLast= 1.33D+00 DXMaxT set to 1.01D+00 ITU= 0 1 -1 1 1 -1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00251 0.00398 0.01052 0.01101 Eigenvalues --- 0.01506 0.01723 0.01761 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01773 0.01777 0.01786 Eigenvalues --- 0.01908 0.02433 0.05189 0.05539 0.06694 Eigenvalues --- 0.08679 0.12939 0.15970 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16017 Eigenvalues --- 0.16110 0.16393 0.16953 0.21441 0.21984 Eigenvalues --- 0.22008 0.22024 0.22784 0.23470 0.23976 Eigenvalues --- 0.24147 0.25029 0.27318 0.28325 0.30630 Eigenvalues --- 0.32769 0.34425 0.34628 0.34750 0.34777 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34956 0.35096 0.37207 0.38031 0.38251 Eigenvalues --- 0.38671 0.39994 0.40870 0.41636 0.41687 Eigenvalues --- 0.41775 0.41797 0.41818 0.42044 0.43697 Eigenvalues --- 0.47690 0.73658 0.99394 RFO step: Lambda=-5.88171308D-04 EMin= 8.88762977D-04 Quartic linear search produced a step of -0.38989. Iteration 1 RMS(Cart)= 0.11117273 RMS(Int)= 0.00295603 Iteration 2 RMS(Cart)= 0.00529499 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00002281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90896 -0.00200 -0.00200 0.00128 -0.00072 2.90824 R2 2.85144 0.00812 0.00578 0.00639 0.01217 2.86361 R3 2.63614 0.00430 0.00549 -0.00133 0.00417 2.64030 R4 2.04936 -0.00005 -0.00090 0.00136 0.00046 2.04982 R5 2.83639 0.00009 -0.00086 -0.00048 -0.00133 2.83506 R6 2.25912 0.00486 -0.00026 0.00208 0.00182 2.26095 R7 2.63459 -0.00235 -0.00101 0.00029 -0.00072 2.63387 R8 2.63488 0.00191 -0.00008 0.00082 0.00073 2.63561 R9 2.61914 -0.00009 0.00000 0.00063 0.00063 2.61977 R10 2.01665 0.00268 0.00119 0.00079 0.00198 2.01862 R11 2.61600 -0.00019 -0.00012 0.00069 0.00058 2.61658 R12 2.03081 0.00045 0.00015 0.00044 0.00058 2.03139 R13 2.61971 0.00084 0.00075 0.00057 0.00133 2.62104 R14 2.03155 0.00036 0.00024 0.00035 0.00059 2.03213 R15 2.60925 0.00057 -0.00015 0.00123 0.00108 2.61033 R16 2.03085 0.00044 0.00009 0.00049 0.00059 2.03144 R17 2.02484 0.00011 0.00063 0.00063 0.00127 2.02611 R18 2.61311 0.00354 0.00343 0.00192 0.00534 2.61846 R19 2.63213 -0.00011 -0.00103 0.00154 0.00051 2.63264 R20 2.62542 -0.00182 -0.00183 -0.00042 -0.00225 2.62317 R21 2.02835 0.00140 0.00128 0.00060 0.00188 2.03023 R22 2.60974 0.00266 0.00140 0.00200 0.00341 2.61315 R23 2.03058 0.00053 0.00026 0.00045 0.00070 2.03128 R24 2.62675 -0.00261 -0.00182 -0.00130 -0.00311 2.62365 R25 2.03103 0.00044 0.00019 0.00047 0.00066 2.03169 R26 2.60548 0.00469 0.00244 0.00346 0.00590 2.61138 R27 2.03150 0.00039 0.00003 0.00052 0.00054 2.03204 R28 2.02836 0.00048 0.00026 -0.00068 -0.00042 2.02794 R29 1.78448 0.00434 0.00107 0.00398 0.00505 1.78953 A1 1.92234 -0.00131 0.01509 -0.00203 0.01303 1.93537 A2 1.94498 -0.00003 -0.00441 -0.00249 -0.00690 1.93809 A3 1.79524 0.00152 0.00149 0.00696 0.00840 1.80364 A4 1.97933 -0.00097 -0.00523 -0.00046 -0.00566 1.97367 A5 1.89764 0.00076 -0.00533 0.00362 -0.00172 1.89592 A6 1.91485 0.00031 -0.00125 -0.00481 -0.00600 1.90885 A7 2.20351 -0.01436 -0.00980 -0.00894 -0.01868 2.18483 A8 1.99857 0.00551 0.00772 0.00711 0.01490 2.01346 A9 2.07289 0.00915 0.00465 0.00334 0.00806 2.08095 A10 2.20424 -0.00993 -0.00725 -0.00518 -0.01240 2.19184 A11 2.00970 0.00815 0.00484 0.00397 0.00885 2.01854 A12 2.06918 0.00178 0.00239 0.00122 0.00363 2.07280 A13 2.10108 -0.00040 -0.00094 -0.00036 -0.00132 2.09977 A14 2.10259 -0.00098 -0.00057 -0.00040 -0.00098 2.10161 A15 2.07936 0.00138 0.00153 0.00089 0.00241 2.08177 A16 2.10234 -0.00033 -0.00097 -0.00050 -0.00146 2.10088 A17 2.08277 0.00041 0.00129 0.00055 0.00184 2.08461 A18 2.09807 -0.00008 -0.00032 -0.00005 -0.00038 2.09769 A19 2.08678 0.00116 0.00180 0.00087 0.00268 2.08946 A20 2.09739 -0.00054 -0.00069 -0.00043 -0.00112 2.09627 A21 2.09901 -0.00062 -0.00111 -0.00044 -0.00155 2.09745 A22 2.09616 -0.00085 -0.00106 -0.00024 -0.00130 2.09487 A23 2.10141 -0.00021 -0.00099 -0.00021 -0.00121 2.10020 A24 2.08561 0.00106 0.00205 0.00045 0.00251 2.08811 A25 2.11071 -0.00136 -0.00117 -0.00097 -0.00215 2.10856 A26 2.07733 0.00032 -0.00111 0.00054 -0.00056 2.07677 A27 2.09514 0.00104 0.00229 0.00043 0.00272 2.09786 A28 2.10728 -0.00238 -0.01048 -0.00464 -0.01508 2.09220 A29 2.09950 0.00238 0.01169 0.00480 0.01654 2.11604 A30 2.07636 0.00000 -0.00142 -0.00013 -0.00155 2.07481 A31 2.10565 -0.00055 0.00145 -0.00096 0.00047 2.10612 A32 2.10254 -0.00183 -0.00402 -0.00168 -0.00569 2.09685 A33 2.07495 0.00238 0.00256 0.00267 0.00524 2.08019 A34 2.09576 0.00076 -0.00085 0.00178 0.00092 2.09668 A35 2.08527 -0.00002 0.00186 -0.00122 0.00064 2.08591 A36 2.10200 -0.00073 -0.00095 -0.00047 -0.00143 2.10057 A37 2.08618 0.00049 0.00050 -0.00043 0.00007 2.08625 A38 2.10110 -0.00034 -0.00091 0.00042 -0.00049 2.10061 A39 2.09588 -0.00015 0.00042 0.00004 0.00045 2.09632 A40 2.09911 -0.00038 0.00033 -0.00028 0.00005 2.09916 A41 2.09625 -0.00025 -0.00017 -0.00066 -0.00083 2.09542 A42 2.08782 0.00063 -0.00016 0.00094 0.00078 2.08860 A43 2.10314 -0.00030 0.00006 0.00015 0.00019 2.10333 A44 2.08628 0.00028 0.00374 -0.00103 0.00272 2.08900 A45 2.09366 0.00003 -0.00380 0.00081 -0.00298 2.09067 A46 1.90910 -0.00065 -0.00184 0.00022 -0.00162 1.90748 D1 1.61989 0.00005 0.01784 0.00503 0.02287 1.64275 D2 -1.38167 -0.00346 -0.01256 -0.00819 -0.02076 -1.40243 D3 -0.59270 0.00235 0.01650 0.00905 0.02556 -0.56714 D4 2.68893 -0.00116 -0.01390 -0.00416 -0.01806 2.67087 D5 -2.64302 0.00115 0.01916 0.01191 0.03108 -2.61194 D6 0.63861 -0.00236 -0.01124 -0.00130 -0.01255 0.62607 D7 1.42083 0.00100 0.19862 -0.08882 0.10981 1.53064 D8 -1.73144 0.00147 0.18840 -0.08586 0.10257 -1.62887 D9 -2.66912 -0.00083 0.20073 -0.09410 0.10665 -2.56247 D10 0.46179 -0.00035 0.19052 -0.09114 0.09941 0.56120 D11 -0.53399 -0.00053 0.19198 -0.09794 0.09398 -0.44000 D12 2.59692 -0.00005 0.18176 -0.09498 0.08675 2.68367 D13 -3.03326 -0.00168 -0.03851 0.05726 0.01877 -3.01450 D14 1.06882 0.00086 -0.05108 0.06234 0.01125 1.08007 D15 -1.05673 0.00032 -0.03987 0.06151 0.02163 -1.03510 D16 0.34556 -0.00214 -0.11479 0.00744 -0.10735 0.23822 D17 -2.80906 -0.00181 -0.10289 0.00818 -0.09469 -2.90374 D18 -2.94143 0.00114 -0.08315 0.02137 -0.06179 -3.00322 D19 0.18714 0.00148 -0.07125 0.02212 -0.04913 0.13801 D20 3.13114 0.00034 0.01227 -0.00367 0.00862 3.13976 D21 0.00887 0.00003 0.01068 -0.01168 -0.00098 0.00789 D22 0.00298 -0.00004 0.00003 -0.00446 -0.00443 -0.00146 D23 -3.11929 -0.00036 -0.00156 -0.01246 -0.01403 -3.13332 D24 3.13965 -0.00002 -0.00608 0.00266 -0.00339 3.13626 D25 0.00183 -0.00008 -0.00652 0.00058 -0.00591 -0.00408 D26 -0.01390 0.00018 0.00495 0.00329 0.00823 -0.00567 D27 3.13147 0.00013 0.00451 0.00121 0.00570 3.13717 D28 0.00867 -0.00013 -0.00434 0.00280 -0.00154 0.00713 D29 -3.13179 -0.00012 -0.00379 0.00063 -0.00317 -3.13496 D30 3.13119 0.00015 -0.00279 0.01069 0.00791 3.13911 D31 -0.00926 0.00017 -0.00224 0.00852 0.00628 -0.00298 D32 -0.00952 0.00017 0.00371 0.00013 0.00383 -0.00569 D33 3.13589 0.00005 0.00250 -0.00072 0.00178 3.13767 D34 3.13093 0.00015 0.00316 0.00232 0.00548 3.13641 D35 -0.00685 0.00003 0.00195 0.00147 0.00342 -0.00342 D36 -0.00134 -0.00003 0.00124 -0.00131 -0.00008 -0.00142 D37 -3.14034 -0.00009 -0.00001 -0.00172 -0.00172 3.14112 D38 3.13643 0.00009 0.00245 -0.00047 0.00198 3.13841 D39 -0.00257 0.00002 0.00120 -0.00087 0.00033 -0.00224 D40 0.01319 -0.00017 -0.00562 -0.00043 -0.00605 0.00714 D41 -3.13221 -0.00011 -0.00518 0.00167 -0.00350 -3.13571 D42 -3.13097 -0.00010 -0.00438 -0.00003 -0.00442 -3.13539 D43 0.00681 -0.00005 -0.00394 0.00207 -0.00187 0.00494 D44 -3.13427 -0.00014 -0.01527 -0.00674 -0.02210 3.12681 D45 -0.00323 -0.00005 -0.01601 -0.00419 -0.02028 -0.02351 D46 0.01786 -0.00062 -0.00547 -0.00970 -0.01514 0.00272 D47 -3.13428 -0.00053 -0.00622 -0.00714 -0.01333 3.13558 D48 -3.13737 -0.00007 0.01175 0.00275 0.01441 -3.12296 D49 0.01970 -0.00043 0.01142 0.00785 0.01921 0.03891 D50 -0.00628 0.00038 0.00152 0.00564 0.00716 0.00089 D51 -3.13239 0.00003 0.00120 0.01073 0.01195 -3.12043 D52 -0.02001 0.00053 0.00593 0.00732 0.01323 -0.00677 D53 3.14041 0.00004 -0.00025 0.00176 0.00151 -3.14126 D54 3.13197 0.00046 0.00671 0.00483 0.01150 -3.13971 D55 0.00921 -0.00002 0.00053 -0.00073 -0.00022 0.00899 D56 0.01023 -0.00017 -0.00235 -0.00076 -0.00311 0.00712 D57 -3.12482 -0.00041 -0.00525 -0.00520 -0.01044 -3.13526 D58 3.13281 0.00033 0.00390 0.00485 0.00874 3.14155 D59 -0.00223 0.00009 0.00100 0.00041 0.00141 -0.00083 D60 0.00127 -0.00006 -0.00157 -0.00325 -0.00481 -0.00355 D61 -3.13714 -0.00019 -0.00338 -0.00372 -0.00711 3.13893 D62 3.13633 0.00018 0.00131 0.00118 0.00250 3.13883 D63 -0.00208 0.00005 -0.00050 0.00071 0.00020 -0.00187 D64 -0.00324 -0.00004 0.00199 0.00080 0.00277 -0.00047 D65 3.12281 0.00032 0.00238 -0.00433 -0.00197 3.12083 D66 3.13518 0.00009 0.00380 0.00126 0.00506 3.14024 D67 -0.02195 0.00045 0.00419 -0.00387 0.00031 -0.02164 Item Value Threshold Converged? Maximum Force 0.014359 0.000450 NO RMS Force 0.002342 0.000300 NO Maximum Displacement 0.534839 0.001800 NO RMS Displacement 0.111800 0.001200 NO Predicted change in Energy=-8.731960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391915 0.028368 -0.490016 2 6 0 0.339369 0.509740 0.970795 3 6 0 1.352387 0.179116 2.026838 4 6 0 2.610871 -0.374671 1.798414 5 6 0 3.463912 -0.634705 2.859824 6 6 0 3.071678 -0.355035 4.157959 7 6 0 1.820466 0.194603 4.394862 8 6 0 0.971855 0.462453 3.338371 9 1 0 0.006175 0.892309 3.517910 10 1 0 1.505661 0.415253 5.398762 11 1 0 3.735375 -0.561801 4.978415 12 1 0 4.433798 -1.056307 2.667137 13 1 0 2.932248 -0.595112 0.803831 14 8 0 -0.647719 1.112802 1.276487 15 6 0 -0.417984 -1.239617 -0.670532 16 6 0 -1.771194 -1.159261 -0.957465 17 6 0 -2.525169 -2.309847 -1.143357 18 6 0 -1.927841 -3.553596 -1.051283 19 6 0 -0.572502 -3.642272 -0.763573 20 6 0 0.175978 -2.496126 -0.574564 21 1 0 1.218817 -2.574112 -0.333662 22 1 0 -0.099892 -4.605161 -0.687582 23 1 0 -2.507149 -4.446945 -1.200355 24 1 0 -3.573515 -2.225843 -1.365493 25 1 0 -2.251135 -0.200863 -1.030690 26 8 0 1.712164 -0.097681 -0.929549 27 1 0 1.716327 -0.284691 -1.857869 28 1 0 -0.093816 0.830356 -1.035448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538977 0.000000 3 C 2.698107 1.500248 0.000000 4 C 3.212961 2.574268 1.393786 0.000000 5 C 4.593284 3.826350 2.411371 1.386322 0.000000 6 C 5.378829 4.286183 2.789795 2.404201 1.384636 7 C 5.092192 3.743954 2.413892 2.773148 2.396874 8 C 3.896319 2.451059 1.394706 2.399712 2.764618 9 H 4.118089 2.597147 2.131720 3.368434 3.836769 10 H 6.005648 4.579962 3.383656 3.848113 3.373924 11 H 6.436673 5.361164 3.865152 3.378156 2.137156 12 H 5.242228 4.700471 3.381028 2.131284 1.074968 13 H 2.918229 2.823402 2.142694 1.068210 2.123992 14 O 2.318915 1.196442 2.331356 3.619861 4.739857 15 C 1.515357 2.515509 3.524601 4.002222 5.281898 16 C 2.511575 3.310321 4.522618 5.235738 6.500246 17 C 3.795192 4.541507 5.592898 6.227185 7.395989 18 C 4.304271 5.073434 5.845328 6.231071 7.272392 19 C 3.805066 4.591159 5.108287 5.232099 6.202186 20 C 2.535122 3.383794 3.912562 4.007530 5.105920 21 H 2.735163 3.461962 3.629059 3.364685 4.358912 22 H 4.663743 5.394940 5.689156 5.605842 6.406974 23 H 5.379366 6.114350 6.834561 7.195149 8.165280 24 H 4.644627 5.315290 6.446413 7.189143 8.361244 25 H 2.707506 3.349867 4.741121 5.627890 6.927199 26 O 1.397188 2.421742 2.991033 2.885512 4.209081 27 H 1.929532 3.244761 3.929188 3.765197 5.043133 28 H 1.084719 2.077367 3.448653 4.098560 5.475123 6 7 8 9 10 6 C 0.000000 7 C 1.386995 0.000000 8 C 2.397763 1.381325 0.000000 9 H 3.370881 2.132485 1.072170 0.000000 10 H 2.141342 1.074990 2.128940 2.452274 0.000000 11 H 1.075358 2.139990 3.372816 4.260804 2.470415 12 H 2.137686 3.373323 3.839562 4.911697 4.266292 13 H 3.365598 3.841251 3.374238 4.259173 4.916236 14 O 4.928625 4.081579 2.701359 2.345245 4.702847 15 C 6.022835 5.720651 4.571651 4.718905 6.578398 16 C 7.089976 6.586378 5.348690 5.234211 7.322465 17 C 7.952983 7.471859 6.324611 6.195879 8.153103 18 C 7.896973 7.599953 6.618606 6.662133 8.315274 19 C 6.950357 6.859836 6.004977 6.263257 7.665288 20 C 5.946942 5.885537 4.969675 5.315889 6.776784 21 H 5.341541 5.512414 4.771325 5.321766 6.471419 22 H 7.183432 7.249603 6.560309 6.922398 8.051456 23 H 8.750918 8.460418 7.536955 7.555558 9.126443 24 H 8.841212 8.254409 7.072033 6.810629 8.861634 25 H 7.434931 6.794921 5.469584 5.194251 7.472013 26 O 5.272310 5.333527 4.367717 4.865221 6.352422 27 H 6.167018 6.271938 5.302204 5.762721 7.293352 28 H 6.196529 5.792833 4.516780 4.554877 6.643018 11 12 13 14 15 11 H 0.000000 12 H 2.464617 0.000000 13 H 4.251267 2.437060 0.000000 14 O 5.976628 5.697435 3.994564 0.000000 15 C 7.044177 5.891810 3.716609 3.062276 0.000000 16 C 8.118740 7.186813 5.053989 3.378610 1.385629 17 C 8.928952 8.032338 6.042786 4.592928 2.410226 18 C 8.796597 7.780331 5.984525 5.369589 2.789111 19 C 7.811373 6.596971 4.901552 5.174768 2.409415 20 C 6.873609 5.541727 3.620891 4.138747 1.393131 21 H 6.212941 4.652380 2.854151 4.435073 2.138568 22 H 7.947425 6.663547 5.243918 6.070649 3.380586 23 H 9.604200 8.638905 6.959915 6.364197 3.864230 24 H 9.820086 9.041404 7.049128 5.165935 3.378312 25 H 8.489872 7.687265 5.512564 3.101568 2.137561 26 O 6.262015 4.611118 2.177304 3.449770 2.430768 27 H 7.133591 5.334391 2.942699 4.167240 2.622391 28 H 7.264114 6.145561 3.817325 2.394082 2.126743 16 17 18 19 20 16 C 0.000000 17 C 1.388122 0.000000 18 C 2.401287 1.382819 0.000000 19 C 2.764019 2.394264 1.388375 0.000000 20 C 2.392761 2.766663 2.402407 1.381882 0.000000 21 H 3.366170 3.839645 3.372807 2.129463 1.073139 22 H 3.839312 3.370188 2.139969 1.075310 2.130002 23 H 3.377794 2.137934 1.075125 2.140359 3.375868 24 H 2.133645 1.074909 2.137732 3.372633 3.841526 25 H 1.074351 2.129695 3.368347 3.838288 3.371522 26 O 3.641636 4.784807 5.020737 4.220352 2.870264 27 H 3.706535 4.754164 4.961480 4.208274 2.984960 28 H 2.603508 3.972908 4.752150 4.506379 3.369077 21 22 23 24 25 21 H 0.000000 22 H 2.447327 0.000000 23 H 4.259282 2.466344 0.000000 24 H 4.914510 4.264595 2.469352 0.000000 25 H 4.261306 4.913594 4.257175 2.441582 0.000000 26 O 2.594453 4.864100 6.065644 5.714675 3.965931 27 H 2.795026 4.830599 5.966107 5.656229 4.053641 28 H 3.715630 5.446640 5.805280 4.643014 2.391121 26 27 28 26 O 0.000000 27 H 0.946978 0.000000 28 H 2.033231 2.279544 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689973 0.781528 -1.214358 2 6 0 0.489038 1.218271 -0.326868 3 6 0 1.711014 0.394511 -0.045913 4 6 0 2.092628 -0.752874 -0.739108 5 6 0 3.249549 -1.430675 -0.386963 6 6 0 4.033199 -0.980062 0.661874 7 6 0 3.660307 0.159918 1.358402 8 6 0 2.512496 0.841906 1.004167 9 1 0 2.224551 1.726480 1.537238 10 1 0 4.261132 0.518281 2.174606 11 1 0 4.927855 -1.511171 0.933737 12 1 0 3.533955 -2.310617 -0.935024 13 1 0 1.502366 -1.114596 -1.552631 14 8 0 0.343338 2.260377 0.242571 15 6 0 -1.789248 0.153289 -0.381761 16 6 0 -2.771300 0.952616 0.180926 17 6 0 -3.795736 0.392808 0.931943 18 6 0 -3.850479 -0.976084 1.119897 19 6 0 -2.869801 -1.783557 0.559682 20 6 0 -1.848175 -1.224501 -0.184184 21 1 0 -1.083646 -1.853951 -0.597602 22 1 0 -2.902778 -2.848823 0.702551 23 1 0 -4.645553 -1.414049 1.696038 24 1 0 -4.548081 1.030344 1.359675 25 1 0 -2.742501 2.018080 0.046061 26 8 0 -0.255307 -0.040140 -2.257460 27 1 0 -0.976421 -0.201891 -2.849573 28 1 0 -1.056256 1.717464 -1.622372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0443877 0.3134673 0.3010878 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.0940943323 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.863994692 A.U. after 14 cycles Convg = 0.6789D-08 -V/T = 2.0011 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 0.002728962 0.008751151 0.001336021 2 6 -0.005016038 -0.005917496 0.002126961 3 6 0.002690318 -0.000595768 -0.000599300 4 6 -0.000754725 -0.000294422 -0.000154882 5 6 -0.000813768 -0.000042678 0.000999693 6 6 0.000102689 0.000052265 -0.001535942 7 6 -0.000602710 0.000273874 0.000088196 8 6 0.000976824 0.000159325 0.002101499 9 1 0.000088293 -0.000184789 -0.000352947 10 1 0.000337924 -0.000103964 0.000310344 11 1 0.000067981 -0.000010360 0.000181883 12 1 0.000214069 -0.000105031 0.000140715 13 1 -0.000034863 0.000402121 -0.000597892 14 8 -0.000779888 0.003119076 -0.002803706 15 6 0.000636117 -0.005127601 -0.001214696 16 6 -0.004023562 -0.002221517 -0.000202799 17 6 0.000919262 0.002216625 0.000169068 18 6 0.002311990 -0.000679961 0.000520259 19 6 -0.002412074 -0.001525305 -0.000850760 20 6 0.000035858 0.003567274 0.002470158 21 1 0.001224739 0.000129498 -0.001140585 22 1 -0.000109802 -0.000158300 0.000209569 23 1 -0.000180465 -0.000042502 -0.000051428 24 1 -0.000307043 -0.000324056 -0.000047787 25 1 0.000773677 0.001252999 0.000195847 26 8 0.003347959 -0.000866208 -0.000542237 27 1 -0.000558043 -0.000751557 -0.001131035 28 1 -0.000863680 -0.000972692 0.000375781 ------------------------------------------------------------------- Cartesian Forces: Max 0.008751151 RMS 0.001885826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004585611 RMS 0.001064823 Search for a local minimum. Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -8.36D-04 DEPred=-8.73D-04 R= 9.58D-01 SS= 1.41D+00 RLast= 3.11D-01 DXNew= 1.6971D+00 9.3187D-01 Trust test= 9.58D-01 RLast= 3.11D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00265 0.00396 0.01085 0.01154 Eigenvalues --- 0.01513 0.01737 0.01761 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01774 0.01783 0.01791 Eigenvalues --- 0.02039 0.02375 0.05238 0.05719 0.06743 Eigenvalues --- 0.08538 0.14801 0.15969 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16015 0.16028 Eigenvalues --- 0.16096 0.16703 0.17025 0.21264 0.21965 Eigenvalues --- 0.22004 0.22030 0.22441 0.23286 0.23578 Eigenvalues --- 0.24743 0.25503 0.27338 0.28503 0.30478 Eigenvalues --- 0.32847 0.34405 0.34560 0.34721 0.34784 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34957 0.35089 0.37666 0.38040 0.38219 Eigenvalues --- 0.38828 0.40031 0.40659 0.41523 0.41645 Eigenvalues --- 0.41720 0.41802 0.41902 0.42049 0.43324 Eigenvalues --- 0.47678 0.66625 0.79881 RFO step: Lambda=-9.00020266D-04 EMin= 8.64149106D-04 Quartic linear search produced a step of 0.09358. Iteration 1 RMS(Cart)= 0.10817344 RMS(Int)= 0.00294229 Iteration 2 RMS(Cart)= 0.00506770 RMS(Int)= 0.00009013 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00008998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90824 -0.00099 -0.00007 0.00004 -0.00003 2.90822 R2 2.86361 0.00304 0.00114 0.01015 0.01129 2.87490 R3 2.64030 0.00331 0.00039 -0.00400 -0.00361 2.63670 R4 2.04982 -0.00052 0.00004 0.00204 0.00209 2.05191 R5 2.83506 0.00204 -0.00012 0.00975 0.00962 2.84468 R6 2.26095 0.00150 0.00017 0.00324 0.00341 2.26436 R7 2.63387 -0.00088 -0.00007 -0.00060 -0.00066 2.63322 R8 2.63561 0.00149 0.00007 0.00558 0.00565 2.64126 R9 2.61977 -0.00001 0.00006 0.00051 0.00057 2.62034 R10 2.01862 0.00046 0.00018 -0.00092 -0.00074 2.01789 R11 2.61658 -0.00097 0.00005 -0.00382 -0.00377 2.61281 R12 2.03139 0.00021 0.00005 0.00051 0.00056 2.03196 R13 2.62104 -0.00006 0.00012 -0.00171 -0.00160 2.61945 R14 2.03213 0.00018 0.00005 0.00014 0.00019 2.03232 R15 2.61033 -0.00029 0.00010 -0.00036 -0.00027 2.61006 R16 2.03144 0.00017 0.00005 0.00058 0.00064 2.03208 R17 2.02611 -0.00021 0.00012 -0.00189 -0.00177 2.02433 R18 2.61846 0.00178 0.00050 0.00157 0.00212 2.62057 R19 2.63264 -0.00192 0.00005 -0.00334 -0.00325 2.62939 R20 2.62317 -0.00155 -0.00021 -0.00303 -0.00325 2.61992 R21 2.03023 0.00076 0.00018 0.00150 0.00167 2.03190 R22 2.61315 0.00121 0.00032 0.00200 0.00227 2.61542 R23 2.03128 0.00028 0.00007 0.00063 0.00069 2.03198 R24 2.62365 -0.00139 -0.00029 -0.00416 -0.00450 2.61915 R25 2.03169 0.00014 0.00006 0.00010 0.00016 2.03185 R26 2.61138 0.00186 0.00055 0.00409 0.00465 2.61603 R27 2.03204 0.00011 0.00005 0.00049 0.00054 2.03258 R28 2.02794 0.00092 -0.00004 0.00030 0.00026 2.02820 R29 1.78953 0.00125 0.00047 0.00197 0.00244 1.79197 A1 1.93537 -0.00365 0.00122 -0.03963 -0.03840 1.89697 A2 1.93809 0.00344 -0.00065 0.02088 0.02002 1.95811 A3 1.80364 0.00042 0.00079 0.00200 0.00265 1.80629 A4 1.97367 -0.00119 -0.00053 -0.00143 -0.00189 1.97178 A5 1.89592 0.00105 -0.00016 0.00903 0.00880 1.90472 A6 1.90885 0.00009 -0.00056 0.01008 0.00938 1.91823 A7 2.18483 -0.00319 -0.00175 0.00392 0.00204 2.18688 A8 2.01346 -0.00128 0.00139 -0.01808 -0.01683 1.99664 A9 2.08095 0.00459 0.00075 0.01605 0.01668 2.09764 A10 2.19184 -0.00229 -0.00116 0.00088 -0.00038 2.19146 A11 2.01854 0.00242 0.00083 0.00433 0.00506 2.02360 A12 2.07280 -0.00012 0.00034 -0.00521 -0.00492 2.06788 A13 2.09977 -0.00012 -0.00012 0.00159 0.00148 2.10125 A14 2.10161 -0.00032 -0.00009 -0.00140 -0.00151 2.10010 A15 2.08177 0.00044 0.00023 -0.00024 -0.00003 2.08174 A16 2.10088 0.00024 -0.00014 0.00206 0.00192 2.10280 A17 2.08461 0.00006 0.00017 -0.00117 -0.00102 2.08360 A18 2.09769 -0.00030 -0.00004 -0.00088 -0.00093 2.09676 A19 2.08946 0.00050 0.00025 -0.00060 -0.00036 2.08910 A20 2.09627 -0.00018 -0.00010 0.00038 0.00028 2.09655 A21 2.09745 -0.00032 -0.00015 0.00021 0.00006 2.09752 A22 2.09487 -0.00050 -0.00012 -0.00037 -0.00050 2.09437 A23 2.10020 -0.00019 -0.00011 -0.00050 -0.00061 2.09959 A24 2.08811 0.00070 0.00023 0.00087 0.00111 2.08922 A25 2.10856 0.00001 -0.00020 0.00251 0.00232 2.11088 A26 2.07677 -0.00034 -0.00005 -0.00093 -0.00099 2.07578 A27 2.09786 0.00033 0.00025 -0.00159 -0.00134 2.09652 A28 2.09220 0.00089 -0.00141 0.00842 0.00656 2.09877 A29 2.11604 -0.00179 0.00155 -0.01029 -0.00917 2.10687 A30 2.07481 0.00091 -0.00015 0.00265 0.00229 2.07710 A31 2.10612 -0.00059 0.00004 -0.00286 -0.00273 2.10339 A32 2.09685 -0.00100 -0.00053 -0.00102 -0.00160 2.09525 A33 2.08019 0.00159 0.00049 0.00388 0.00432 2.08451 A34 2.09668 -0.00009 0.00009 0.00178 0.00186 2.09854 A35 2.08591 0.00040 0.00006 -0.00100 -0.00094 2.08497 A36 2.10057 -0.00031 -0.00013 -0.00077 -0.00090 2.09967 A37 2.08625 0.00053 0.00001 0.00017 0.00014 2.08639 A38 2.10061 -0.00040 -0.00005 0.00010 0.00008 2.10069 A39 2.09632 -0.00013 0.00004 -0.00028 -0.00021 2.09611 A40 2.09916 -0.00023 0.00000 -0.00058 -0.00055 2.09860 A41 2.09542 -0.00001 -0.00008 -0.00051 -0.00060 2.09482 A42 2.08860 0.00024 0.00007 0.00109 0.00116 2.08976 A43 2.10333 -0.00054 0.00002 -0.00117 -0.00111 2.10222 A44 2.08900 0.00011 0.00025 -0.00339 -0.00327 2.08573 A45 2.09067 0.00044 -0.00028 0.00497 0.00456 2.09523 A46 1.90748 -0.00098 -0.00015 -0.00360 -0.00375 1.90372 D1 1.64275 -0.00053 0.00214 -0.03497 -0.03304 1.60971 D2 -1.40243 -0.00218 -0.00194 -0.05873 -0.06069 -1.46311 D3 -0.56714 0.00119 0.00239 -0.01875 -0.01635 -0.58349 D4 2.67087 -0.00045 -0.00169 -0.04251 -0.04400 2.62686 D5 -2.61194 -0.00073 0.00291 -0.04132 -0.03850 -2.65044 D6 0.62607 -0.00238 -0.00117 -0.06508 -0.06615 0.55992 D7 1.53064 -0.00107 0.01028 0.10430 0.11448 1.64512 D8 -1.62887 -0.00050 0.00960 0.15558 0.16503 -1.46385 D9 -2.56247 -0.00030 0.00998 0.09952 0.10962 -2.45285 D10 0.56120 0.00027 0.00930 0.15079 0.16017 0.72137 D11 -0.44000 -0.00023 0.00879 0.11778 0.12663 -0.31337 D12 2.68367 0.00034 0.00812 0.16906 0.17717 2.86084 D13 -3.01450 -0.00213 0.00176 -0.03870 -0.03708 -3.05158 D14 1.08007 0.00092 0.00105 -0.00131 -0.00021 1.07987 D15 -1.03510 0.00031 0.00202 -0.01906 -0.01695 -1.05205 D16 0.23822 -0.00101 -0.01005 -0.01753 -0.02768 0.21054 D17 -2.90374 -0.00091 -0.00886 -0.04228 -0.05131 -2.95505 D18 -3.00322 0.00038 -0.00578 0.00532 -0.00029 -3.00351 D19 0.13801 0.00048 -0.00460 -0.01943 -0.02392 0.11409 D20 3.13976 0.00018 0.00081 -0.01649 -0.01564 3.12412 D21 0.00789 0.00025 -0.00009 -0.01005 -0.01012 -0.00222 D22 -0.00146 0.00008 -0.00041 0.00897 0.00853 0.00707 D23 -3.13332 0.00015 -0.00131 0.01540 0.01406 -3.11927 D24 3.13626 -0.00007 -0.00032 0.01299 0.01268 -3.13424 D25 -0.00408 -0.00003 -0.00055 0.01524 0.01469 0.01061 D26 -0.00567 0.00002 0.00077 -0.00997 -0.00919 -0.01486 D27 3.13717 0.00006 0.00053 -0.00772 -0.00717 3.13000 D28 0.00713 -0.00014 -0.00014 -0.00345 -0.00360 0.00353 D29 -3.13496 -0.00002 -0.00030 0.00587 0.00557 -3.12939 D30 3.13911 -0.00021 0.00074 -0.00981 -0.00907 3.13003 D31 -0.00298 -0.00010 0.00059 -0.00050 0.00009 -0.00289 D32 -0.00569 0.00010 0.00036 -0.00127 -0.00092 -0.00661 D33 3.13767 0.00007 0.00017 0.00399 0.00416 -3.14136 D34 3.13641 -0.00002 0.00051 -0.01066 -0.01016 3.12625 D35 -0.00342 -0.00005 0.00032 -0.00539 -0.00507 -0.00850 D36 -0.00142 -0.00001 -0.00001 0.00032 0.00031 -0.00111 D37 3.14112 -0.00004 -0.00016 -0.00080 -0.00096 3.14016 D38 3.13841 0.00003 0.00019 -0.00496 -0.00477 3.13364 D39 -0.00224 -0.00001 0.00003 -0.00608 -0.00604 -0.00828 D40 0.00714 -0.00006 -0.00057 0.00540 0.00485 0.01199 D41 -3.13571 -0.00010 -0.00033 0.00313 0.00281 -3.13290 D42 -3.13539 -0.00002 -0.00041 0.00652 0.00611 -3.12928 D43 0.00494 -0.00006 -0.00017 0.00424 0.00407 0.00901 D44 3.12681 0.00042 -0.00207 0.03662 0.03481 -3.12156 D45 -0.02351 0.00036 -0.00190 0.03650 0.03481 0.01129 D46 0.00272 -0.00011 -0.00142 -0.01331 -0.01476 -0.01204 D47 3.13558 -0.00017 -0.00125 -0.01344 -0.01477 3.12081 D48 -3.12296 -0.00043 0.00135 -0.03521 -0.03368 3.12655 D49 0.03891 -0.00101 0.00180 -0.05889 -0.05689 -0.01798 D50 0.00089 0.00014 0.00067 0.01563 0.01630 0.01718 D51 -3.12043 -0.00045 0.00112 -0.00805 -0.00692 -3.12735 D52 -0.00677 0.00006 0.00124 0.00408 0.00535 -0.00142 D53 -3.14126 0.00000 0.00014 0.00315 0.00328 -3.13798 D54 -3.13971 0.00013 0.00108 0.00423 0.00538 -3.13433 D55 0.00899 0.00006 -0.00002 0.00329 0.00331 0.01230 D56 0.00712 -0.00003 -0.00029 0.00307 0.00275 0.00988 D57 -3.13526 -0.00001 -0.00098 0.00162 0.00062 -3.13463 D58 3.14155 0.00004 0.00082 0.00401 0.00484 -3.13679 D59 -0.00083 0.00006 0.00013 0.00256 0.00271 0.00188 D60 -0.00355 0.00006 -0.00045 -0.00073 -0.00119 -0.00474 D61 3.13893 0.00002 -0.00067 0.00005 -0.00057 3.13836 D62 3.13883 0.00004 0.00023 0.00072 0.00093 3.13976 D63 -0.00187 0.00000 0.00002 0.00150 0.00155 -0.00032 D64 -0.00047 -0.00011 0.00026 -0.00872 -0.00842 -0.00889 D65 3.12083 0.00047 -0.00018 0.01488 0.01482 3.13566 D66 3.14024 -0.00008 0.00047 -0.00951 -0.00904 3.13120 D67 -0.02164 0.00051 0.00003 0.01409 0.01420 -0.00744 Item Value Threshold Converged? Maximum Force 0.004586 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.567285 0.001800 NO RMS Displacement 0.108963 0.001200 NO Predicted change in Energy=-5.117225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366800 0.102471 -0.515953 2 6 0 0.311596 0.516328 0.965288 3 6 0 1.326891 0.141526 2.011590 4 6 0 2.575351 -0.425253 1.763033 5 6 0 3.437793 -0.709772 2.810875 6 6 0 3.069364 -0.439057 4.115736 7 6 0 1.831682 0.128125 4.376240 8 6 0 0.973438 0.421414 3.334575 9 1 0 0.019746 0.867092 3.533019 10 1 0 1.534736 0.341500 5.387490 11 1 0 3.742877 -0.661861 4.924037 12 1 0 4.401832 -1.136612 2.599617 13 1 0 2.883806 -0.632354 0.761932 14 8 0 -0.672655 1.126902 1.272281 15 6 0 -0.416104 -1.190229 -0.690412 16 6 0 -1.749269 -1.153708 -1.070423 17 6 0 -2.474463 -2.327281 -1.208023 18 6 0 -1.872882 -3.550477 -0.968433 19 6 0 -0.543564 -3.593539 -0.578507 20 6 0 0.179266 -2.421640 -0.435084 21 1 0 1.206932 -2.458287 -0.127697 22 1 0 -0.069134 -4.539740 -0.387388 23 1 0 -2.431659 -4.462193 -1.080750 24 1 0 -3.506285 -2.279392 -1.506797 25 1 0 -2.231363 -0.210155 -1.253251 26 8 0 1.676090 0.014446 -0.990099 27 1 0 1.657150 -0.163850 -1.921263 28 1 0 -0.156892 0.906951 -1.023466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538961 0.000000 3 C 2.704029 1.505339 0.000000 4 C 3.217136 2.578285 1.393439 0.000000 5 C 4.599839 3.831790 2.412358 1.386625 0.000000 6 C 5.389773 4.294574 2.792977 2.404049 1.382639 7 C 5.106867 3.754458 2.417967 2.772747 2.394166 8 C 3.911049 2.461821 1.397697 2.398482 2.761682 9 H 4.135126 2.607960 2.133031 3.366619 3.832888 10 H 6.022612 4.591569 3.388199 3.848049 3.371312 11 H 6.447914 5.369684 3.868432 3.378025 2.135610 12 H 5.246292 4.704600 3.381519 2.131182 1.075264 13 H 2.916895 2.824373 2.141149 1.067819 2.123926 14 O 2.308183 1.198247 2.348559 3.633121 4.757775 15 C 1.521330 2.486609 3.480289 3.943777 5.228993 16 C 2.522533 3.343697 4.543038 5.221250 6.493625 17 C 3.802030 4.535584 5.559785 6.159992 7.329573 18 C 4.308705 5.005010 5.722758 6.083971 7.110277 19 C 3.806989 4.472763 4.915070 5.024786 5.971200 20 C 2.532359 3.257331 3.724657 3.815560 4.907620 21 H 2.722874 3.293110 3.368971 3.095264 4.082799 22 H 4.664407 5.247715 5.442264 5.342904 6.098859 23 H 5.383914 6.041307 6.699514 7.032364 7.979717 24 H 4.653583 5.338864 6.449766 7.149540 8.326237 25 H 2.718786 3.452005 4.841905 5.678797 6.993287 26 O 1.395279 2.436651 3.024604 2.929461 4.251528 27 H 1.926350 3.256583 3.958492 3.805977 5.085454 28 H 1.085823 2.080195 3.463965 4.123651 5.498884 6 7 8 9 10 6 C 0.000000 7 C 1.386151 0.000000 8 C 2.396566 1.381183 0.000000 9 H 3.368345 2.130775 1.071231 0.000000 10 H 2.140493 1.075329 2.129766 2.451633 0.000000 11 H 1.075459 2.139352 3.371893 4.258442 2.469293 12 H 2.135573 3.370700 3.836860 4.908028 4.263483 13 H 3.364491 3.840380 3.373192 4.257946 4.915706 14 O 4.953804 4.111426 2.731372 2.378626 4.735439 15 C 5.984296 5.697505 4.552883 4.718040 6.564516 16 C 7.115209 6.643226 5.412777 5.329609 7.397634 17 C 7.914658 7.466987 6.330762 6.237193 8.166815 18 C 7.743093 7.471374 6.511016 6.584833 8.194944 19 C 6.711179 6.636422 5.808043 6.092553 7.442916 20 C 5.743976 5.690397 4.787901 5.156262 6.585940 21 H 5.054964 5.231184 4.509382 5.086098 6.193832 22 H 6.851562 6.935000 6.289120 6.679171 7.729691 23 H 8.570318 8.308179 7.412112 7.463078 8.980306 24 H 8.845274 8.300612 7.127494 6.908908 8.933766 25 H 7.548253 6.950823 5.631855 5.397809 7.654233 26 O 5.311914 5.369798 4.400244 4.891736 6.387534 27 H 6.206081 6.306684 5.332338 5.787325 7.327226 28 H 6.215454 5.806705 4.528346 4.560082 6.654450 11 12 13 14 15 11 H 0.000000 12 H 2.462223 0.000000 13 H 4.249941 2.436342 0.000000 14 O 6.002660 5.712769 4.000482 0.000000 15 C 7.007020 5.834352 3.648278 3.047471 0.000000 16 C 8.144884 7.162787 5.009463 3.442171 1.386748 17 C 8.889944 7.949795 5.955212 4.618420 2.407831 18 C 8.637248 7.611159 5.842575 5.323459 2.787520 19 C 7.566129 6.371334 4.723586 5.071947 2.409288 20 C 6.672055 5.356375 3.456722 4.029021 1.391413 21 H 5.931120 4.403686 2.633891 4.283266 2.135150 22 H 7.601356 6.363412 5.030752 5.935451 3.381041 23 H 9.414079 8.444003 6.805683 6.314178 3.862717 24 H 9.824581 8.983702 6.978047 5.230256 3.376682 25 H 8.605491 7.726719 5.513998 3.255089 2.138340 26 O 6.301270 4.651952 2.224082 3.445653 2.432762 27 H 7.173312 5.377536 2.987259 4.158456 2.620463 28 H 7.283005 6.171292 3.847461 2.363227 2.139224 16 17 18 19 20 16 C 0.000000 17 C 1.386403 0.000000 18 C 2.402120 1.384020 0.000000 19 C 2.765589 2.393339 1.385995 0.000000 20 C 2.393858 2.765613 2.402092 1.384342 0.000000 21 H 3.365974 3.838871 3.374162 2.134540 1.073278 22 H 3.841172 3.369573 2.137700 1.075596 2.133150 23 H 3.378141 2.139131 1.075209 2.138156 3.376045 24 H 2.131828 1.075275 2.138575 3.371413 3.840846 25 H 1.075237 2.131518 3.371555 3.840734 3.372121 26 O 3.619961 4.770563 5.030342 4.256034 2.912565 27 H 3.647936 4.717984 4.983799 4.290560 3.080663 28 H 2.604647 3.983146 4.776643 4.538934 3.396868 21 22 23 24 25 21 H 0.000000 22 H 2.455246 0.000000 23 H 4.261842 2.463390 0.000000 24 H 4.914096 4.263363 2.470012 0.000000 25 H 4.259442 4.916326 4.260247 2.443656 0.000000 26 O 2.660499 4.914232 6.076357 5.690842 3.922740 27 H 2.946866 4.947853 5.991709 5.595388 3.945747 28 H 3.739953 5.484409 5.831429 4.648099 2.367310 26 27 28 26 O 0.000000 27 H 0.948269 0.000000 28 H 2.038996 2.289848 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714707 1.097289 -1.020124 2 6 0 0.450314 1.282603 -0.031799 3 6 0 1.666387 0.399585 0.054760 4 6 0 2.038230 -0.561769 -0.882899 5 6 0 3.196030 -1.303880 -0.705418 6 6 0 3.994373 -1.103150 0.405459 7 6 0 3.637640 -0.147296 1.343809 8 6 0 2.489963 0.600307 1.166060 9 1 0 2.216638 1.345041 1.885923 10 1 0 4.250747 0.015920 2.212020 11 1 0 4.891253 -1.681812 0.537247 12 1 0 3.473475 -2.033577 -1.444850 13 1 0 1.441561 -0.725154 -1.753260 14 8 0 0.295701 2.173807 0.754106 15 6 0 -1.786065 0.245101 -0.356488 16 6 0 -2.847853 0.846099 0.302661 17 6 0 -3.814535 0.075006 0.929603 18 6 0 -3.730096 -1.306166 0.902315 19 6 0 -2.666032 -1.913076 0.253925 20 6 0 -1.697279 -1.143437 -0.367025 21 1 0 -0.871707 -1.616542 -0.863541 22 1 0 -2.591134 -2.985805 0.230498 23 1 0 -4.482127 -1.906199 1.382403 24 1 0 -4.632412 0.558720 1.432907 25 1 0 -2.922502 1.918170 0.337664 26 8 0 -0.289762 0.581487 -2.244940 27 1 0 -1.024555 0.560275 -2.843976 28 1 0 -1.094963 2.105316 -1.155398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0222871 0.3215584 0.3074333 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.3773598068 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.863961608 A.U. after 17 cycles Convg = 0.3573D-08 -V/T = 2.0012 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 -0.002414030 0.001389744 0.002209357 2 6 -0.003547543 0.001350226 -0.000930670 3 6 -0.000047901 0.002239362 0.001587383 4 6 -0.001925460 0.000153051 -0.000774959 5 6 0.000555522 -0.000184633 -0.000810591 6 6 0.000486871 0.000112638 -0.000332656 7 6 -0.001675251 0.000450193 0.000205336 8 6 0.000466450 -0.001060030 -0.000687380 9 1 -0.000925745 0.000252425 -0.000385244 10 1 0.000335345 0.000156155 -0.000059814 11 1 -0.000022572 -0.000152861 0.000094445 12 1 -0.000129555 -0.000336477 0.000091993 13 1 0.000245920 0.000153121 -0.001673879 14 8 0.003597464 -0.000427210 0.002187580 15 6 0.000622857 -0.001070844 0.000905329 16 6 -0.001548157 -0.001075123 -0.000389370 17 6 -0.000691071 0.001012977 -0.000614412 18 6 0.000471639 0.000336163 0.000370744 19 6 0.000905022 -0.000484377 -0.000111205 20 6 -0.000305821 0.000981734 -0.001612768 21 1 0.000689896 -0.000803200 -0.000295369 22 1 -0.000073667 0.000138031 0.000297368 23 1 -0.000256430 0.000102149 -0.000026568 24 1 -0.000108355 -0.000485370 0.000005630 25 1 0.000636385 0.000488422 0.000051684 26 8 0.004643237 -0.000539142 -0.000402336 27 1 -0.000203080 -0.000613663 0.000464118 28 1 0.000218030 -0.002083461 0.000636254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643237 RMS 0.001149801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006528230 RMS 0.001207568 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 DE= 3.31D-05 DEPred=-5.12D-04 R=-6.47D-02 Trust test=-6.47D-02 RLast= 3.96D-01 DXMaxT set to 5.05D-01 ITU= -1 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00264 0.00446 0.01047 0.01285 Eigenvalues --- 0.01527 0.01742 0.01758 0.01762 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01777 0.01786 0.01798 Eigenvalues --- 0.01952 0.02180 0.05037 0.05984 0.06904 Eigenvalues --- 0.07928 0.15882 0.15964 0.15995 0.15999 Eigenvalues --- 0.16000 0.16004 0.16009 0.16017 0.16066 Eigenvalues --- 0.16085 0.16652 0.18836 0.19838 0.21843 Eigenvalues --- 0.22014 0.22034 0.22117 0.23185 0.23612 Eigenvalues --- 0.24715 0.25589 0.27271 0.28466 0.30186 Eigenvalues --- 0.32971 0.34200 0.34548 0.34744 0.34786 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34854 0.35371 0.36669 0.38036 0.38233 Eigenvalues --- 0.38992 0.39775 0.40307 0.41218 0.41697 Eigenvalues --- 0.41800 0.41816 0.41872 0.41952 0.43938 Eigenvalues --- 0.47422 0.65714 0.78957 RFO step: Lambda=-6.72159263D-04 EMin= 2.06809159D-03 Quartic linear search produced a step of -0.51065. Iteration 1 RMS(Cart)= 0.10533945 RMS(Int)= 0.00360031 Iteration 2 RMS(Cart)= 0.00618856 RMS(Int)= 0.00003703 Iteration 3 RMS(Cart)= 0.00001817 RMS(Int)= 0.00003565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90822 -0.00061 0.00001 -0.00233 -0.00231 2.90590 R2 2.87490 0.00072 -0.00576 0.00652 0.00076 2.87565 R3 2.63670 0.00422 0.00184 0.00529 0.00713 2.64382 R4 2.05191 -0.00195 -0.00107 -0.00162 -0.00268 2.04922 R5 2.84468 -0.00413 -0.00491 -0.00170 -0.00661 2.83807 R6 2.26436 -0.00261 -0.00174 -0.00102 -0.00276 2.26160 R7 2.63322 -0.00152 0.00034 -0.00125 -0.00092 2.63230 R8 2.64126 -0.00169 -0.00289 0.00007 -0.00282 2.63844 R9 2.62034 -0.00033 -0.00029 0.00025 -0.00004 2.62030 R10 2.01789 0.00161 0.00038 0.00129 0.00166 2.01955 R11 2.61281 0.00088 0.00193 0.00010 0.00203 2.61484 R12 2.03196 0.00000 -0.00029 0.00028 -0.00001 2.03195 R13 2.61945 0.00153 0.00081 0.00144 0.00226 2.62170 R14 2.03232 0.00009 -0.00010 0.00039 0.00030 2.03262 R15 2.61006 -0.00057 0.00014 -0.00025 -0.00012 2.60994 R16 2.03208 -0.00012 -0.00033 0.00012 -0.00021 2.03187 R17 2.02433 0.00086 0.00091 0.00091 0.00182 2.02615 R18 2.62057 0.00110 -0.00108 0.00559 0.00449 2.62507 R19 2.62939 -0.00025 0.00166 -0.00545 -0.00381 2.62558 R20 2.61992 -0.00040 0.00166 -0.00432 -0.00265 2.61727 R21 2.03190 0.00013 -0.00085 0.00107 0.00021 2.03211 R22 2.61542 0.00037 -0.00116 0.00412 0.00299 2.61840 R23 2.03198 0.00008 -0.00035 0.00061 0.00026 2.03223 R24 2.61915 0.00052 0.00230 -0.00275 -0.00044 2.61871 R25 2.03185 0.00005 -0.00008 0.00024 0.00016 2.03201 R26 2.61603 -0.00025 -0.00237 0.00418 0.00180 2.61783 R27 2.03258 -0.00010 -0.00028 0.00015 -0.00012 2.03246 R28 2.02820 0.00060 -0.00013 0.00094 0.00081 2.02901 R29 1.79197 -0.00034 -0.00125 -0.00022 -0.00147 1.79050 A1 1.89697 0.00349 0.01961 -0.00590 0.01372 1.91069 A2 1.95811 -0.00192 -0.01022 0.00195 -0.00818 1.94993 A3 1.80629 -0.00037 -0.00136 0.00406 0.00280 1.80910 A4 1.97178 -0.00142 0.00096 -0.00065 0.00028 1.97207 A5 1.90472 -0.00111 -0.00449 -0.00616 -0.01063 1.89408 A6 1.91823 0.00145 -0.00479 0.00677 0.00205 1.92028 A7 2.18688 -0.00579 -0.00104 -0.01379 -0.01478 2.17210 A8 1.99664 0.00653 0.00859 0.00754 0.01619 2.01283 A9 2.09764 -0.00071 -0.00852 0.00721 -0.00126 2.09638 A10 2.19146 -0.00424 0.00019 -0.00845 -0.00823 2.18323 A11 2.02360 0.00163 -0.00258 0.00547 0.00291 2.02651 A12 2.06788 0.00261 0.00251 0.00297 0.00550 2.07338 A13 2.10125 -0.00083 -0.00076 -0.00146 -0.00222 2.09903 A14 2.10010 0.00000 0.00077 0.00033 0.00111 2.10121 A15 2.08174 0.00083 0.00001 0.00109 0.00111 2.08285 A16 2.10280 -0.00075 -0.00098 -0.00084 -0.00182 2.10098 A17 2.08360 0.00044 0.00052 0.00124 0.00177 2.08536 A18 2.09676 0.00031 0.00048 -0.00041 0.00007 2.09683 A19 2.08910 0.00054 0.00018 0.00200 0.00218 2.09128 A20 2.09655 -0.00025 -0.00014 -0.00080 -0.00094 2.09561 A21 2.09752 -0.00029 -0.00003 -0.00120 -0.00123 2.09629 A22 2.09437 -0.00056 0.00025 -0.00151 -0.00126 2.09311 A23 2.09959 0.00006 0.00031 -0.00085 -0.00054 2.09905 A24 2.08922 0.00050 -0.00057 0.00237 0.00180 2.09102 A25 2.11088 -0.00101 -0.00119 -0.00116 -0.00234 2.10854 A26 2.07578 -0.00007 0.00050 -0.00124 -0.00073 2.07505 A27 2.09652 0.00108 0.00068 0.00238 0.00307 2.09959 A28 2.09877 -0.00070 -0.00335 -0.00837 -0.01156 2.08720 A29 2.10687 0.00047 0.00468 0.00497 0.00981 2.11667 A30 2.07710 0.00024 -0.00117 0.00324 0.00214 2.07924 A31 2.10339 0.00017 0.00139 -0.00142 -0.00007 2.10332 A32 2.09525 -0.00089 0.00081 -0.00512 -0.00430 2.09095 A33 2.08451 0.00071 -0.00221 0.00649 0.00429 2.08881 A34 2.09854 -0.00073 -0.00095 -0.00101 -0.00196 2.09658 A35 2.08497 0.00086 0.00048 0.00218 0.00266 2.08763 A36 2.09967 -0.00013 0.00046 -0.00117 -0.00071 2.09896 A37 2.08639 0.00067 -0.00007 0.00139 0.00133 2.08771 A38 2.10069 -0.00061 -0.00004 -0.00204 -0.00208 2.09860 A39 2.09611 -0.00006 0.00011 0.00066 0.00076 2.09687 A40 2.09860 -0.00017 0.00028 0.00017 0.00044 2.09905 A41 2.09482 0.00015 0.00031 0.00047 0.00078 2.09560 A42 2.08976 0.00001 -0.00059 -0.00064 -0.00122 2.08854 A43 2.10222 -0.00018 0.00057 -0.00236 -0.00180 2.10042 A44 2.08573 0.00086 0.00167 0.00130 0.00303 2.08876 A45 2.09523 -0.00067 -0.00233 0.00103 -0.00123 2.09400 A46 1.90372 -0.00038 0.00192 -0.00289 -0.00097 1.90275 D1 1.60971 -0.00010 0.01687 -0.02996 -0.01301 1.59670 D2 -1.46311 -0.00046 0.03099 -0.04662 -0.01565 -1.47877 D3 -0.58349 0.00050 0.00835 -0.02611 -0.01776 -0.60125 D4 2.62686 0.00014 0.02247 -0.04277 -0.02040 2.60646 D5 -2.65044 -0.00005 0.01966 -0.03753 -0.01780 -2.66824 D6 0.55992 -0.00041 0.03378 -0.05419 -0.02045 0.53947 D7 1.64512 0.00021 -0.05846 -0.09197 -0.15042 1.49471 D8 -1.46385 -0.00035 -0.08427 -0.08622 -0.17043 -1.63428 D9 -2.45285 -0.00066 -0.05598 -0.09436 -0.15041 -2.60325 D10 0.72137 -0.00122 -0.08179 -0.08861 -0.17042 0.55094 D11 -0.31337 -0.00057 -0.06466 -0.09058 -0.15525 -0.46862 D12 2.86084 -0.00113 -0.09047 -0.08483 -0.17527 2.68558 D13 -3.05158 0.00053 0.01894 -0.02169 -0.00269 -3.05427 D14 1.07987 -0.00153 0.00011 -0.01486 -0.01479 1.06508 D15 -1.05205 -0.00016 0.00865 -0.01140 -0.00278 -1.05483 D16 0.21054 -0.00040 0.01414 0.00763 0.02185 0.23238 D17 -2.95505 0.00010 0.02620 0.00742 0.03369 -2.92136 D18 -3.00351 0.00022 0.00015 0.02513 0.02521 -2.97830 D19 0.11409 0.00072 0.01222 0.02492 0.03705 0.15114 D20 3.12412 0.00043 0.00799 0.00345 0.01139 3.13551 D21 -0.00222 0.00043 0.00517 0.00591 0.01104 0.00882 D22 0.00707 -0.00007 -0.00436 0.00364 -0.00071 0.00637 D23 -3.11927 -0.00007 -0.00718 0.00611 -0.00105 -3.12032 D24 -3.13424 -0.00018 -0.00647 -0.00117 -0.00770 3.14124 D25 0.01061 -0.00022 -0.00750 0.00114 -0.00641 0.00420 D26 -0.01486 0.00019 0.00469 -0.00154 0.00316 -0.01170 D27 3.13000 0.00015 0.00366 0.00077 0.00445 3.13445 D28 0.00353 -0.00008 0.00184 -0.00347 -0.00164 0.00190 D29 -3.12939 -0.00018 -0.00284 -0.00207 -0.00491 -3.13430 D30 3.13003 -0.00008 0.00463 -0.00592 -0.00129 3.12874 D31 -0.00289 -0.00018 -0.00005 -0.00452 -0.00457 -0.00746 D32 -0.00661 0.00012 0.00047 0.00110 0.00158 -0.00503 D33 -3.14136 -0.00003 -0.00212 0.00210 -0.00002 -3.14138 D34 3.12625 0.00022 0.00519 -0.00030 0.00489 3.13114 D35 -0.00850 0.00007 0.00259 0.00069 0.00328 -0.00521 D36 -0.00111 0.00000 -0.00016 0.00101 0.00086 -0.00025 D37 3.14016 0.00001 0.00049 0.00099 0.00147 -3.14155 D38 3.13364 0.00015 0.00244 0.00002 0.00247 3.13610 D39 -0.00828 0.00016 0.00309 0.00000 0.00308 -0.00520 D40 0.01199 -0.00018 -0.00248 -0.00080 -0.00329 0.00870 D41 -3.13290 -0.00013 -0.00143 -0.00315 -0.00460 -3.13750 D42 -3.12928 -0.00018 -0.00312 -0.00078 -0.00390 -3.13318 D43 0.00901 -0.00014 -0.00208 -0.00312 -0.00521 0.00380 D44 -3.12156 -0.00021 -0.01778 0.00671 -0.01109 -3.13265 D45 0.01129 -0.00022 -0.01777 -0.00025 -0.01803 -0.00674 D46 -0.01204 0.00035 0.00754 0.00109 0.00865 -0.00339 D47 3.12081 0.00033 0.00754 -0.00587 0.00171 3.12252 D48 3.12655 0.00010 0.01720 -0.00646 0.01077 3.13732 D49 -0.01798 0.00006 0.02905 -0.01715 0.01191 -0.00607 D50 0.01718 -0.00043 -0.00832 -0.00057 -0.00890 0.00828 D51 -3.12735 -0.00047 0.00353 -0.01126 -0.00777 -3.13512 D52 -0.00142 -0.00001 -0.00273 -0.00085 -0.00357 -0.00499 D53 -3.13798 -0.00010 -0.00168 -0.00007 -0.00174 -3.13972 D54 -3.13433 0.00001 -0.00275 0.00613 0.00340 -3.13093 D55 0.01230 -0.00008 -0.00169 0.00691 0.00523 0.01753 D56 0.00988 -0.00025 -0.00141 0.00001 -0.00139 0.00849 D57 -3.13463 -0.00011 -0.00032 0.00279 0.00247 -3.13216 D58 -3.13679 -0.00015 -0.00247 -0.00077 -0.00322 -3.14001 D59 0.00188 -0.00001 -0.00138 0.00202 0.00064 0.00252 D60 -0.00474 0.00016 0.00061 0.00052 0.00113 -0.00361 D61 3.13836 0.00007 0.00029 -0.00029 -0.00001 3.13835 D62 3.13976 0.00002 -0.00047 -0.00225 -0.00272 3.13704 D63 -0.00032 -0.00006 -0.00079 -0.00306 -0.00386 -0.00418 D64 -0.00889 0.00018 0.00430 -0.00023 0.00407 -0.00482 D65 3.13566 0.00022 -0.00757 0.01051 0.00293 3.13858 D66 3.13120 0.00027 0.00462 0.00058 0.00520 3.13640 D67 -0.00744 0.00030 -0.00725 0.01133 0.00406 -0.00338 Item Value Threshold Converged? Maximum Force 0.006528 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.495280 0.001800 NO RMS Displacement 0.106327 0.001200 NO Predicted change in Energy=-6.078964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405143 0.074988 -0.523571 2 6 0 0.327472 0.545858 0.938238 3 6 0 1.318129 0.174592 2.004208 4 6 0 2.560186 -0.412321 1.773669 5 6 0 3.401574 -0.707477 2.835561 6 6 0 3.015521 -0.424408 4.133826 7 6 0 1.782119 0.163530 4.374198 8 6 0 0.944629 0.464315 3.317960 9 1 0 -0.008289 0.922161 3.496623 10 1 0 1.474930 0.386621 5.380160 11 1 0 3.672195 -0.655274 4.953844 12 1 0 4.360396 -1.154284 2.642665 13 1 0 2.879988 -0.627119 0.776820 14 8 0 -0.638439 1.195507 1.216205 15 6 0 -0.386983 -1.214375 -0.684013 16 6 0 -1.753638 -1.154220 -0.925481 17 6 0 -2.495013 -2.315842 -1.064108 18 6 0 -1.875716 -3.551648 -0.968494 19 6 0 -0.513387 -3.617854 -0.723514 20 6 0 0.227323 -2.456163 -0.579062 21 1 0 1.282113 -2.512898 -0.386593 22 1 0 -0.025790 -4.573280 -0.644940 23 1 0 -2.447983 -4.454598 -1.084448 24 1 0 -3.551889 -2.252410 -1.252512 25 1 0 -2.243245 -0.199052 -0.991161 26 8 0 1.729081 -0.038986 -0.961226 27 1 0 1.731820 -0.254993 -1.883762 28 1 0 -0.101167 0.860985 -1.072924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537738 0.000000 3 C 2.689448 1.501842 0.000000 4 C 3.187318 2.569253 1.392954 0.000000 5 C 4.568875 3.823713 2.410381 1.386602 0.000000 6 C 5.362352 4.287050 2.788407 2.403708 1.383711 7 C 5.088423 3.750732 2.415008 2.774841 2.397643 8 C 3.898716 2.459798 1.396204 2.400697 2.764486 9 H 4.129236 2.607618 2.132029 3.368453 3.836651 10 H 6.007961 4.590499 3.386236 3.850047 3.374017 11 H 6.419423 5.362366 3.864021 3.377736 2.136138 12 H 5.213463 4.696810 3.380670 2.132234 1.075260 13 H 2.882504 2.813763 2.142107 1.068700 2.125306 14 O 2.317638 1.196785 2.343368 3.623131 4.750301 15 C 1.521730 2.498112 3.473207 3.920370 5.195913 16 C 2.516509 3.270280 4.447984 5.142460 6.396969 17 C 3.797255 4.490561 5.491527 6.101754 7.250102 18 C 4.307292 5.027844 5.737810 6.087040 7.099995 19 C 3.810611 4.561245 5.017724 5.094920 6.038561 20 C 2.537997 3.365169 3.844999 3.892928 4.979299 21 H 2.735872 3.467348 3.597198 3.273015 4.258396 22 H 4.669778 5.369992 5.600570 5.463563 6.229376 23 H 5.382570 6.066215 6.719583 7.042059 7.976509 24 H 4.648251 5.261097 6.341423 7.064075 8.212783 25 H 2.703274 3.299402 4.668535 5.546414 6.838587 26 O 1.399051 2.431977 3.001382 2.882667 4.202345 27 H 1.928492 3.252267 3.933446 3.753365 5.026413 28 H 1.084403 2.080339 3.457495 4.099658 5.477729 6 7 8 9 10 6 C 0.000000 7 C 1.387346 0.000000 8 C 2.396676 1.381122 0.000000 9 H 3.370860 2.133358 1.072193 0.000000 10 H 2.141153 1.075218 2.130709 2.456512 0.000000 11 H 1.075616 2.139817 3.371826 4.261191 2.468859 12 H 2.136578 3.373774 3.839706 4.911850 4.265463 13 H 3.365851 3.843380 3.375534 4.259077 4.918597 14 O 4.948541 4.110595 2.730956 2.381620 4.739108 15 C 5.950853 5.673546 4.539491 4.710193 6.542485 16 C 6.991000 6.505738 5.282716 5.187736 7.249754 17 C 7.807818 7.349579 6.225988 6.121171 8.036936 18 C 7.729004 7.465029 6.515826 6.590867 8.187930 19 C 6.800370 6.749435 5.926502 6.219036 7.565980 20 C 5.840667 5.815064 4.922449 5.299038 6.719395 21 H 5.272635 5.484378 4.764600 5.342672 6.457541 22 H 7.021346 7.134258 6.482565 6.881331 7.946987 23 H 8.562867 8.307688 7.422043 7.473143 8.978742 24 H 8.688216 8.120854 6.963368 6.722298 8.730735 25 H 7.346488 6.717298 5.401029 5.137349 7.400105 26 O 5.269064 5.339530 4.379510 4.880028 6.360732 27 H 6.155319 6.272142 5.309895 5.776004 7.296727 28 H 6.202920 5.805544 4.531103 4.570900 6.659684 11 12 13 14 15 11 H 0.000000 12 H 2.462555 0.000000 13 H 4.251578 2.439445 0.000000 14 O 5.998074 5.704792 3.986772 0.000000 15 C 6.969573 5.797242 3.626569 3.079220 0.000000 16 C 8.015925 7.079059 4.964488 3.369229 1.389125 17 C 8.775402 7.879468 5.927177 4.579986 2.408628 18 C 8.616402 7.594532 5.849420 5.370219 2.785695 19 C 7.650383 6.415146 4.765552 5.191011 2.407125 20 C 6.761908 5.399695 3.495776 4.160196 1.389397 21 H 6.138691 4.527479 2.731831 4.473226 2.135533 22 H 7.769957 6.460379 5.102659 6.092463 3.378495 23 H 9.399596 8.434303 6.819178 6.363266 3.860973 24 H 9.656971 8.887212 6.937492 5.144987 3.378955 25 H 8.399026 7.597712 5.436589 3.064745 2.137972 26 O 6.256481 4.599537 2.165939 3.445334 2.436414 27 H 7.118858 5.310996 2.921552 4.163157 2.617086 28 H 7.270435 6.145930 3.810943 2.375011 2.130742 16 17 18 19 20 16 C 0.000000 17 C 1.384998 0.000000 18 C 2.400919 1.385600 0.000000 19 C 2.765593 2.395429 1.385763 0.000000 20 C 2.395677 2.768767 2.403022 1.385295 0.000000 21 H 3.369301 3.842464 3.374832 2.135008 1.073706 22 H 3.841111 3.371764 2.137908 1.075530 2.133211 23 H 3.376372 2.139371 1.075293 2.138475 3.377339 24 H 2.132295 1.075410 2.139682 3.372947 3.844150 25 H 1.075348 2.132957 3.372757 3.840865 3.371658 26 O 3.657096 4.799752 5.033230 4.230066 2.871249 27 H 3.724960 4.773368 4.971917 4.206657 2.968317 28 H 2.610258 3.977788 4.757232 4.511320 3.369759 21 22 23 24 25 21 H 0.000000 22 H 2.454083 0.000000 23 H 4.262723 2.464604 0.000000 24 H 4.917849 4.264851 2.469107 0.000000 25 H 4.259992 4.916385 4.261490 2.448905 0.000000 26 O 2.578803 4.872312 6.079529 5.733475 3.975661 27 H 2.746250 4.824052 5.978824 5.683813 4.074433 28 H 3.710472 5.451613 5.810603 4.651125 2.391414 26 27 28 26 O 0.000000 27 H 0.947491 0.000000 28 H 2.042604 2.294060 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693834 0.928178 -1.167160 2 6 0 0.471784 1.278098 -0.227198 3 6 0 1.673330 0.405569 -0.002451 4 6 0 2.027057 -0.688238 -0.789078 5 6 0 3.165782 -1.422281 -0.493863 6 6 0 3.960296 -1.077526 0.585279 7 6 0 3.619064 0.012357 1.372964 8 6 0 2.488806 0.749069 1.077546 9 1 0 2.221576 1.594740 1.680061 10 1 0 4.231325 0.286641 2.213200 11 1 0 4.842659 -1.650270 0.809666 12 1 0 3.430701 -2.260164 -1.113504 13 1 0 1.431919 -0.961940 -1.633482 14 8 0 0.340183 2.291032 0.396453 15 6 0 -1.772004 0.191447 -0.385854 16 6 0 -2.734495 0.916344 0.305382 17 6 0 -3.718203 0.265508 1.031296 18 6 0 -3.753449 -1.119132 1.068916 19 6 0 -2.793368 -1.847484 0.384746 20 6 0 -1.805919 -1.196664 -0.336655 21 1 0 -1.062692 -1.765572 -0.862776 22 1 0 -2.812081 -2.922519 0.411444 23 1 0 -4.521494 -1.626411 1.624820 24 1 0 -4.457246 0.840998 1.559627 25 1 0 -2.707976 1.991242 0.289143 26 8 0 -0.256850 0.222801 -2.293585 27 1 0 -0.989059 0.095164 -2.881223 28 1 0 -1.083380 1.895951 -1.463132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0064419 0.3228421 0.3090446 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.5410845107 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.864694217 A.U. after 16 cycles Convg = 0.7087D-08 -V/T = 2.0012 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 -0.000551536 0.001243339 0.000781878 2 6 -0.000310902 -0.000121342 -0.000274884 3 6 0.000367127 0.000503153 0.000323832 4 6 -0.000331768 -0.000675476 -0.000053422 5 6 -0.000246892 0.000248751 0.000403623 6 6 0.000230899 0.000150421 -0.000564931 7 6 -0.000561197 0.000158321 -0.000170502 8 6 0.000261707 -0.000575799 0.000337711 9 1 -0.000155461 0.000083021 -0.000264067 10 1 0.000209856 0.000015542 0.000004702 11 1 -0.000087578 -0.000108082 0.000055739 12 1 -0.000045064 -0.000103531 0.000091193 13 1 -0.000128949 0.000132068 0.000103191 14 8 0.000386360 0.000434436 0.000320972 15 6 0.000027276 -0.000609549 -0.000121972 16 6 -0.001126096 -0.001061779 0.000742046 17 6 0.000044003 0.000710625 -0.000371326 18 6 0.000966090 0.000087127 0.000193890 19 6 -0.000455206 -0.000652135 -0.000343590 20 6 -0.000071789 0.001077003 -0.000333983 21 1 0.000288526 -0.000346898 -0.000109461 22 1 -0.000115309 0.000005096 0.000094056 23 1 -0.000088650 0.000030671 0.000155488 24 1 0.000046127 -0.000328609 0.000051849 25 1 0.000459249 0.000164779 -0.000240609 26 8 0.000662499 0.000428646 -0.000208333 27 1 -0.000346029 -0.000368956 -0.000753619 28 1 0.000672706 -0.000520844 0.000150531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243339 RMS 0.000434362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001341392 RMS 0.000380824 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 13 15 DE= -7.00D-04 DEPred=-6.08D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 8.4853D-01 5.8978D-01 Trust test= 1.15D+00 RLast= 1.97D-01 DXMaxT set to 5.90D-01 ITU= 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00256 0.00417 0.00887 0.01277 Eigenvalues --- 0.01422 0.01749 0.01761 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01772 0.01780 0.01786 0.01792 Eigenvalues --- 0.01868 0.02079 0.05325 0.05959 0.06850 Eigenvalues --- 0.08516 0.15710 0.15963 0.15994 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16033 0.16039 Eigenvalues --- 0.16095 0.16393 0.18473 0.19688 0.21931 Eigenvalues --- 0.22013 0.22034 0.22064 0.23537 0.23649 Eigenvalues --- 0.24916 0.25779 0.27121 0.28394 0.30194 Eigenvalues --- 0.32851 0.34163 0.34581 0.34781 0.34794 Eigenvalues --- 0.34811 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34849 0.35330 0.36033 0.38070 0.38248 Eigenvalues --- 0.38814 0.39565 0.40240 0.41283 0.41696 Eigenvalues --- 0.41799 0.41820 0.41845 0.41969 0.43547 Eigenvalues --- 0.47534 0.76434 0.83808 RFO step: Lambda=-4.17586413D-04 EMin= 1.83639465D-03 Quartic linear search produced a step of 0.26965. Iteration 1 RMS(Cart)= 0.10410596 RMS(Int)= 0.00214861 Iteration 2 RMS(Cart)= 0.00453354 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00001452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90590 0.00036 -0.00063 -0.00136 -0.00199 2.90392 R2 2.87565 0.00083 0.00325 0.00403 0.00728 2.88293 R3 2.64382 0.00060 0.00095 0.00000 0.00095 2.64477 R4 2.04922 -0.00077 -0.00016 -0.00244 -0.00260 2.04662 R5 2.83807 -0.00009 0.00081 -0.00237 -0.00156 2.83651 R6 2.26160 0.00000 0.00017 0.00015 0.00032 2.26192 R7 2.63230 -0.00038 -0.00042 -0.00131 -0.00173 2.63057 R8 2.63844 -0.00020 0.00076 -0.00130 -0.00053 2.63791 R9 2.62030 -0.00001 0.00014 0.00043 0.00057 2.62087 R10 2.01955 -0.00016 0.00025 0.00101 0.00126 2.02081 R11 2.61484 -0.00040 -0.00047 0.00032 -0.00016 2.61468 R12 2.03195 -0.00001 0.00015 0.00009 0.00023 2.03218 R13 2.62170 -0.00002 0.00018 0.00091 0.00108 2.62279 R14 2.03262 0.00001 0.00013 0.00020 0.00034 2.03295 R15 2.60994 -0.00051 -0.00010 -0.00012 -0.00023 2.60972 R16 2.03187 -0.00005 0.00012 -0.00006 0.00005 2.03192 R17 2.02615 0.00013 0.00001 0.00100 0.00101 2.02716 R18 2.62507 0.00033 0.00178 0.00349 0.00527 2.63034 R19 2.62558 -0.00013 -0.00190 -0.00106 -0.00296 2.62262 R20 2.61727 -0.00036 -0.00159 -0.00176 -0.00335 2.61391 R21 2.03211 -0.00005 0.00051 -0.00048 0.00003 2.03215 R22 2.61840 0.00016 0.00142 0.00272 0.00413 2.62253 R23 2.03223 -0.00007 0.00026 -0.00010 0.00016 2.03239 R24 2.61871 -0.00073 -0.00133 -0.00283 -0.00417 2.61454 R25 2.03201 0.00000 0.00009 0.00022 0.00031 2.03231 R26 2.61783 0.00029 0.00174 0.00301 0.00475 2.62258 R27 2.03246 -0.00005 0.00011 0.00008 0.00019 2.03264 R28 2.02901 0.00028 0.00029 0.00034 0.00062 2.02963 R29 1.79050 0.00082 0.00026 0.00323 0.00349 1.79399 A1 1.91069 -0.00020 -0.00666 0.00595 -0.00072 1.90997 A2 1.94993 0.00134 0.00319 -0.00666 -0.00350 1.94644 A3 1.80910 -0.00031 0.00147 0.00413 0.00555 1.81465 A4 1.97207 -0.00105 -0.00043 0.00008 -0.00035 1.97172 A5 1.89408 0.00074 -0.00050 0.00255 0.00205 1.89614 A6 1.92028 -0.00045 0.00308 -0.00550 -0.00243 1.91784 A7 2.17210 0.00106 -0.00344 -0.00789 -0.01136 2.16074 A8 2.01283 0.00001 -0.00017 0.00843 0.00823 2.02106 A9 2.09638 -0.00108 0.00416 -0.00106 0.00307 2.09945 A10 2.18323 0.00065 -0.00232 -0.00444 -0.00677 2.17646 A11 2.02651 -0.00083 0.00215 0.00158 0.00372 2.03023 A12 2.07338 0.00018 0.00016 0.00294 0.00309 2.07647 A13 2.09903 -0.00027 -0.00020 -0.00147 -0.00167 2.09736 A14 2.10121 0.00001 -0.00011 -0.00038 -0.00049 2.10072 A15 2.08285 0.00026 0.00029 0.00180 0.00208 2.08493 A16 2.10098 0.00007 0.00003 -0.00068 -0.00066 2.10032 A17 2.08536 0.00005 0.00020 0.00127 0.00148 2.08684 A18 2.09683 -0.00012 -0.00023 -0.00058 -0.00081 2.09602 A19 2.09128 0.00012 0.00049 0.00126 0.00175 2.09303 A20 2.09561 0.00000 -0.00018 -0.00038 -0.00056 2.09505 A21 2.09629 -0.00012 -0.00031 -0.00087 -0.00119 2.09510 A22 2.09311 -0.00021 -0.00047 -0.00097 -0.00145 2.09166 A23 2.09905 -0.00007 -0.00031 -0.00098 -0.00129 2.09776 A24 2.09102 0.00029 0.00079 0.00195 0.00274 2.09376 A25 2.10854 0.00011 -0.00001 -0.00105 -0.00105 2.10749 A26 2.07505 -0.00035 -0.00046 -0.00145 -0.00191 2.07314 A27 2.09959 0.00024 0.00047 0.00251 0.00297 2.10256 A28 2.08720 0.00108 -0.00135 -0.00299 -0.00438 2.08282 A29 2.11667 -0.00095 0.00017 0.00352 0.00364 2.12032 A30 2.07924 -0.00013 0.00119 -0.00048 0.00070 2.07994 A31 2.10332 -0.00003 -0.00075 -0.00027 -0.00103 2.10229 A32 2.09095 -0.00043 -0.00159 -0.00398 -0.00559 2.08536 A33 2.08881 0.00046 0.00232 0.00442 0.00672 2.09553 A34 2.09658 -0.00007 -0.00003 -0.00004 -0.00008 2.09650 A35 2.08763 0.00037 0.00046 0.00244 0.00289 2.09052 A36 2.09896 -0.00030 -0.00044 -0.00236 -0.00280 2.09616 A37 2.08771 0.00031 0.00039 0.00103 0.00142 2.08913 A38 2.09860 -0.00023 -0.00054 -0.00123 -0.00177 2.09683 A39 2.09687 -0.00009 0.00015 0.00020 0.00035 2.09722 A40 2.09905 -0.00021 -0.00003 -0.00087 -0.00090 2.09814 A41 2.09560 0.00002 0.00005 0.00017 0.00021 2.09581 A42 2.08854 0.00019 -0.00002 0.00070 0.00068 2.08922 A43 2.10042 0.00013 -0.00078 0.00069 -0.00010 2.10032 A44 2.08876 0.00027 -0.00006 0.00254 0.00244 2.09121 A45 2.09400 -0.00040 0.00090 -0.00321 -0.00234 2.09166 A46 1.90275 -0.00062 -0.00127 -0.00538 -0.00666 1.89609 D1 1.59670 -0.00111 -0.01242 -0.07861 -0.09105 1.50565 D2 -1.47877 -0.00094 -0.02059 -0.06965 -0.09023 -1.56900 D3 -0.60125 -0.00057 -0.00920 -0.07834 -0.08754 -0.68879 D4 2.60646 -0.00040 -0.01737 -0.06938 -0.08672 2.51975 D5 -2.66824 -0.00052 -0.01518 -0.07097 -0.08618 -2.75442 D6 0.53947 -0.00034 -0.02335 -0.06201 -0.08535 0.45412 D7 1.49471 -0.00058 -0.00969 -0.08921 -0.09889 1.39581 D8 -1.63428 -0.00059 -0.00146 -0.09436 -0.09582 -1.73010 D9 -2.60325 0.00026 -0.01100 -0.09330 -0.10427 -2.70753 D10 0.55094 0.00024 -0.00277 -0.09845 -0.10120 0.44974 D11 -0.46862 -0.00049 -0.00772 -0.09842 -0.10614 -0.57476 D12 2.68558 -0.00050 0.00051 -0.10357 -0.10307 2.58251 D13 -3.05427 -0.00016 -0.01072 0.00991 -0.00084 -3.05511 D14 1.06508 -0.00013 -0.00404 0.00713 0.00310 1.06818 D15 -1.05483 -0.00003 -0.00532 0.00776 0.00245 -1.05238 D16 0.23238 -0.00034 -0.00157 0.04520 0.04361 0.27599 D17 -2.92136 -0.00002 -0.00475 0.05309 0.04831 -2.87305 D18 -2.97830 -0.00047 0.00672 0.03615 0.04290 -2.93541 D19 0.15114 -0.00016 0.00354 0.04404 0.04760 0.19874 D20 3.13551 0.00016 -0.00115 0.00603 0.00488 3.14039 D21 0.00882 0.00018 0.00025 0.00965 0.00990 0.01872 D22 0.00637 -0.00015 0.00211 -0.00205 0.00006 0.00642 D23 -3.12032 -0.00013 0.00351 0.00158 0.00508 -3.11524 D24 3.14124 -0.00010 0.00134 -0.00385 -0.00251 3.13873 D25 0.00420 -0.00019 0.00223 -0.00669 -0.00445 -0.00025 D26 -0.01170 0.00019 -0.00162 0.00346 0.00184 -0.00986 D27 3.13445 0.00011 -0.00073 0.00063 -0.00010 3.13434 D28 0.00190 0.00002 -0.00141 0.00057 -0.00084 0.00106 D29 -3.13430 -0.00003 0.00018 -0.00209 -0.00191 -3.13622 D30 3.12874 0.00000 -0.00280 -0.00303 -0.00583 3.12291 D31 -0.00746 -0.00005 -0.00121 -0.00570 -0.00691 -0.01437 D32 -0.00503 0.00007 0.00018 -0.00043 -0.00025 -0.00528 D33 -3.14138 -0.00006 0.00112 -0.00214 -0.00102 3.14078 D34 3.13114 0.00013 -0.00142 0.00226 0.00084 3.13197 D35 -0.00521 0.00000 -0.00048 0.00055 0.00006 -0.00515 D36 -0.00025 -0.00003 0.00032 0.00181 0.00213 0.00188 D37 -3.14155 -0.00003 0.00014 0.00219 0.00233 -3.13922 D38 3.13610 0.00010 -0.00062 0.00353 0.00291 3.13901 D39 -0.00520 0.00009 -0.00080 0.00391 0.00311 -0.00209 D40 0.00870 -0.00010 0.00042 -0.00338 -0.00296 0.00574 D41 -3.13750 -0.00002 -0.00048 -0.00052 -0.00100 -3.13850 D42 -3.13318 -0.00010 0.00060 -0.00375 -0.00316 -3.13634 D43 0.00380 -0.00001 -0.00031 -0.00089 -0.00120 0.00260 D44 -3.13265 0.00001 0.00640 -0.00986 -0.00347 -3.13612 D45 -0.00674 0.00017 0.00452 0.00289 0.00738 0.00064 D46 -0.00339 0.00002 -0.00165 -0.00479 -0.00644 -0.00983 D47 3.12252 0.00018 -0.00352 0.00796 0.00440 3.12693 D48 3.13732 -0.00005 -0.00618 0.00411 -0.00211 3.13521 D49 -0.00607 -0.00006 -0.01213 0.01408 0.00193 -0.00414 D50 0.00828 -0.00008 0.00199 -0.00100 0.00099 0.00927 D51 -3.13512 -0.00008 -0.00396 0.00897 0.00503 -3.13009 D52 -0.00499 0.00010 0.00048 0.00861 0.00908 0.00409 D53 -3.13972 -0.00001 0.00042 0.00295 0.00336 -3.13636 D54 -3.13093 -0.00006 0.00237 -0.00405 -0.00171 -3.13264 D55 0.01753 -0.00016 0.00230 -0.00971 -0.00744 0.01009 D56 0.00849 -0.00014 0.00037 -0.00654 -0.00618 0.00231 D57 -3.13216 -0.00015 0.00083 -0.01001 -0.00918 -3.14134 D58 -3.14001 -0.00004 0.00044 -0.00083 -0.00042 -3.14043 D59 0.00252 -0.00004 0.00090 -0.00430 -0.00341 -0.00089 D60 -0.00361 0.00008 -0.00002 0.00077 0.00075 -0.00286 D61 3.13835 0.00000 -0.00016 -0.00399 -0.00414 3.13421 D62 3.13704 0.00009 -0.00048 0.00424 0.00375 3.14079 D63 -0.00418 0.00001 -0.00062 -0.00052 -0.00115 -0.00533 D64 -0.00482 0.00003 -0.00117 0.00301 0.00183 -0.00299 D65 3.13858 0.00003 0.00479 -0.00700 -0.00222 3.13637 D66 3.13640 0.00011 -0.00104 0.00775 0.00671 -3.14007 D67 -0.00338 0.00011 0.00492 -0.00226 0.00266 -0.00072 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.493205 0.001800 NO RMS Displacement 0.105414 0.001200 NO Predicted change in Energy=-2.671534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429639 0.110235 -0.567525 2 6 0 0.354270 0.624602 0.878556 3 6 0 1.298808 0.201414 1.965670 4 6 0 2.516912 -0.437829 1.752707 5 6 0 3.318685 -0.786524 2.829312 6 6 0 2.914783 -0.503607 4.122080 7 6 0 1.704312 0.137978 4.344456 8 6 0 0.906094 0.489746 3.273814 9 1 0 -0.030048 0.988462 3.434006 10 1 0 1.387185 0.361907 5.347172 11 1 0 3.540185 -0.776928 4.953645 12 1 0 4.260129 -1.275588 2.653377 13 1 0 2.850695 -0.647705 0.758683 14 8 0 -0.564877 1.350277 1.126085 15 6 0 -0.348652 -1.196837 -0.682543 16 6 0 -1.735167 -1.157014 -0.798391 17 6 0 -2.464295 -2.328270 -0.897584 18 6 0 -1.816748 -3.555551 -0.877353 19 6 0 -0.439409 -3.601915 -0.754795 20 6 0 0.292891 -2.427198 -0.655881 21 1 0 1.361415 -2.470282 -0.556114 22 1 0 0.068184 -4.549960 -0.731599 23 1 0 -2.383324 -4.466381 -0.954689 24 1 0 -3.534794 -2.284712 -0.991520 25 1 0 -2.238559 -0.206776 -0.805868 26 8 0 1.754615 -0.002809 -1.003883 27 1 0 1.752132 -0.248099 -1.920984 28 1 0 -0.083986 0.870721 -1.142670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536686 0.000000 3 C 2.679709 1.501018 0.000000 4 C 3.168684 2.563186 1.392035 0.000000 5 C 4.548545 3.818964 2.408693 1.386906 0.000000 6 C 5.342765 4.283636 2.785415 2.403448 1.383629 7 C 5.074753 3.751250 2.413935 2.776516 2.399285 8 C 3.889335 2.461698 1.395924 2.401853 2.765329 9 H 4.122480 2.609678 2.131036 3.368691 3.838000 10 H 5.996988 4.593958 3.386462 3.851758 3.374790 11 H 6.398896 5.359169 3.861207 3.377585 2.135871 12 H 5.193011 4.692168 3.379925 2.133506 1.075384 13 H 2.862658 2.804510 2.141535 1.069365 2.127390 14 O 2.322731 1.196956 2.344805 3.617651 4.748574 15 C 1.525583 2.499754 3.417932 3.836403 5.094197 16 C 2.519048 3.217461 4.323235 5.010539 6.232087 17 C 3.798697 4.451790 5.362692 5.950649 7.050503 18 C 4.310479 5.026949 5.648384 5.951303 6.912275 19 C 3.817116 4.600132 4.988751 5.003882 5.907243 20 C 2.542651 3.416394 3.846296 3.834730 4.898348 21 H 2.743612 3.556815 3.674407 3.285831 4.257588 22 H 4.677071 5.426835 5.600468 5.392370 6.116313 23 H 5.385915 6.064101 6.623813 6.897212 7.770001 24 H 4.651051 5.204432 6.187851 6.896731 7.988335 25 H 2.697514 3.201755 4.512317 5.405015 6.665853 26 O 1.399553 2.428619 3.011263 2.892944 4.213538 27 H 1.925940 3.248546 3.938736 3.757244 5.030835 28 H 1.083024 2.082787 3.467257 4.106115 5.486463 6 7 8 9 10 6 C 0.000000 7 C 1.387921 0.000000 8 C 2.396067 1.381002 0.000000 9 H 3.372202 2.135473 1.072726 0.000000 10 H 2.140915 1.075245 2.132276 2.461976 0.000000 11 H 1.075793 2.139765 3.371161 4.262918 2.467228 12 H 2.136118 3.374925 3.840689 4.913341 4.265176 13 H 3.367093 3.845681 3.376559 4.258295 4.920915 14 O 4.951859 4.120291 2.741716 2.396550 4.754471 15 C 5.849357 5.591700 4.480146 4.671511 6.465313 16 C 6.801472 6.321068 5.125518 5.042190 7.058622 17 C 7.580298 7.137132 6.058160 5.974023 7.814597 18 C 7.529680 7.301185 6.403943 6.513690 8.022242 19 C 6.680871 6.677178 5.897607 6.227776 7.502155 20 C 5.779571 5.794447 4.932250 5.338371 6.709190 21 H 5.307190 5.562031 4.861835 5.460782 6.547575 22 H 6.930678 7.100705 6.491846 6.930803 7.925759 23 H 8.339491 8.123413 7.298199 7.386059 8.788775 24 H 8.421300 7.860681 6.753679 6.525503 8.450413 25 H 7.136506 6.495454 5.197864 4.927742 7.164448 26 O 5.279421 5.350428 4.388769 4.884925 6.372120 27 H 6.159194 6.277506 5.314708 5.777643 7.302834 28 H 6.212809 5.817515 4.542107 4.578509 6.673926 11 12 13 14 15 11 H 0.000000 12 H 2.461344 0.000000 13 H 4.253210 2.443482 0.000000 14 O 6.002228 5.701619 3.974046 0.000000 15 C 6.860466 5.689940 3.551690 3.131401 0.000000 16 C 7.814072 6.918983 4.869703 3.370415 1.391916 17 C 8.526272 7.676935 5.815208 4.608116 2.408802 18 C 8.391544 7.388688 5.737352 5.445006 2.785101 19 C 7.510260 6.254046 4.673624 5.298835 2.407875 20 C 6.688430 5.293049 3.421981 4.263858 1.387832 21 H 6.162137 4.486721 2.696004 4.597506 2.135879 22 H 7.655884 6.304916 5.019054 6.218082 3.379289 23 H 9.143765 8.205777 6.701708 6.439712 3.860554 24 H 9.363425 8.663972 6.820372 5.149544 3.380893 25 H 8.178688 7.439198 5.342541 2.993003 2.137095 26 O 6.267348 4.612278 2.173458 3.427484 2.439814 27 H 7.123013 5.317006 2.923549 4.148248 2.616703 28 H 7.281100 6.155318 3.812232 2.368224 2.134610 16 17 18 19 20 16 C 0.000000 17 C 1.383224 0.000000 18 C 2.401223 1.387784 0.000000 19 C 2.767387 2.396397 1.383557 0.000000 20 C 2.397227 2.769527 2.402666 1.387807 0.000000 21 H 3.372269 3.843543 3.373681 2.136127 1.074036 22 H 3.842997 3.372967 2.136132 1.075629 2.135964 23 H 3.375863 2.140406 1.075454 2.136835 3.377822 24 H 2.132524 1.075495 2.140034 3.372309 3.845013 25 H 1.075365 2.135440 3.375993 3.842723 3.370609 26 O 3.681439 4.818533 5.039108 4.222482 2.852263 27 H 3.774599 4.811727 4.976475 4.172641 2.911759 28 H 2.637543 3.994932 4.760750 4.503470 3.354887 21 22 23 24 25 21 H 0.000000 22 H 2.455260 0.000000 23 H 4.262200 2.463056 0.000000 24 H 4.919032 4.263843 2.467168 0.000000 25 H 4.259771 4.918315 4.264662 2.456117 0.000000 26 O 2.538410 4.857444 6.086742 5.760649 4.003280 27 H 2.636973 4.770359 5.985786 5.741366 4.143767 28 H 3.687212 5.438374 5.814375 4.678427 2.432410 26 27 28 26 O 0.000000 27 H 0.949341 0.000000 28 H 2.040286 2.286669 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697041 1.057292 -1.114522 2 6 0 0.485881 1.346580 -0.177286 3 6 0 1.646942 0.414709 0.014049 4 6 0 1.961228 -0.644176 -0.833153 5 6 0 3.060105 -1.447350 -0.566906 6 6 0 3.851286 -1.204190 0.541848 7 6 0 3.549072 -0.147769 1.389767 8 6 0 2.457713 0.655809 1.124510 9 1 0 2.216608 1.476733 1.771576 10 1 0 4.162232 0.046482 2.251425 11 1 0 4.702085 -1.830723 0.744152 12 1 0 3.296902 -2.259680 -1.230607 13 1 0 1.369486 -0.834142 -1.703380 14 8 0 0.405177 2.351071 0.468617 15 6 0 -1.744472 0.234435 -0.370749 16 6 0 -2.624538 0.874685 0.497004 17 6 0 -3.578981 0.150242 1.188038 18 6 0 -3.662904 -1.225270 1.024123 19 6 0 -2.786006 -1.868419 0.168763 20 6 0 -1.828552 -1.142187 -0.525410 21 1 0 -1.147707 -1.648157 -1.184196 22 1 0 -2.841133 -2.935161 0.042275 23 1 0 -4.405017 -1.788790 1.561073 24 1 0 -4.256659 0.656656 1.852107 25 1 0 -2.554931 1.939401 0.630961 26 8 0 -0.273676 0.455108 -2.304852 27 1 0 -1.021852 0.365368 -2.882284 28 1 0 -1.110417 2.036227 -1.323681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9556852 0.3340940 0.3181999 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.7466327049 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865021155 A.U. after 15 cycles Convg = 0.8649D-08 -V/T = 2.0012 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 -0.000933720 -0.001558250 0.000655259 2 6 0.000703257 0.001440730 -0.000554020 3 6 -0.000353089 -0.000000142 0.000067126 4 6 0.000459718 -0.000670143 0.000309572 5 6 -0.000297181 0.000260945 0.000218030 6 6 0.000064575 0.000170886 -0.000119948 7 6 -0.000017710 -0.000140138 -0.000383633 8 6 0.000000313 0.000008793 0.000075061 9 1 0.000159535 -0.000038710 -0.000015537 10 1 -0.000019590 -0.000031861 -0.000110908 11 1 -0.000108975 -0.000021230 -0.000063484 12 1 -0.000092352 0.000066773 0.000004248 13 1 -0.000286091 -0.000086267 0.000617054 14 8 0.000213755 -0.000560050 0.000336941 15 6 -0.000327030 0.000679432 0.000541530 16 6 0.001033156 -0.000587115 -0.000477964 17 6 0.000008695 -0.000241336 0.000331466 18 6 -0.000287255 0.000443232 0.000025946 19 6 0.000384444 0.000457823 0.000092523 20 6 -0.000224245 -0.000067514 -0.000145376 21 1 -0.000154702 -0.000153734 -0.000140668 22 1 -0.000008239 0.000165323 -0.000132110 23 1 0.000015465 0.000115195 -0.000056962 24 1 0.000140138 -0.000044429 0.000041382 25 1 -0.000235815 -0.000108827 -0.000038158 26 8 -0.000107582 -0.000076310 -0.002223102 27 1 0.000351902 0.000407276 0.001047927 28 1 -0.000081377 0.000169645 0.000097808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223102 RMS 0.000474787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002407862 RMS 0.000436237 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 DE= -3.27D-04 DEPred=-2.67D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 3.44D-01 DXNew= 9.9189D-01 1.0317D+00 Trust test= 1.22D+00 RLast= 3.44D-01 DXMaxT set to 9.92D-01 ITU= 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Eigenvalues --- 0.00154 0.00257 0.00417 0.00672 0.01298 Eigenvalues --- 0.01389 0.01741 0.01761 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01778 0.01786 0.01823 Eigenvalues --- 0.01885 0.02054 0.05391 0.06043 0.06978 Eigenvalues --- 0.08739 0.15783 0.15977 0.15996 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16029 0.16037 Eigenvalues --- 0.16100 0.17190 0.18931 0.19866 0.21972 Eigenvalues --- 0.22009 0.22034 0.22185 0.23589 0.23759 Eigenvalues --- 0.24802 0.25560 0.27086 0.28407 0.30442 Eigenvalues --- 0.32800 0.34097 0.34608 0.34771 0.34803 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34841 0.35328 0.35933 0.38077 0.38245 Eigenvalues --- 0.39090 0.39790 0.40699 0.41327 0.41700 Eigenvalues --- 0.41796 0.41814 0.41836 0.42388 0.43834 Eigenvalues --- 0.47971 0.76240 0.86731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-4.60897774D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50164 -0.50164 Iteration 1 RMS(Cart)= 0.10017281 RMS(Int)= 0.00210968 Iteration 2 RMS(Cart)= 0.00402010 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90392 0.00047 -0.00100 -0.00125 -0.00224 2.90167 R2 2.88293 -0.00074 0.00365 -0.00189 0.00176 2.88470 R3 2.64477 0.00057 0.00048 0.00276 0.00323 2.64800 R4 2.04662 0.00011 -0.00131 0.00046 -0.00085 2.04577 R5 2.83651 0.00026 -0.00078 -0.00017 -0.00095 2.83557 R6 2.26192 -0.00043 0.00016 -0.00084 -0.00068 2.26124 R7 2.63057 0.00017 -0.00087 -0.00061 -0.00148 2.62909 R8 2.63791 -0.00019 -0.00027 -0.00058 -0.00085 2.63707 R9 2.62087 -0.00022 0.00029 -0.00082 -0.00053 2.62034 R10 2.02081 -0.00065 0.00063 -0.00025 0.00038 2.02119 R11 2.61468 -0.00042 -0.00008 -0.00080 -0.00088 2.61380 R12 2.03218 -0.00011 0.00012 -0.00026 -0.00014 2.03204 R13 2.62279 -0.00042 0.00054 -0.00079 -0.00024 2.62255 R14 2.03295 -0.00011 0.00017 -0.00030 -0.00013 2.03282 R15 2.60972 -0.00049 -0.00011 -0.00073 -0.00085 2.60887 R16 2.03192 -0.00010 0.00003 -0.00024 -0.00021 2.03171 R17 2.02716 -0.00016 0.00051 -0.00048 0.00003 2.02719 R18 2.63034 -0.00063 0.00265 -0.00052 0.00212 2.63247 R19 2.62262 -0.00029 -0.00148 -0.00146 -0.00294 2.61968 R20 2.61391 -0.00023 -0.00168 -0.00134 -0.00302 2.61089 R21 2.03215 0.00001 0.00002 0.00033 0.00035 2.03249 R22 2.62253 -0.00070 0.00207 -0.00099 0.00108 2.62361 R23 2.03239 -0.00014 0.00008 -0.00028 -0.00020 2.03219 R24 2.61454 -0.00004 -0.00209 -0.00044 -0.00253 2.61202 R25 2.03231 -0.00010 0.00015 -0.00024 -0.00009 2.03223 R26 2.62258 -0.00069 0.00238 -0.00079 0.00160 2.62417 R27 2.03264 -0.00015 0.00009 -0.00039 -0.00029 2.03235 R28 2.02963 -0.00016 0.00031 -0.00071 -0.00040 2.02924 R29 1.79399 -0.00112 0.00175 -0.00354 -0.00179 1.79221 A1 1.90997 0.00003 -0.00036 0.00237 0.00201 1.91198 A2 1.94644 0.00081 -0.00175 -0.00354 -0.00530 1.94114 A3 1.81465 -0.00055 0.00279 -0.00291 -0.00013 1.81452 A4 1.97172 -0.00033 -0.00018 0.00344 0.00327 1.97498 A5 1.89614 0.00033 0.00103 -0.00235 -0.00133 1.89481 A6 1.91784 -0.00032 -0.00122 0.00249 0.00126 1.91911 A7 2.16074 0.00241 -0.00570 -0.00316 -0.00886 2.15188 A8 2.02106 -0.00078 0.00413 0.00289 0.00702 2.02808 A9 2.09945 -0.00165 0.00154 0.00021 0.00175 2.10120 A10 2.17646 0.00182 -0.00340 -0.00054 -0.00394 2.17252 A11 2.03023 -0.00146 0.00187 0.00042 0.00228 2.03252 A12 2.07647 -0.00036 0.00155 0.00008 0.00163 2.07810 A13 2.09736 -0.00001 -0.00084 0.00010 -0.00074 2.09663 A14 2.10072 0.00003 -0.00025 -0.00086 -0.00111 2.09961 A15 2.08493 -0.00002 0.00104 0.00074 0.00178 2.08671 A16 2.10032 0.00015 -0.00033 -0.00015 -0.00048 2.09984 A17 2.08684 -0.00009 0.00074 0.00020 0.00094 2.08778 A18 2.09602 -0.00006 -0.00041 -0.00005 -0.00046 2.09556 A19 2.09303 -0.00011 0.00088 0.00004 0.00092 2.09394 A20 2.09505 0.00008 -0.00028 0.00002 -0.00026 2.09479 A21 2.09510 0.00003 -0.00059 -0.00006 -0.00066 2.09444 A22 2.09166 0.00010 -0.00073 0.00026 -0.00046 2.09120 A23 2.09776 -0.00001 -0.00065 -0.00017 -0.00082 2.09694 A24 2.09376 -0.00010 0.00137 -0.00009 0.00128 2.09504 A25 2.10749 0.00023 -0.00053 -0.00037 -0.00090 2.10658 A26 2.07314 -0.00011 -0.00096 0.00013 -0.00084 2.07230 A27 2.10256 -0.00013 0.00149 0.00024 0.00173 2.10429 A28 2.08282 0.00067 -0.00220 -0.00071 -0.00292 2.07990 A29 2.12032 -0.00050 0.00183 0.00120 0.00303 2.12334 A30 2.07994 -0.00017 0.00035 -0.00039 -0.00004 2.07990 A31 2.10229 0.00022 -0.00052 0.00078 0.00024 2.10253 A32 2.08536 0.00016 -0.00281 0.00005 -0.00276 2.08260 A33 2.09553 -0.00038 0.00337 -0.00087 0.00249 2.09802 A34 2.09650 -0.00009 -0.00004 -0.00030 -0.00035 2.09615 A35 2.09052 0.00008 0.00145 0.00035 0.00180 2.09232 A36 2.09616 0.00001 -0.00140 -0.00006 -0.00147 2.09469 A37 2.08913 -0.00007 0.00071 -0.00032 0.00038 2.08951 A38 2.09683 -0.00002 -0.00089 -0.00038 -0.00127 2.09556 A39 2.09722 0.00009 0.00018 0.00071 0.00089 2.09811 A40 2.09814 0.00005 -0.00045 0.00041 -0.00005 2.09810 A41 2.09581 0.00004 0.00011 0.00034 0.00045 2.09626 A42 2.08922 -0.00008 0.00034 -0.00074 -0.00040 2.08882 A43 2.10032 0.00006 -0.00005 -0.00012 -0.00018 2.10014 A44 2.09121 0.00013 0.00123 0.00125 0.00247 2.09368 A45 2.09166 -0.00020 -0.00117 -0.00112 -0.00230 2.08936 A46 1.89609 0.00063 -0.00334 0.00414 0.00080 1.89689 D1 1.50565 -0.00075 -0.04568 -0.03649 -0.08217 1.42348 D2 -1.56900 -0.00017 -0.04526 -0.03554 -0.08081 -1.64980 D3 -0.68879 -0.00093 -0.04391 -0.04014 -0.08406 -0.77285 D4 2.51975 -0.00034 -0.04350 -0.03920 -0.08270 2.43705 D5 -2.75442 -0.00063 -0.04323 -0.03963 -0.08286 -2.83728 D6 0.45412 -0.00005 -0.04282 -0.03869 -0.08150 0.37262 D7 1.39581 -0.00050 -0.04961 -0.03433 -0.08394 1.31187 D8 -1.73010 -0.00062 -0.04807 -0.04207 -0.09014 -1.82024 D9 -2.70753 0.00034 -0.05231 -0.03466 -0.08696 -2.79449 D10 0.44974 0.00022 -0.05077 -0.04240 -0.09316 0.35658 D11 -0.57476 -0.00005 -0.05324 -0.03088 -0.08412 -0.65888 D12 2.58251 -0.00017 -0.05170 -0.03862 -0.09032 2.49218 D13 -3.05511 0.00034 -0.00042 0.02921 0.02879 -3.02632 D14 1.06818 -0.00008 0.00155 0.02621 0.02777 1.09595 D15 -1.05238 -0.00005 0.00123 0.02509 0.02632 -1.02606 D16 0.27599 -0.00013 0.02188 -0.01290 0.00897 0.28496 D17 -2.87305 0.00001 0.02424 -0.01913 0.00510 -2.86795 D18 -2.93541 -0.00070 0.02152 -0.01380 0.00772 -2.92768 D19 0.19874 -0.00055 0.02388 -0.02003 0.00385 0.20259 D20 3.14039 0.00000 0.00245 -0.00437 -0.00192 3.13847 D21 0.01872 -0.00004 0.00497 -0.00346 0.00151 0.02023 D22 0.00642 -0.00015 0.00003 0.00202 0.00204 0.00847 D23 -3.11524 -0.00018 0.00255 0.00293 0.00547 -3.10977 D24 3.13873 -0.00005 -0.00126 0.00045 -0.00081 3.13792 D25 -0.00025 -0.00007 -0.00223 0.00371 0.00147 0.00122 D26 -0.00986 0.00009 0.00092 -0.00541 -0.00449 -0.01434 D27 3.13434 0.00007 -0.00005 -0.00215 -0.00220 3.13214 D28 0.00106 0.00009 -0.00042 0.00127 0.00085 0.00191 D29 -3.13622 0.00003 -0.00096 0.00176 0.00080 -3.13542 D30 3.12291 0.00012 -0.00293 0.00035 -0.00258 3.12032 D31 -0.01437 0.00007 -0.00346 0.00084 -0.00263 -0.01700 D32 -0.00528 0.00003 -0.00013 -0.00124 -0.00136 -0.00664 D33 3.14078 -0.00006 -0.00051 -0.00117 -0.00168 3.13910 D34 3.13197 0.00008 0.00042 -0.00173 -0.00131 3.13066 D35 -0.00515 -0.00001 0.00003 -0.00166 -0.00163 -0.00678 D36 0.00188 -0.00008 0.00107 -0.00212 -0.00105 0.00083 D37 -3.13922 -0.00006 0.00117 -0.00070 0.00047 -3.13875 D38 3.13901 0.00001 0.00146 -0.00219 -0.00074 3.13827 D39 -0.00209 0.00003 0.00156 -0.00077 0.00078 -0.00131 D40 0.00574 0.00002 -0.00148 0.00548 0.00400 0.00974 D41 -3.13850 0.00005 -0.00050 0.00217 0.00167 -3.13683 D42 -3.13634 0.00000 -0.00158 0.00407 0.00248 -3.13386 D43 0.00260 0.00002 -0.00060 0.00075 0.00015 0.00275 D44 -3.13612 0.00009 -0.00174 0.00327 0.00154 -3.13457 D45 0.00064 -0.00005 0.00370 -0.00702 -0.00332 -0.00268 D46 -0.00983 0.00020 -0.00323 0.01085 0.00762 -0.00222 D47 3.12693 0.00006 0.00221 0.00056 0.00275 3.12968 D48 3.13521 0.00006 -0.00106 0.00600 0.00495 3.14016 D49 -0.00414 -0.00003 0.00097 -0.00156 -0.00059 -0.00473 D50 0.00927 -0.00007 0.00050 -0.00173 -0.00123 0.00804 D51 -3.13009 -0.00016 0.00252 -0.00929 -0.00677 -3.13685 D52 0.00409 -0.00020 0.00456 -0.01353 -0.00897 -0.00488 D53 -3.13636 -0.00010 0.00168 -0.00548 -0.00379 -3.14016 D54 -3.13264 -0.00006 -0.00086 -0.00318 -0.00405 -3.13669 D55 0.01009 0.00004 -0.00373 0.00487 0.00113 0.01122 D56 0.00231 0.00006 -0.00310 0.00696 0.00386 0.00616 D57 -3.14134 0.00012 -0.00460 0.01053 0.00592 -3.13542 D58 -3.14043 -0.00004 -0.00021 -0.00111 -0.00133 3.14143 D59 -0.00089 0.00003 -0.00171 0.00245 0.00074 -0.00016 D60 -0.00286 0.00007 0.00038 0.00214 0.00251 -0.00035 D61 3.13421 0.00010 -0.00208 0.00545 0.00337 3.13758 D62 3.14079 0.00001 0.00188 -0.00143 0.00045 3.14124 D63 -0.00533 0.00004 -0.00058 0.00189 0.00131 -0.00402 D64 -0.00299 -0.00007 0.00092 -0.00474 -0.00382 -0.00681 D65 3.13637 0.00002 -0.00111 0.00282 0.00171 3.13808 D66 -3.14007 -0.00010 0.00337 -0.00805 -0.00468 3.13843 D67 -0.00072 0.00000 0.00134 -0.00048 0.00085 0.00013 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.461617 0.001800 NO RMS Displacement 0.101086 0.001200 NO Predicted change in Energy=-1.302935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444309 0.136905 -0.598975 2 6 0 0.375103 0.683578 0.834243 3 6 0 1.277135 0.216208 1.938532 4 6 0 2.457636 -0.493799 1.743862 5 6 0 3.225891 -0.878632 2.832172 6 6 0 2.823996 -0.562096 4.117250 7 6 0 1.650849 0.150756 4.321048 8 6 0 0.887849 0.540919 3.238675 9 1 0 -0.018781 1.096101 3.382086 10 1 0 1.337204 0.400548 5.318615 11 1 0 3.422396 -0.864957 4.958306 12 1 0 4.139785 -1.422173 2.672007 13 1 0 2.789666 -0.727824 0.754437 14 8 0 -0.499232 1.469161 1.058391 15 6 0 -0.315524 -1.184661 -0.678800 16 6 0 -1.708461 -1.167894 -0.681416 17 6 0 -2.423128 -2.348640 -0.744455 18 6 0 -1.755338 -3.563988 -0.811703 19 6 0 -0.373327 -3.587638 -0.807906 20 6 0 0.345652 -2.401687 -0.737591 21 1 0 1.419100 -2.429613 -0.731905 22 1 0 0.150309 -4.525790 -0.856048 23 1 0 -2.312146 -4.482393 -0.866487 24 1 0 -3.498245 -2.324668 -0.747242 25 1 0 -2.224014 -0.225664 -0.624724 26 8 0 1.770508 0.037610 -1.040422 27 1 0 1.768157 -0.203860 -1.957558 28 1 0 -0.086272 0.875547 -1.186225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535498 0.000000 3 C 2.671859 1.500517 0.000000 4 C 3.152802 2.559408 1.391255 0.000000 5 C 4.532249 3.815653 2.407263 1.386625 0.000000 6 C 5.328629 4.280994 2.783046 2.402468 1.383163 7 C 5.065822 3.750898 2.412535 2.776372 2.399405 8 C 3.884264 2.462631 1.395475 2.401944 2.765286 9 H 4.121086 2.610905 2.130131 3.368115 3.837952 10 H 5.990379 4.595142 3.385638 3.851504 3.374291 11 H 6.384050 5.356477 3.858768 3.376561 2.135239 12 H 5.175577 4.688752 3.378912 2.133766 1.075311 13 H 2.842566 2.797953 2.140333 1.069567 2.128384 14 O 2.326379 1.196598 2.345212 3.614714 4.747102 15 C 1.526516 2.501316 3.368891 3.746599 4.996218 16 C 2.518673 3.172761 4.206382 4.867520 6.064388 17 C 3.797537 4.417774 5.241069 5.783944 6.845772 18 C 4.310488 5.028890 5.572214 5.805698 6.730646 19 C 3.818952 4.636818 4.973549 4.908942 5.791653 20 C 2.544287 3.462714 3.857806 3.775993 4.833082 21 H 2.748618 3.637954 3.761883 3.309888 4.286337 22 H 4.679022 5.481344 5.618359 5.323556 6.030251 23 H 5.385863 6.066386 6.544305 6.743414 7.572121 24 H 4.650275 5.153006 6.039345 6.710455 7.753530 25 H 2.692966 3.116202 4.361603 5.253565 6.486753 26 O 1.401264 2.424623 3.024811 2.916638 4.237289 27 H 1.927289 3.243809 3.949314 3.776236 5.051913 28 H 1.082576 2.081348 3.472422 4.114850 5.495005 6 7 8 9 10 6 C 0.000000 7 C 1.387791 0.000000 8 C 2.395245 1.380553 0.000000 9 H 3.372160 2.136116 1.072741 0.000000 10 H 2.140213 1.075132 2.132551 2.464272 0.000000 11 H 1.075724 2.139194 3.370096 4.262853 2.465634 12 H 2.135359 3.374647 3.840564 4.913206 4.263954 13 H 3.367069 3.845714 3.376100 4.256597 4.920832 14 O 4.952420 4.123829 2.745772 2.401991 4.760665 15 C 5.765958 5.536103 4.446610 4.666982 6.419765 16 C 6.628525 6.168342 5.002797 4.949014 6.909157 17 C 7.372938 6.964451 5.931057 5.888587 7.645844 18 C 7.367240 7.193508 6.343679 6.505376 7.928566 19 C 6.605598 6.661760 5.916955 6.294374 7.507716 20 C 5.752891 5.814493 4.976304 5.416555 6.746357 21 H 5.382904 5.678411 4.987163 5.605630 6.680218 22 H 6.898780 7.136107 6.556086 7.042445 7.987740 23 H 8.160044 8.005118 7.233670 7.377635 8.684259 24 H 8.169496 7.637307 6.583081 6.392158 8.222104 25 H 6.934112 6.294197 5.019680 4.760739 6.956845 26 O 5.298213 5.363998 4.398076 4.886771 6.384107 27 H 6.176279 6.289706 5.322638 5.778827 7.313940 28 H 6.217983 5.820048 4.543195 4.574129 6.675690 11 12 13 14 15 11 H 0.000000 12 H 2.460142 0.000000 13 H 4.253429 2.445816 0.000000 14 O 6.003050 5.699478 3.966861 0.000000 15 C 6.771353 5.579794 3.450373 3.177161 0.000000 16 C 7.630460 6.746265 4.742203 3.382783 1.393041 17 C 8.300177 7.456700 5.661002 4.639744 2.408558 18 C 8.208940 7.174684 5.581549 5.514312 2.784228 19 C 7.420896 6.096492 4.541363 5.391672 2.407137 20 C 6.653655 5.194252 3.316801 4.350040 1.386277 21 H 6.232162 4.472548 2.642679 4.699532 2.135801 22 H 7.610188 6.164051 4.897389 6.326644 3.378101 23 H 8.938626 7.969523 6.538553 6.512512 3.859633 24 H 9.087316 8.416963 6.659038 5.162125 3.381422 25 H 7.966233 7.266224 5.224102 2.946215 2.136571 26 O 6.287137 4.639673 2.201384 3.406769 2.444636 27 H 7.141619 5.342451 2.944986 4.127470 2.634183 28 H 7.286656 6.166444 3.822040 2.358223 2.134125 16 17 18 19 20 16 C 0.000000 17 C 1.381623 0.000000 18 C 2.400091 1.388357 0.000000 19 C 2.766540 2.396002 1.382219 0.000000 20 C 2.396828 2.769297 2.402207 1.388652 0.000000 21 H 3.372851 3.843101 3.371977 2.135320 1.073826 22 H 3.842004 3.372687 2.135070 1.075473 2.136353 23 H 3.374106 2.140120 1.075409 2.136127 3.377846 24 H 2.132085 1.075388 2.139577 3.371036 3.844681 25 H 1.075549 2.135651 3.376244 3.842065 3.369125 26 O 3.699372 4.834084 5.045336 4.218117 2.841142 27 H 3.826849 4.861951 5.001846 4.166246 2.888301 28 H 2.657439 4.006424 4.757680 4.488379 3.335880 21 22 23 24 25 21 H 0.000000 22 H 2.453406 0.000000 23 H 4.260776 2.462860 0.000000 24 H 4.918489 4.262479 2.465122 0.000000 25 H 4.259244 4.917520 4.264500 2.458555 0.000000 26 O 2.511147 4.845994 6.093336 5.781529 4.024715 27 H 2.564770 4.744454 6.012084 5.804971 4.208843 28 H 3.660141 5.416589 5.810703 4.698473 2.469391 26 27 28 26 O 0.000000 27 H 0.948395 0.000000 28 H 2.042310 2.280128 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700302 1.162417 -1.054136 2 6 0 0.505026 1.396014 -0.131980 3 6 0 1.624761 0.409686 0.025822 4 6 0 1.876648 -0.642407 -0.848958 5 6 0 2.941432 -1.500038 -0.617798 6 6 0 3.758297 -1.317737 0.483400 7 6 0 3.518292 -0.267702 1.358493 8 6 0 2.462897 0.591550 1.126643 9 1 0 2.269039 1.409710 1.792830 10 1 0 4.153076 -0.121874 2.213884 11 1 0 4.581669 -1.987235 0.659506 12 1 0 3.132106 -2.307114 -1.302315 13 1 0 1.264519 -0.782639 -1.714756 14 8 0 0.479629 2.393704 0.528183 15 6 0 -1.720852 0.275180 -0.345940 16 6 0 -2.512871 0.821931 0.661200 17 6 0 -3.439226 0.041229 1.325470 18 6 0 -3.591580 -1.296964 0.988477 19 6 0 -2.807719 -1.845998 -0.008846 20 6 0 -1.871605 -1.063695 -0.672207 21 1 0 -1.264621 -1.499318 -1.443508 22 1 0 -2.917960 -2.882839 -0.272380 23 1 0 -4.316764 -1.902705 1.501983 24 1 0 -4.046672 0.473341 2.100550 25 1 0 -2.390253 1.857663 0.923936 26 8 0 -0.297435 0.655304 -2.296744 27 1 0 -1.052072 0.621408 -2.870178 28 1 0 -1.128804 2.148718 -1.178902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9188693 0.3439167 0.3254423 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.7213956813 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865181784 A.U. after 15 cycles Convg = 0.7891D-08 -V/T = 2.0012 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 -0.000690273 -0.002313810 0.000001525 2 6 0.001960300 0.001158257 -0.000336923 3 6 -0.000345239 0.000894883 -0.000052476 4 6 0.000371396 -0.000581627 0.000156730 5 6 0.000037425 0.000030470 -0.000160328 6 6 0.000034318 0.000076943 0.000369767 7 6 0.000236059 -0.000056267 -0.000082907 8 6 -0.000445573 -0.000207413 -0.000178818 9 1 0.000151144 -0.000021839 0.000150888 10 1 -0.000119022 0.000055883 -0.000069918 11 1 -0.000038348 -0.000013751 -0.000039280 12 1 -0.000061776 0.000028108 -0.000063193 13 1 -0.000232900 -0.000239625 0.000525381 14 8 -0.000565692 -0.000518221 0.000390169 15 6 -0.000095374 0.001111319 0.000182529 16 6 0.001719518 0.000450143 0.000290522 17 6 -0.000243419 -0.000830495 -0.000355932 18 6 -0.000891874 0.000167446 0.000086176 19 6 0.000748466 0.000637303 0.000100550 20 6 -0.000227047 -0.000886333 -0.000573308 21 1 -0.000142166 -0.000016428 0.000181218 22 1 0.000023565 0.000044159 -0.000040578 23 1 0.000073265 0.000019306 0.000057560 24 1 0.000068714 0.000141028 0.000060502 25 1 -0.000504992 -0.000230953 -0.000109719 26 8 -0.001227658 0.000277173 -0.000239591 27 1 0.000275590 0.000309383 -0.000024141 28 1 0.000131594 0.000514957 -0.000226406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313810 RMS 0.000547765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002102131 RMS 0.000367112 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -1.61D-04 DEPred=-1.30D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.6682D+00 9.0319D-01 Trust test= 1.23D+00 RLast= 3.01D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Eigenvalues --- 0.00119 0.00303 0.00456 0.00541 0.01296 Eigenvalues --- 0.01372 0.01732 0.01761 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01778 0.01787 0.01819 Eigenvalues --- 0.01945 0.02104 0.05325 0.06016 0.07030 Eigenvalues --- 0.08550 0.15925 0.15973 0.15994 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16015 0.16044 Eigenvalues --- 0.16110 0.16980 0.19242 0.19923 0.21984 Eigenvalues --- 0.22014 0.22041 0.22178 0.23526 0.23626 Eigenvalues --- 0.24741 0.25722 0.27274 0.28542 0.30378 Eigenvalues --- 0.33356 0.34332 0.34592 0.34782 0.34805 Eigenvalues --- 0.34811 0.34813 0.34813 0.34814 0.34823 Eigenvalues --- 0.34832 0.35386 0.36404 0.38070 0.38244 Eigenvalues --- 0.39060 0.40192 0.40770 0.41258 0.41696 Eigenvalues --- 0.41778 0.41810 0.41853 0.42375 0.43739 Eigenvalues --- 0.48010 0.74257 0.81897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.64352964D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23457 -0.19459 -0.03998 Iteration 1 RMS(Cart)= 0.08396710 RMS(Int)= 0.00170913 Iteration 2 RMS(Cart)= 0.00289793 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90167 0.00074 -0.00061 0.00010 -0.00051 2.90117 R2 2.88470 -0.00078 0.00071 -0.00226 -0.00155 2.88315 R3 2.64800 -0.00086 0.00080 -0.00156 -0.00077 2.64724 R4 2.04577 0.00041 -0.00030 0.00059 0.00029 2.04606 R5 2.83557 0.00017 -0.00028 -0.00031 -0.00059 2.83497 R6 2.26124 0.00015 -0.00015 -0.00035 -0.00050 2.26074 R7 2.62909 0.00047 -0.00042 -0.00017 -0.00058 2.62851 R8 2.63707 0.00002 -0.00022 -0.00037 -0.00059 2.63647 R9 2.62034 -0.00003 -0.00010 -0.00063 -0.00073 2.61961 R10 2.02119 -0.00051 0.00014 -0.00028 -0.00014 2.02105 R11 2.61380 0.00013 -0.00021 0.00011 -0.00010 2.61370 R12 2.03204 -0.00006 -0.00002 -0.00018 -0.00021 2.03184 R13 2.62255 -0.00013 -0.00001 -0.00038 -0.00040 2.62215 R14 2.03282 -0.00005 -0.00002 -0.00018 -0.00020 2.03263 R15 2.60887 0.00001 -0.00021 -0.00008 -0.00029 2.60858 R16 2.03171 -0.00002 -0.00005 -0.00009 -0.00014 2.03157 R17 2.02719 -0.00012 0.00005 -0.00040 -0.00036 2.02683 R18 2.63247 -0.00069 0.00071 -0.00116 -0.00045 2.63201 R19 2.61968 0.00034 -0.00081 0.00008 -0.00072 2.61896 R20 2.61089 0.00055 -0.00084 0.00065 -0.00020 2.61069 R21 2.03249 0.00003 0.00008 0.00026 0.00035 2.03284 R22 2.62361 -0.00051 0.00042 -0.00104 -0.00062 2.62299 R23 2.03219 -0.00007 -0.00004 -0.00020 -0.00024 2.03195 R24 2.61202 0.00046 -0.00076 0.00053 -0.00023 2.61179 R25 2.03223 -0.00006 -0.00001 -0.00019 -0.00020 2.03203 R26 2.62417 -0.00058 0.00056 -0.00109 -0.00052 2.62365 R27 2.03235 -0.00003 -0.00006 -0.00012 -0.00019 2.03216 R28 2.02924 -0.00014 -0.00007 -0.00034 -0.00041 2.02883 R29 1.79221 -0.00006 -0.00028 -0.00045 -0.00073 1.79147 A1 1.91198 0.00071 0.00044 0.00705 0.00750 1.91947 A2 1.94114 -0.00015 -0.00138 -0.00662 -0.00802 1.93312 A3 1.81452 -0.00040 0.00019 -0.00232 -0.00215 1.81237 A4 1.97498 -0.00002 0.00075 0.00274 0.00351 1.97849 A5 1.89481 0.00014 -0.00023 0.00026 0.00004 1.89485 A6 1.91911 -0.00031 0.00020 -0.00140 -0.00123 1.91788 A7 2.15188 0.00210 -0.00253 -0.00079 -0.00332 2.14856 A8 2.02808 -0.00084 0.00198 0.00108 0.00306 2.03114 A9 2.10120 -0.00129 0.00053 -0.00010 0.00043 2.10163 A10 2.17252 0.00126 -0.00120 -0.00066 -0.00187 2.17065 A11 2.03252 -0.00087 0.00068 0.00093 0.00160 2.03411 A12 2.07810 -0.00039 0.00050 -0.00017 0.00033 2.07842 A13 2.09663 0.00014 -0.00024 0.00047 0.00023 2.09685 A14 2.09961 0.00005 -0.00028 -0.00052 -0.00080 2.09881 A15 2.08671 -0.00019 0.00050 0.00009 0.00058 2.08730 A16 2.09984 0.00008 -0.00014 -0.00018 -0.00032 2.09952 A17 2.08778 -0.00012 0.00028 -0.00008 0.00020 2.08798 A18 2.09556 0.00003 -0.00014 0.00026 0.00012 2.09568 A19 2.09394 -0.00019 0.00029 -0.00025 0.00003 2.09397 A20 2.09479 0.00009 -0.00008 0.00009 0.00000 2.09480 A21 2.09444 0.00010 -0.00020 0.00017 -0.00003 2.09441 A22 2.09120 0.00017 -0.00017 0.00040 0.00023 2.09143 A23 2.09694 0.00006 -0.00024 0.00022 -0.00002 2.09692 A24 2.09504 -0.00024 0.00041 -0.00062 -0.00021 2.09483 A25 2.10658 0.00019 -0.00025 -0.00018 -0.00044 2.10614 A26 2.07230 0.00008 -0.00027 0.00061 0.00033 2.07263 A27 2.10429 -0.00027 0.00053 -0.00041 0.00012 2.10441 A28 2.07990 0.00014 -0.00086 -0.00043 -0.00130 2.07861 A29 2.12334 0.00015 0.00086 0.00163 0.00248 2.12582 A30 2.07990 -0.00029 0.00002 -0.00118 -0.00116 2.07874 A31 2.10253 0.00024 0.00002 0.00097 0.00098 2.10351 A32 2.08260 0.00045 -0.00087 0.00158 0.00070 2.08330 A33 2.09802 -0.00068 0.00085 -0.00250 -0.00165 2.09637 A34 2.09615 0.00002 -0.00009 0.00001 -0.00008 2.09607 A35 2.09232 -0.00016 0.00054 -0.00047 0.00007 2.09239 A36 2.09469 0.00014 -0.00046 0.00049 0.00003 2.09472 A37 2.08951 -0.00027 0.00015 -0.00087 -0.00073 2.08878 A38 2.09556 0.00019 -0.00037 0.00054 0.00018 2.09574 A39 2.09811 0.00008 0.00022 0.00033 0.00055 2.09866 A40 2.09810 0.00014 -0.00005 0.00054 0.00049 2.09859 A41 2.09626 -0.00003 0.00011 -0.00001 0.00010 2.09637 A42 2.08882 -0.00011 -0.00007 -0.00053 -0.00059 2.08822 A43 2.10014 0.00017 -0.00005 0.00057 0.00053 2.10067 A44 2.09368 -0.00007 0.00068 0.00052 0.00119 2.09487 A45 2.08936 -0.00010 -0.00063 -0.00108 -0.00171 2.08764 A46 1.89689 0.00050 -0.00008 0.00155 0.00147 1.89836 D1 1.42348 -0.00043 -0.02291 -0.01013 -0.03305 1.39043 D2 -1.64980 0.00014 -0.02256 -0.01335 -0.03592 -1.68572 D3 -0.77285 -0.00081 -0.02322 -0.01410 -0.03730 -0.81015 D4 2.43705 -0.00025 -0.02287 -0.01732 -0.04017 2.39688 D5 -2.83728 -0.00015 -0.02288 -0.00786 -0.03075 -2.86803 D6 0.37262 0.00041 -0.02253 -0.01108 -0.03362 0.33900 D7 1.31187 -0.00011 -0.02364 -0.04622 -0.06987 1.24201 D8 -1.82024 -0.00020 -0.02498 -0.04800 -0.07298 -1.89323 D9 -2.79449 0.00023 -0.02457 -0.04748 -0.07203 -2.86652 D10 0.35658 0.00014 -0.02590 -0.04926 -0.07515 0.28143 D11 -0.65888 -0.00008 -0.02398 -0.04724 -0.07122 -0.73010 D12 2.49218 -0.00017 -0.02531 -0.04903 -0.07434 2.41785 D13 -3.02632 0.00069 0.00672 0.04943 0.05614 -2.97018 D14 1.09595 -0.00012 0.00664 0.04316 0.04981 1.14575 D15 -1.02606 -0.00006 0.00627 0.04195 0.04823 -0.97783 D16 0.28496 -0.00019 0.00385 -0.06349 -0.05964 0.22533 D17 -2.86795 0.00004 0.00313 -0.05279 -0.04966 -2.91761 D18 -2.92768 -0.00075 0.00353 -0.06009 -0.05656 -2.98425 D19 0.20259 -0.00052 0.00281 -0.04939 -0.04659 0.15601 D20 3.13847 0.00005 -0.00026 0.00570 0.00544 -3.13928 D21 0.02023 -0.00005 0.00075 0.00402 0.00476 0.02499 D22 0.00847 -0.00019 0.00048 -0.00526 -0.00478 0.00369 D23 -3.10977 -0.00029 0.00149 -0.00695 -0.00546 -3.11523 D24 3.13792 -0.00003 -0.00029 -0.00256 -0.00286 3.13507 D25 0.00122 -0.00013 0.00017 -0.00659 -0.00643 -0.00521 D26 -0.01434 0.00020 -0.00098 0.00753 0.00655 -0.00779 D27 3.13214 0.00010 -0.00052 0.00350 0.00298 3.13512 D28 0.00191 0.00005 0.00017 0.00021 0.00037 0.00228 D29 -3.13542 0.00001 0.00011 0.00045 0.00056 -3.13486 D30 3.12032 0.00016 -0.00084 0.00187 0.00103 3.12135 D31 -0.01700 0.00011 -0.00089 0.00211 0.00121 -0.01579 D32 -0.00664 0.00006 -0.00033 0.00271 0.00238 -0.00426 D33 3.13910 -0.00002 -0.00044 0.00051 0.00007 3.13917 D34 3.13066 0.00010 -0.00027 0.00247 0.00220 3.13286 D35 -0.00678 0.00002 -0.00038 0.00027 -0.00011 -0.00689 D36 0.00083 -0.00004 -0.00016 -0.00048 -0.00065 0.00019 D37 -3.13875 -0.00006 0.00020 -0.00226 -0.00205 -3.14081 D38 3.13827 0.00004 -0.00006 0.00172 0.00167 3.13994 D39 -0.00131 0.00002 0.00031 -0.00005 0.00026 -0.00105 D40 0.00974 -0.00009 0.00082 -0.00468 -0.00386 0.00588 D41 -3.13683 0.00002 0.00035 -0.00057 -0.00022 -3.13705 D42 -3.13386 -0.00007 0.00046 -0.00291 -0.00245 -3.13631 D43 0.00275 0.00004 -0.00001 0.00120 0.00119 0.00394 D44 -3.13457 -0.00008 0.00022 -0.00314 -0.00291 -3.13748 D45 -0.00268 -0.00001 -0.00048 0.00378 0.00331 0.00063 D46 -0.00222 0.00001 0.00153 -0.00138 0.00014 -0.00207 D47 3.12968 0.00008 0.00082 0.00553 0.00636 3.13604 D48 3.14016 0.00002 0.00108 -0.00099 0.00009 3.14025 D49 -0.00473 0.00014 -0.00006 0.00343 0.00338 -0.00136 D50 0.00804 -0.00007 -0.00025 -0.00277 -0.00302 0.00502 D51 -3.13685 0.00005 -0.00139 0.00165 0.00026 -3.13659 D52 -0.00488 0.00007 -0.00174 0.00528 0.00354 -0.00134 D53 -3.14016 -0.00001 -0.00076 0.00051 -0.00025 -3.14040 D54 -3.13669 -0.00001 -0.00102 -0.00172 -0.00273 -3.13943 D55 0.01122 -0.00009 -0.00003 -0.00650 -0.00652 0.00470 D56 0.00616 -0.00009 0.00066 -0.00500 -0.00434 0.00183 D57 -3.13542 -0.00007 0.00102 -0.00453 -0.00351 -3.13893 D58 3.14143 -0.00001 -0.00033 -0.00022 -0.00054 3.14088 D59 -0.00016 0.00000 0.00004 0.00025 0.00029 0.00013 D60 -0.00035 0.00002 0.00062 0.00085 0.00147 0.00112 D61 3.13758 0.00003 0.00063 0.00152 0.00215 3.13973 D62 3.14124 0.00001 0.00025 0.00038 0.00063 -3.14132 D63 -0.00402 0.00002 0.00026 0.00105 0.00131 -0.00271 D64 -0.00681 0.00005 -0.00082 0.00305 0.00222 -0.00458 D65 3.13808 -0.00006 0.00031 -0.00137 -0.00105 3.13703 D66 3.13843 0.00005 -0.00083 0.00238 0.00155 3.13998 D67 0.00013 -0.00007 0.00031 -0.00204 -0.00173 -0.00160 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.280908 0.001800 NO RMS Displacement 0.084480 0.001200 NO Predicted change in Energy=-8.605809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446121 0.145948 -0.604667 2 6 0 0.374937 0.705183 0.823311 3 6 0 1.259274 0.225448 1.936150 4 6 0 2.388007 -0.567172 1.756030 5 6 0 3.142107 -0.963332 2.849670 6 6 0 2.776684 -0.576193 4.126220 7 6 0 1.653612 0.216438 4.315505 8 6 0 0.903927 0.616103 3.227503 9 1 0 0.036023 1.232249 3.359698 10 1 0 1.367514 0.519528 5.306483 11 1 0 3.363703 -0.887928 4.971907 12 1 0 4.016607 -1.570823 2.700469 13 1 0 2.691245 -0.857385 0.772344 14 8 0 -0.482136 1.512310 1.035886 15 6 0 -0.296832 -1.184439 -0.681099 16 6 0 -1.687273 -1.189294 -0.600209 17 6 0 -2.389503 -2.377460 -0.661285 18 6 0 -1.711558 -3.579995 -0.805924 19 6 0 -0.331796 -3.582356 -0.886217 20 6 0 0.374431 -2.388780 -0.821356 21 1 0 1.446320 -2.402692 -0.880519 22 1 0 0.200630 -4.510132 -0.996608 23 1 0 -2.258588 -4.504410 -0.855896 24 1 0 -3.462922 -2.369202 -0.598921 25 1 0 -2.212284 -0.257336 -0.486113 26 8 0 1.774913 0.065924 -1.040915 27 1 0 1.780202 -0.134794 -1.967415 28 1 0 -0.092285 0.875946 -1.195869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535230 0.000000 3 C 2.668949 1.500203 0.000000 4 C 3.138846 2.557598 1.390945 0.000000 5 C 4.520098 3.814093 2.406819 1.386239 0.000000 6 C 5.322997 4.280131 2.782367 2.401864 1.383109 7 C 5.066665 3.750907 2.411828 2.775661 2.399197 8 C 3.887950 2.463312 1.395161 2.401638 2.765289 9 H 4.130910 2.612646 2.129901 3.367714 3.837768 10 H 5.994182 4.595488 3.384870 3.850720 3.374016 11 H 6.378037 5.355518 3.857984 3.375904 2.135106 12 H 5.159418 4.686757 3.378411 2.133452 1.075201 13 H 2.818407 2.794549 2.139513 1.069493 2.128329 14 O 2.328094 1.196334 2.344995 3.616708 4.749080 15 C 1.525696 2.507029 3.355479 3.678176 4.933712 16 C 2.516795 3.141363 4.137239 4.748348 5.939329 17 C 3.796255 4.398732 5.180287 5.652005 6.702631 18 C 4.310305 5.036926 5.552136 5.696240 6.615766 19 C 3.818988 4.669577 4.999663 4.844598 5.734469 20 C 2.544983 3.503932 3.901407 3.743750 4.813353 21 H 2.751737 3.702673 3.856907 3.347731 4.343013 22 H 4.678991 5.526482 5.669878 5.282857 6.002160 23 H 5.385572 6.074130 6.522456 6.626828 7.445667 24 H 4.648293 5.118960 5.954656 6.559458 7.582589 25 H 2.691433 3.055282 4.260535 5.126977 6.347865 26 O 1.400858 2.417421 3.025599 2.932507 4.250322 27 H 1.927608 3.235504 3.954613 3.797423 5.074009 28 H 1.082727 2.079554 3.472665 4.116813 5.496419 6 7 8 9 10 6 C 0.000000 7 C 1.387582 0.000000 8 C 2.395095 1.380401 0.000000 9 H 3.371830 2.135892 1.072552 0.000000 10 H 2.139950 1.075060 2.132228 2.463902 0.000000 11 H 1.075619 2.138901 3.369800 4.262372 2.465288 12 H 2.135290 3.374373 3.840467 4.912926 4.263634 13 H 3.366728 3.844967 3.375423 4.255723 4.920018 14 O 4.952971 4.122694 2.743637 2.397296 4.758658 15 C 5.738186 5.543711 4.467767 4.720086 6.443965 16 C 6.530079 6.107523 4.962374 4.951210 6.865916 17 C 7.270093 6.916901 5.910226 5.922962 7.623777 18 C 7.313904 7.208766 6.380951 6.600314 7.977988 19 C 6.619984 6.740222 6.006393 6.429892 7.619884 20 C 5.790924 5.900069 5.069808 5.541443 6.855282 21 H 5.493032 5.822498 5.126710 5.760310 6.842849 22 H 6.953797 7.257422 6.679523 7.209677 8.147887 23 H 8.099774 8.020917 7.272916 7.479688 8.738621 24 H 8.029603 7.550897 6.528625 6.394039 8.157921 25 H 6.801845 6.182650 4.925913 4.697235 6.853660 26 O 5.302371 5.359907 4.390980 4.873340 6.376613 27 H 6.190330 6.294003 5.321548 5.769670 7.314919 28 H 6.218064 5.818793 4.541605 4.571281 6.673727 11 12 13 14 15 11 H 0.000000 12 H 2.460094 0.000000 13 H 4.253171 2.446067 0.000000 14 O 6.003656 5.702213 3.969289 0.000000 15 C 6.741209 5.494547 3.338871 3.202316 0.000000 16 C 7.526729 6.601082 4.600596 3.380507 1.392800 17 C 8.188463 7.279443 5.493625 4.652822 2.408934 18 C 8.147934 7.010238 5.411858 5.552956 2.784910 19 C 7.431976 5.984913 4.394891 5.447266 2.406928 20 C 6.689559 5.132032 3.201980 4.404720 1.385894 21 H 6.342062 4.485739 2.582589 4.766423 2.135998 22 H 7.664761 6.072034 4.761818 6.392731 3.377462 23 H 8.868618 7.786638 6.360252 6.552522 3.860214 24 H 8.934825 8.213814 6.483805 5.159827 3.381501 25 H 7.828107 7.118893 5.097879 2.905433 2.136937 26 O 6.291908 4.658550 2.231607 3.391077 2.446426 27 H 7.157434 5.371482 2.976309 4.104990 2.659029 28 H 7.286739 6.168559 3.824439 2.353226 2.133544 16 17 18 19 20 16 C 0.000000 17 C 1.381519 0.000000 18 C 2.399659 1.388028 0.000000 19 C 2.765115 2.395105 1.382099 0.000000 20 C 2.395474 2.768589 2.402204 1.388375 0.000000 21 H 3.371989 3.842166 3.371024 2.133854 1.073610 22 H 3.840478 3.371872 2.134942 1.075375 2.135663 23 H 3.373688 2.139843 1.075305 2.136266 3.377850 24 H 2.131928 1.075261 2.139193 3.370198 3.843845 25 H 1.075733 2.134717 3.375362 3.840843 3.368462 26 O 3.708979 4.843202 5.050092 4.215696 2.834629 27 H 3.873578 4.911412 5.040919 4.185117 2.893112 28 H 2.676567 4.018412 4.757049 4.475455 3.319114 21 22 23 24 25 21 H 0.000000 22 H 2.450821 0.000000 23 H 4.259597 2.463246 0.000000 24 H 4.917426 4.261848 2.464868 0.000000 25 H 4.259518 4.916201 4.263393 2.456990 0.000000 26 O 2.495548 4.839485 6.098468 5.793109 4.038569 27 H 2.536963 4.751957 6.053168 5.861374 4.260190 28 H 3.635411 5.397716 5.810049 4.716834 2.506487 26 27 28 26 O 0.000000 27 H 0.948007 0.000000 28 H 2.041219 2.263423 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697235 1.185540 -1.042268 2 6 0 0.524396 1.408459 -0.139574 3 6 0 1.622310 0.398256 0.017536 4 6 0 1.793793 -0.709529 -0.805954 5 6 0 2.839809 -1.590405 -0.578870 6 6 0 3.717642 -1.376009 0.468236 7 6 0 3.555930 -0.272363 1.293583 8 6 0 2.517883 0.608747 1.066401 9 1 0 2.384227 1.467896 1.694388 10 1 0 4.237092 -0.102701 2.107823 11 1 0 4.526447 -2.063510 0.641827 12 1 0 2.968415 -2.440681 -1.224276 13 1 0 1.132728 -0.875807 -1.630065 14 8 0 0.533396 2.417576 0.502936 15 6 0 -1.713093 0.294433 -0.333953 16 6 0 -2.429953 0.808730 0.743778 17 6 0 -3.353548 0.026261 1.409594 18 6 0 -3.575835 -1.283225 1.006535 19 6 0 -2.867453 -1.800008 -0.061794 20 6 0 -1.936675 -1.015037 -0.728923 21 1 0 -1.389008 -1.428036 -1.554835 22 1 0 -3.032868 -2.814172 -0.378876 23 1 0 -4.296561 -1.891210 1.523439 24 1 0 -3.902082 0.434090 2.239637 25 1 0 -2.256019 1.822994 1.057174 26 8 0 -0.306178 0.695083 -2.294838 27 1 0 -1.054821 0.711708 -2.876195 28 1 0 -1.123126 2.175054 -1.150786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9080056 0.3475802 0.3270656 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.4613080934 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865318498 A.U. after 13 cycles Convg = 0.9334D-08 -V/T = 2.0012 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 -0.000466398 -0.001208765 -0.000121387 2 6 0.001902988 0.000197095 0.000047450 3 6 -0.000566446 0.000691465 -0.000134727 4 6 0.000102022 -0.000258096 -0.000047064 5 6 0.000265895 -0.000137462 -0.000299512 6 6 -0.000036084 -0.000025807 0.000391593 7 6 0.000120672 -0.000109739 0.000148181 8 6 -0.000103827 0.000243472 -0.000227951 9 1 -0.000016527 -0.000040094 0.000137955 10 1 -0.000099491 0.000089514 -0.000004294 11 1 0.000047938 0.000011058 0.000001453 12 1 -0.000030752 -0.000057173 -0.000052376 13 1 0.000001876 -0.000163299 0.000364130 14 8 -0.001017474 0.000056655 0.000361243 15 6 0.000004524 0.000585995 0.000534059 16 6 0.000939403 0.000808472 -0.000460444 17 6 -0.000143958 -0.000702180 0.000088068 18 6 -0.000732385 -0.000054706 -0.000024270 19 6 0.000497224 0.000353047 -0.000057056 20 6 -0.000069664 -0.000847943 -0.000278008 21 1 -0.000022209 0.000080328 0.000069736 22 1 0.000035918 -0.000058580 -0.000027339 23 1 0.000072545 -0.000061835 0.000004912 24 1 -0.000025264 0.000188632 0.000003957 25 1 -0.000350626 -0.000245496 0.000114342 26 8 -0.000646599 0.000010753 0.000030464 27 1 0.000311752 0.000218749 -0.000340247 28 1 0.000024944 0.000435939 -0.000222866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902988 RMS 0.000407191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001359618 RMS 0.000263277 Search for a local minimum. Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -1.37D-04 DEPred=-8.61D-05 R= 1.59D+00 SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.6682D+00 7.2931D-01 Trust test= 1.59D+00 RLast= 2.43D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Eigenvalues --- 0.00059 0.00322 0.00431 0.00590 0.01309 Eigenvalues --- 0.01391 0.01754 0.01759 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01776 0.01786 0.01813 0.01850 Eigenvalues --- 0.01958 0.02201 0.05214 0.05907 0.06985 Eigenvalues --- 0.08267 0.15836 0.15964 0.15996 0.16001 Eigenvalues --- 0.16002 0.16006 0.16008 0.16040 0.16070 Eigenvalues --- 0.16102 0.16618 0.19001 0.19882 0.21923 Eigenvalues --- 0.22027 0.22036 0.22167 0.23419 0.23605 Eigenvalues --- 0.24712 0.25739 0.27366 0.28484 0.30890 Eigenvalues --- 0.33316 0.34319 0.34582 0.34797 0.34806 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34828 Eigenvalues --- 0.34904 0.35401 0.36296 0.38056 0.38241 Eigenvalues --- 0.39124 0.39777 0.40752 0.41218 0.41703 Eigenvalues --- 0.41770 0.41817 0.41858 0.42576 0.43720 Eigenvalues --- 0.49043 0.71026 0.83995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.82949234D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54310 -1.31065 -0.53233 0.29988 Iteration 1 RMS(Cart)= 0.21869363 RMS(Int)= 0.01327662 Iteration 2 RMS(Cart)= 0.03056725 RMS(Int)= 0.00019986 Iteration 3 RMS(Cart)= 0.00048231 RMS(Int)= 0.00004399 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90117 0.00079 -0.00071 0.00164 0.00093 2.90210 R2 2.88315 -0.00014 -0.00417 0.00221 -0.00195 2.88120 R3 2.64724 -0.00023 -0.00071 0.00080 0.00009 2.64733 R4 2.04606 0.00040 0.00103 0.00030 0.00133 2.04738 R5 2.83497 -0.00006 -0.00067 -0.00241 -0.00307 2.83190 R6 2.26074 0.00083 -0.00102 0.00136 0.00034 2.26108 R7 2.62851 0.00048 -0.00072 -0.00027 -0.00099 2.62752 R8 2.63647 0.00014 -0.00095 -0.00033 -0.00128 2.63520 R9 2.61961 0.00010 -0.00142 -0.00039 -0.00181 2.61780 R10 2.02105 -0.00029 -0.00050 -0.00014 -0.00064 2.02041 R11 2.61370 0.00034 -0.00032 0.00065 0.00032 2.61402 R12 2.03184 0.00001 -0.00042 0.00005 -0.00037 2.03146 R13 2.62215 0.00012 -0.00099 0.00029 -0.00071 2.62143 R14 2.03263 0.00002 -0.00044 0.00009 -0.00034 2.03228 R15 2.60858 0.00026 -0.00057 0.00039 -0.00018 2.60840 R16 2.03157 0.00005 -0.00028 0.00013 -0.00014 2.03142 R17 2.02683 0.00001 -0.00085 0.00019 -0.00065 2.02618 R18 2.63201 -0.00024 -0.00179 0.00048 -0.00130 2.63071 R19 2.61896 0.00056 -0.00091 0.00079 -0.00011 2.61886 R20 2.61069 0.00060 0.00000 0.00066 0.00065 2.61135 R21 2.03284 -0.00003 0.00061 -0.00022 0.00038 2.03322 R22 2.62299 -0.00012 -0.00195 0.00028 -0.00168 2.62131 R23 2.03195 0.00003 -0.00047 0.00006 -0.00040 2.03155 R24 2.61179 0.00046 0.00031 -0.00039 -0.00009 2.61170 R25 2.03203 0.00002 -0.00041 0.00008 -0.00033 2.03170 R26 2.62365 -0.00016 -0.00186 0.00062 -0.00123 2.62242 R27 2.03216 0.00007 -0.00041 0.00029 -0.00012 2.03204 R28 2.02883 -0.00003 -0.00091 0.00018 -0.00073 2.02810 R29 1.79147 0.00029 -0.00259 0.00141 -0.00118 1.79029 A1 1.91947 0.00068 0.01225 0.00881 0.02111 1.94058 A2 1.93312 -0.00019 -0.01255 -0.00562 -0.01833 1.91479 A3 1.81237 -0.00032 -0.00501 -0.00301 -0.00816 1.80421 A4 1.97849 -0.00006 0.00628 0.00111 0.00749 1.98598 A5 1.89485 0.00000 -0.00087 0.00068 -0.00013 1.89472 A6 1.91788 -0.00013 -0.00087 -0.00225 -0.00329 1.91459 A7 2.14856 0.00136 -0.00378 -0.00097 -0.00481 2.14375 A8 2.03114 -0.00061 0.00388 0.00133 0.00516 2.03630 A9 2.10163 -0.00076 0.00015 0.00049 0.00058 2.10221 A10 2.17065 0.00056 -0.00177 -0.00272 -0.00456 2.16609 A11 2.03411 -0.00030 0.00188 0.00233 0.00414 2.03825 A12 2.07842 -0.00026 -0.00004 0.00040 0.00031 2.07874 A13 2.09685 0.00017 0.00068 0.00046 0.00116 2.09801 A14 2.09881 0.00014 -0.00135 0.00083 -0.00052 2.09829 A15 2.08730 -0.00031 0.00069 -0.00127 -0.00059 2.08671 A16 2.09952 -0.00002 -0.00041 -0.00073 -0.00115 2.09837 A17 2.08798 -0.00005 0.00009 0.00040 0.00049 2.08848 A18 2.09568 0.00007 0.00032 0.00034 0.00066 2.09633 A19 2.09397 -0.00011 -0.00027 0.00038 0.00010 2.09407 A20 2.09480 0.00003 0.00012 -0.00035 -0.00023 2.09457 A21 2.09441 0.00008 0.00016 -0.00003 0.00013 2.09454 A22 2.09143 0.00010 0.00069 -0.00013 0.00055 2.09199 A23 2.09692 0.00007 0.00016 0.00024 0.00040 2.09732 A24 2.09483 -0.00018 -0.00085 -0.00011 -0.00096 2.09387 A25 2.10614 0.00011 -0.00057 -0.00039 -0.00095 2.10519 A26 2.07263 0.00008 0.00090 -0.00002 0.00087 2.07351 A27 2.10441 -0.00019 -0.00031 0.00040 0.00008 2.10449 A28 2.07861 -0.00007 -0.00136 -0.00061 -0.00208 2.07652 A29 2.12582 0.00030 0.00343 0.00209 0.00541 2.13123 A30 2.07874 -0.00023 -0.00201 -0.00139 -0.00347 2.07527 A31 2.10351 0.00009 0.00188 0.00013 0.00201 2.10552 A32 2.08330 0.00039 0.00212 0.00101 0.00312 2.08643 A33 2.09637 -0.00048 -0.00398 -0.00115 -0.00514 2.09123 A34 2.09607 0.00012 -0.00019 0.00096 0.00076 2.09683 A35 2.09239 -0.00025 -0.00034 -0.00118 -0.00152 2.09087 A36 2.09472 0.00013 0.00054 0.00021 0.00075 2.09548 A37 2.08878 -0.00022 -0.00146 -0.00089 -0.00237 2.08641 A38 2.09574 0.00021 0.00051 0.00110 0.00162 2.09736 A39 2.09866 0.00002 0.00096 -0.00021 0.00075 2.09942 A40 2.09859 0.00010 0.00102 0.00012 0.00113 2.09973 A41 2.09637 -0.00005 0.00020 -0.00036 -0.00015 2.09621 A42 2.08822 -0.00005 -0.00121 0.00023 -0.00098 2.08724 A43 2.10067 0.00014 0.00080 0.00107 0.00188 2.10255 A44 2.09487 -0.00016 0.00168 -0.00008 0.00159 2.09646 A45 2.08764 0.00001 -0.00247 -0.00099 -0.00348 2.08417 A46 1.89836 0.00056 0.00445 0.00183 0.00628 1.90464 D1 1.39043 -0.00010 -0.04279 0.01250 -0.03032 1.36011 D2 -1.68572 0.00019 -0.04716 -0.00252 -0.04972 -1.73545 D3 -0.81015 -0.00038 -0.05085 0.00868 -0.04202 -0.85217 D4 2.39688 -0.00009 -0.05521 -0.00634 -0.06142 2.33546 D5 -2.86803 0.00004 -0.04087 0.01569 -0.02527 -2.89330 D6 0.33900 0.00033 -0.04523 0.00067 -0.04467 0.29432 D7 1.24201 -0.00001 -0.09767 -0.07638 -0.17408 1.06793 D8 -1.89323 -0.00018 -0.10484 -0.09497 -0.19989 -2.09312 D9 -2.86652 0.00022 -0.10010 -0.07612 -0.17611 -3.04264 D10 0.28143 0.00005 -0.10727 -0.09471 -0.20192 0.07951 D11 -0.73010 0.00001 -0.09763 -0.07775 -0.17538 -0.90548 D12 2.41785 -0.00016 -0.10480 -0.09635 -0.20119 2.21666 D13 -2.97018 0.00058 0.09357 0.07002 0.16351 -2.80667 D14 1.14575 -0.00012 0.08238 0.06191 0.14434 1.29009 D15 -0.97783 0.00002 0.07980 0.06190 0.14174 -0.83609 D16 0.22533 -0.00021 -0.10302 -0.13054 -0.23354 -0.00821 D17 -2.91761 -0.00011 -0.08993 -0.12638 -0.21630 -3.13390 D18 -2.98425 -0.00050 -0.09835 -0.11491 -0.21328 3.08566 D19 0.15601 -0.00040 -0.08527 -0.11075 -0.19604 -0.04003 D20 -3.13928 0.00007 0.00648 0.00952 0.01596 -3.12332 D21 0.02499 -0.00002 0.00473 0.00863 0.01333 0.03832 D22 0.00369 -0.00003 -0.00692 0.00526 -0.00166 0.00202 D23 -3.11523 -0.00012 -0.00867 0.00437 -0.00429 -3.11952 D24 3.13507 -0.00005 -0.00384 -0.00692 -0.01081 3.12426 D25 -0.00521 -0.00004 -0.00824 -0.00129 -0.00957 -0.01478 D26 -0.00779 0.00005 0.00852 -0.00299 0.00553 -0.00226 D27 3.13512 0.00006 0.00411 0.00264 0.00676 -3.14130 D28 0.00228 0.00000 0.00102 -0.00388 -0.00287 -0.00059 D29 -3.13486 -0.00004 0.00162 -0.00544 -0.00381 -3.13867 D30 3.12135 0.00009 0.00273 -0.00298 -0.00026 3.12109 D31 -0.01579 0.00005 0.00333 -0.00453 -0.00120 -0.01699 D32 -0.00426 0.00002 0.00344 0.00016 0.00360 -0.00066 D33 3.13917 0.00001 0.00003 0.00213 0.00216 3.14133 D34 3.13286 0.00006 0.00284 0.00172 0.00455 3.13741 D35 -0.00689 0.00005 -0.00057 0.00369 0.00311 -0.00378 D36 0.00019 -0.00001 -0.00188 0.00212 0.00024 0.00043 D37 -3.14081 -0.00001 -0.00376 0.00162 -0.00215 3.14023 D38 3.13994 0.00000 0.00153 0.00015 0.00168 -3.14156 D39 -0.00105 0.00000 -0.00035 -0.00035 -0.00071 -0.00176 D40 0.00588 -0.00002 -0.00414 -0.00068 -0.00484 0.00105 D41 -3.13705 -0.00004 0.00035 -0.00642 -0.00609 3.14004 D42 -3.13631 -0.00002 -0.00226 -0.00019 -0.00245 -3.13876 D43 0.00394 -0.00003 0.00223 -0.00592 -0.00370 0.00024 D44 -3.13748 -0.00009 -0.00309 -0.00796 -0.01097 3.13474 D45 0.00063 -0.00017 0.00212 -0.01347 -0.01127 -0.01064 D46 -0.00207 0.00008 0.00392 0.01014 0.01404 0.01196 D47 3.13604 0.00000 0.00913 0.00462 0.01374 -3.13341 D48 3.14025 0.00014 0.00193 0.01543 0.01741 -3.12553 D49 -0.00136 0.00013 0.00450 0.00805 0.01257 0.01122 D50 0.00502 -0.00003 -0.00525 -0.00317 -0.00839 -0.00337 D51 -3.13659 -0.00004 -0.00268 -0.01055 -0.01323 3.13337 D52 -0.00134 -0.00008 0.00065 -0.01046 -0.00980 -0.01114 D53 -3.14040 -0.00004 -0.00227 -0.00407 -0.00635 3.13644 D54 -3.13943 0.00000 -0.00465 -0.00491 -0.00952 3.13424 D55 0.00470 0.00004 -0.00757 0.00149 -0.00606 -0.00137 D56 0.00183 0.00003 -0.00394 0.00370 -0.00025 0.00158 D57 -3.13893 0.00003 -0.00128 0.00283 0.00154 -3.13739 D58 3.14088 -0.00001 -0.00102 -0.00270 -0.00371 3.13717 D59 0.00013 -0.00002 0.00164 -0.00357 -0.00193 -0.00180 D60 0.00112 0.00002 0.00262 0.00324 0.00586 0.00697 D61 3.13973 0.00001 0.00534 0.00082 0.00616 -3.13730 D62 -3.14132 0.00002 -0.00004 0.00412 0.00407 -3.13725 D63 -0.00271 0.00001 0.00267 0.00169 0.00437 0.00167 D64 -0.00458 -0.00002 0.00200 -0.00349 -0.00148 -0.00607 D65 3.13703 -0.00001 -0.00056 0.00386 0.00331 3.14034 D66 3.13998 -0.00001 -0.00071 -0.00108 -0.00179 3.13819 D67 -0.00160 0.00000 -0.00327 0.00627 0.00301 0.00141 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.837328 0.001800 NO RMS Displacement 0.237463 0.001200 NO Predicted change in Energy=-1.843778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441784 0.143916 -0.587355 2 6 0 0.346747 0.716554 0.834440 3 6 0 1.210420 0.238830 1.962083 4 6 0 2.166115 -0.763854 1.841472 5 6 0 2.906088 -1.157719 2.944337 6 6 0 2.699666 -0.555752 4.172544 7 6 0 1.749442 0.446524 4.302347 8 6 0 1.011484 0.840313 3.204353 9 1 0 0.273105 1.612806 3.291975 10 1 0 1.585684 0.915494 5.255678 11 1 0 3.275937 -0.864423 5.026475 12 1 0 3.644605 -1.931962 2.840532 13 1 0 2.347558 -1.223137 0.893195 14 8 0 -0.495386 1.544979 1.024614 15 6 0 -0.260789 -1.205626 -0.685972 16 6 0 -1.625590 -1.276396 -0.420853 17 6 0 -2.298367 -2.480283 -0.507904 18 6 0 -1.619192 -3.632747 -0.874925 19 6 0 -0.266447 -3.567983 -1.150527 20 6 0 0.411019 -2.360780 -1.053180 21 1 0 1.461708 -2.327085 -1.269352 22 1 0 0.268139 -4.455051 -1.439703 23 1 0 -2.142945 -4.568937 -0.946561 24 1 0 -3.351487 -2.520326 -0.295627 25 1 0 -2.158875 -0.384405 -0.142294 26 8 0 1.781318 0.114837 -0.996423 27 1 0 1.816127 0.050864 -1.941001 28 1 0 -0.106791 0.862706 -1.184202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535724 0.000000 3 C 2.664479 1.498576 0.000000 4 C 3.113931 2.552611 1.390423 0.000000 5 C 4.498878 3.809829 2.406339 1.385281 0.000000 6 C 5.314528 4.277608 2.781250 2.400392 1.383281 7 C 5.070575 3.750579 2.410501 2.773904 2.399087 8 C 3.896996 2.464483 1.394486 2.400828 2.765731 9 H 4.151541 2.616900 2.129550 3.366892 3.837873 10 H 6.003739 4.595855 3.383262 3.848885 3.374015 11 H 6.369008 5.352831 3.856686 3.374325 2.134973 12 H 5.130082 4.681336 3.377760 2.132728 1.075004 13 H 2.773597 2.787310 2.138447 1.069155 2.126834 14 O 2.332318 1.196512 2.344066 3.616843 4.749731 15 C 1.524663 2.524981 3.356054 3.531713 4.817733 16 C 2.513771 3.072088 4.002155 4.444979 5.645768 17 C 3.794886 4.360995 5.079960 5.328911 6.383847 18 C 4.312018 5.069838 5.571752 5.471554 6.417997 19 C 3.820595 4.761655 5.134326 4.767867 5.713341 20 C 2.547831 3.610710 4.060643 3.742932 4.863422 21 H 2.758842 3.864300 4.133913 3.552056 4.605305 22 H 4.680507 5.650080 5.873037 5.290874 6.086952 23 H 5.387099 6.107941 6.543690 6.389036 7.229677 24 H 4.644588 5.042953 5.789748 6.172221 7.177138 25 H 2.690842 2.905901 4.021066 4.773348 5.981568 26 O 1.400905 2.402524 3.015636 2.995633 4.291166 27 H 1.931277 3.210186 3.954273 3.885016 5.149293 28 H 1.083429 2.074120 3.467474 4.119041 5.495852 6 7 8 9 10 6 C 0.000000 7 C 1.387204 0.000000 8 C 2.395068 1.380305 0.000000 9 H 3.371387 2.135565 1.072207 0.000000 10 H 2.139790 1.074983 2.131500 2.462771 0.000000 11 H 1.075437 2.138489 3.369570 4.261709 2.465277 12 H 2.135677 3.374277 3.840729 4.912860 4.263811 13 H 3.365043 3.842894 3.374074 4.254419 4.917871 14 O 4.952867 4.121819 2.741983 2.395016 4.756996 15 C 5.726413 5.626184 4.575934 4.904351 6.573569 16 C 6.350312 6.055404 4.957493 5.073226 6.880383 17 C 7.112717 6.934657 5.980161 6.148571 7.735375 18 C 7.321022 7.402181 6.600699 6.961298 8.279011 19 C 6.797533 7.064978 6.327019 6.845985 8.035635 20 C 5.983663 6.193061 5.360424 5.889718 7.205241 21 H 5.855288 6.230532 5.499923 6.143388 7.287366 22 H 7.253562 7.693558 7.082422 7.694653 8.683709 23 H 8.109363 8.237509 7.512689 7.875051 9.080167 24 H 7.774352 7.480845 6.525279 6.564398 8.185200 25 H 6.500200 5.976639 4.769817 4.658066 6.696982 26 O 5.292568 5.309237 4.331914 4.786332 6.306195 27 H 6.206775 6.256228 5.267385 5.674911 7.252094 28 H 6.211517 5.806981 4.528847 4.554462 6.658777 11 12 13 14 15 11 H 0.000000 12 H 2.460468 0.000000 13 H 4.251420 2.444767 0.000000 14 O 6.003582 5.703174 3.970147 0.000000 15 C 6.727325 5.311863 3.049188 3.247609 0.000000 16 C 7.339487 6.232283 4.185148 3.365545 1.392113 17 C 8.019552 6.843361 5.012795 4.669270 2.410017 18 C 8.151836 6.663696 4.966646 5.628502 2.787809 19 C 7.616632 5.822495 4.063020 5.561118 2.407608 20 C 6.885423 5.079464 2.972001 4.515944 1.385839 21 H 6.713289 4.670365 2.584578 4.907685 2.136585 22 H 7.984417 6.007238 4.495738 6.531170 3.377372 23 H 8.874957 7.402124 5.894378 6.631738 3.862937 24 H 8.659649 7.689406 5.964488 5.140725 3.381305 25 H 7.515569 6.706158 4.699324 2.802034 2.138392 26 O 6.282368 4.731115 2.383581 3.363521 2.451572 27 H 7.177361 5.489807 3.152484 4.046028 2.732662 28 H 7.279995 6.171030 3.832773 2.344220 2.133060 16 17 18 19 20 16 C 0.000000 17 C 1.381865 0.000000 18 C 2.399710 1.387140 0.000000 19 C 2.762437 2.392646 1.382052 0.000000 20 C 2.392384 2.766293 2.402380 1.387723 0.000000 21 H 3.369763 3.839457 3.369312 2.130837 1.073225 22 H 3.837722 3.369705 2.134754 1.075312 2.134428 23 H 3.374144 2.139872 1.075128 2.136528 3.377877 24 H 2.131142 1.075047 2.138671 3.368369 3.841327 25 H 1.075935 2.132096 3.373386 3.838357 3.367510 26 O 3.724759 4.859746 5.061879 4.216664 2.830128 27 H 3.989722 5.038802 5.148487 4.249472 2.928921 28 H 2.732253 4.054129 4.753115 4.433692 3.267439 21 22 23 24 25 21 H 0.000000 22 H 2.445785 0.000000 23 H 4.257184 2.463632 0.000000 24 H 4.914501 4.260723 2.465988 0.000000 25 H 4.260620 4.913636 4.261151 2.451121 0.000000 26 O 2.477827 4.834262 6.110652 5.812133 4.062499 27 H 2.496270 4.790703 6.164877 6.001875 4.384682 28 H 3.555587 5.337077 5.805613 4.771009 2.617614 26 27 28 26 O 0.000000 27 H 0.947381 0.000000 28 H 2.039491 2.220235 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672363 1.225107 -0.989361 2 6 0 0.578071 1.404760 -0.116097 3 6 0 1.636877 0.352153 0.013042 4 6 0 1.592400 -0.881175 -0.627429 5 6 0 2.606878 -1.804304 -0.433341 6 6 0 3.671028 -1.505053 0.398223 7 6 0 3.724881 -0.276609 1.040374 8 6 0 2.714981 0.644407 0.847829 9 1 0 2.744283 1.596777 1.339519 10 1 0 4.549828 -0.041405 1.688241 11 1 0 4.456577 -2.224407 0.546575 12 1 0 2.564978 -2.754141 -0.935025 13 1 0 0.784536 -1.116178 -1.287141 14 8 0 0.654407 2.421575 0.509924 15 6 0 -1.704680 0.341110 -0.298371 16 6 0 -2.240787 0.754765 0.917958 17 6 0 -3.184601 -0.015722 1.569968 18 6 0 -3.618403 -1.208003 1.009220 19 6 0 -3.098848 -1.619472 -0.203555 20 6 0 -2.143592 -0.850559 -0.853196 21 1 0 -1.748979 -1.184245 -1.793806 22 1 0 -3.431600 -2.540191 -0.648354 23 1 0 -4.355541 -1.805928 1.514208 24 1 0 -3.586142 0.314334 2.511007 25 1 0 -1.912980 1.682012 1.354297 26 8 0 -0.299346 0.770268 -2.260784 27 1 0 -1.003946 0.941017 -2.870632 28 1 0 -1.072554 2.229176 -1.063594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9156923 0.3478218 0.3235879 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.4134833697 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865409804 A.U. after 16 cycles Convg = 0.5748D-08 -V/T = 2.0012 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 0.000457504 0.001443023 -0.000054174 2 6 0.000631848 -0.001224828 0.000373785 3 6 -0.000174752 0.000944858 0.000016559 4 6 -0.000113986 0.001374055 -0.000915111 5 6 0.000464637 -0.000745893 -0.000356134 6 6 -0.000102516 -0.000052346 0.000304550 7 6 0.000051093 0.000168806 0.000499783 8 6 -0.000190785 -0.000145716 -0.000163222 9 1 -0.000230418 0.000146917 0.000095030 10 1 0.000076329 0.000155041 0.000071190 11 1 0.000119800 -0.000040152 0.000075272 12 1 0.000011401 -0.000127006 -0.000006719 13 1 0.000118155 -0.000700039 -0.000538104 14 8 -0.000816751 0.000615132 0.000136977 15 6 -0.000252342 -0.000189339 -0.000138765 16 6 -0.000753139 0.000754194 0.000444304 17 6 -0.000124886 -0.000090677 -0.000401618 18 6 -0.000291347 -0.000380491 0.000023997 19 6 0.000094421 -0.000259031 0.000071885 20 6 0.000337862 -0.000174520 -0.000690769 21 1 0.000597062 0.000385026 0.000430651 22 1 0.000095147 -0.000147649 -0.000005123 23 1 -0.000005201 -0.000140238 -0.000036107 24 1 -0.000190921 0.000140526 0.000066255 25 1 0.000046272 -0.000228312 0.000175370 26 8 0.000215762 -0.001371376 0.001138929 27 1 0.000177349 0.000067581 -0.000377758 28 1 -0.000247600 -0.000177545 -0.000240934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443023 RMS 0.000467930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002655833 RMS 0.000523125 Search for a local minimum. Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -9.13D-05 DEPred=-1.84D-04 R= 4.95D-01 Trust test= 4.95D-01 RLast= 6.94D-01 DXMaxT set to 9.92D-01 ITU= 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Eigenvalues --- 0.00104 0.00290 0.00420 0.00677 0.01289 Eigenvalues --- 0.01405 0.01754 0.01760 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01770 0.01781 0.01786 0.01810 0.01868 Eigenvalues --- 0.01946 0.02218 0.05185 0.05830 0.06891 Eigenvalues --- 0.08573 0.15621 0.15968 0.15995 0.16001 Eigenvalues --- 0.16002 0.16006 0.16009 0.16042 0.16072 Eigenvalues --- 0.16119 0.16445 0.18827 0.20114 0.21878 Eigenvalues --- 0.22020 0.22034 0.22187 0.23394 0.23612 Eigenvalues --- 0.24721 0.25963 0.27296 0.28465 0.30884 Eigenvalues --- 0.33237 0.34311 0.34594 0.34794 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34837 Eigenvalues --- 0.34879 0.35396 0.36264 0.38074 0.38231 Eigenvalues --- 0.39148 0.39617 0.40753 0.41225 0.41704 Eigenvalues --- 0.41786 0.41817 0.41853 0.42539 0.43749 Eigenvalues --- 0.48815 0.73558 0.86618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.51264339D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62363 -0.09827 -0.15740 0.55298 0.07906 Iteration 1 RMS(Cart)= 0.17111072 RMS(Int)= 0.00690330 Iteration 2 RMS(Cart)= 0.01255615 RMS(Int)= 0.00003593 Iteration 3 RMS(Cart)= 0.00006237 RMS(Int)= 0.00002361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90210 -0.00023 0.00146 0.00015 0.00161 2.90371 R2 2.88120 0.00050 -0.00022 0.00025 0.00003 2.88123 R3 2.64733 0.00018 -0.00179 0.00142 -0.00037 2.64696 R4 2.04738 0.00014 0.00011 0.00016 0.00027 2.04765 R5 2.83190 -0.00099 0.00216 -0.00089 0.00127 2.83317 R6 2.26108 0.00102 0.00051 0.00033 0.00084 2.26192 R7 2.62752 0.00004 0.00172 0.00008 0.00179 2.62931 R8 2.63520 0.00021 0.00134 0.00000 0.00134 2.63654 R9 2.61780 0.00034 0.00132 0.00006 0.00138 2.61918 R10 2.02041 0.00080 -0.00003 0.00017 0.00013 2.02054 R11 2.61402 0.00072 0.00050 0.00003 0.00052 2.61455 R12 2.03146 0.00010 0.00031 -0.00005 0.00026 2.03172 R13 2.62143 0.00064 0.00053 0.00003 0.00055 2.62199 R14 2.03228 0.00014 0.00028 0.00002 0.00030 2.03258 R15 2.60840 0.00064 0.00076 0.00000 0.00076 2.60916 R16 2.03142 0.00012 0.00025 -0.00002 0.00023 2.03165 R17 2.02618 0.00027 0.00032 0.00010 0.00042 2.02659 R18 2.63071 0.00076 -0.00106 0.00040 -0.00066 2.63005 R19 2.61886 0.00042 0.00247 -0.00009 0.00238 2.62123 R20 2.61135 0.00049 0.00202 -0.00005 0.00197 2.61332 R21 2.03322 -0.00017 -0.00053 -0.00032 -0.00085 2.03238 R22 2.62131 0.00063 -0.00008 -0.00012 -0.00020 2.62112 R23 2.03155 0.00019 0.00038 0.00003 0.00041 2.03196 R24 2.61170 0.00058 0.00207 0.00020 0.00227 2.61397 R25 2.03170 0.00013 0.00025 0.00001 0.00026 2.03196 R26 2.62242 0.00050 -0.00067 -0.00011 -0.00078 2.62164 R27 2.03204 0.00017 0.00030 -0.00002 0.00028 2.03233 R28 2.02810 0.00051 0.00067 0.00050 0.00117 2.02927 R29 1.79029 0.00038 0.00165 -0.00116 0.00049 1.79078 A1 1.94058 0.00109 -0.01271 0.00286 -0.00988 1.93070 A2 1.91479 -0.00088 0.01433 -0.00042 0.01396 1.92876 A3 1.80421 0.00031 0.00373 0.00092 0.00472 1.80893 A4 1.98598 -0.00080 -0.00652 -0.00468 -0.01127 1.97471 A5 1.89472 -0.00044 0.00071 -0.00024 0.00046 1.89517 A6 1.91459 0.00084 0.00121 0.00215 0.00344 1.91803 A7 2.14375 -0.00266 0.00988 -0.00046 0.00943 2.15319 A8 2.03630 0.00125 -0.00848 0.00056 -0.00790 2.02840 A9 2.10221 0.00142 -0.00177 -0.00007 -0.00183 2.10038 A10 2.16609 -0.00236 0.00563 -0.00106 0.00459 2.17068 A11 2.03825 0.00185 -0.00405 0.00091 -0.00313 2.03513 A12 2.07874 0.00051 -0.00155 0.00015 -0.00138 2.07736 A13 2.09801 0.00002 0.00005 0.00003 0.00007 2.09808 A14 2.09829 0.00026 0.00132 0.00107 0.00237 2.10066 A15 2.08671 -0.00027 -0.00135 -0.00095 -0.00231 2.08440 A16 2.09837 -0.00027 0.00094 -0.00024 0.00070 2.09907 A17 2.08848 0.00012 -0.00099 0.00017 -0.00083 2.08765 A18 2.09633 0.00015 0.00005 0.00007 0.00012 2.09646 A19 2.09407 0.00016 -0.00077 0.00024 -0.00053 2.09354 A20 2.09457 -0.00012 0.00029 -0.00014 0.00015 2.09472 A21 2.09454 -0.00004 0.00047 -0.00010 0.00038 2.09492 A22 2.09199 -0.00007 0.00009 -0.00003 0.00006 2.09205 A23 2.09732 0.00004 0.00048 -0.00005 0.00042 2.09775 A24 2.09387 0.00003 -0.00056 0.00008 -0.00048 2.09339 A25 2.10519 -0.00034 0.00122 -0.00014 0.00108 2.10626 A26 2.07351 0.00023 0.00019 0.00007 0.00027 2.07377 A27 2.10449 0.00011 -0.00141 0.00007 -0.00134 2.10315 A28 2.07652 0.00077 0.00359 0.00353 0.00719 2.08372 A29 2.13123 -0.00107 -0.00541 -0.00377 -0.00911 2.12213 A30 2.07527 0.00030 0.00183 0.00014 0.00203 2.07729 A31 2.10552 -0.00036 -0.00129 -0.00031 -0.00161 2.10391 A32 2.08643 0.00028 0.00068 0.00096 0.00164 2.08807 A33 2.09123 0.00008 0.00061 -0.00065 -0.00004 2.09119 A34 2.09683 0.00016 -0.00002 0.00020 0.00019 2.09702 A35 2.09087 -0.00023 -0.00083 -0.00021 -0.00104 2.08983 A36 2.09548 0.00007 0.00085 0.00001 0.00085 2.09633 A37 2.08641 0.00002 0.00089 0.00000 0.00090 2.08731 A38 2.09736 0.00006 0.00025 -0.00004 0.00021 2.09756 A39 2.09942 -0.00008 -0.00114 0.00003 -0.00111 2.09831 A40 2.09973 -0.00004 -0.00056 -0.00005 -0.00061 2.09912 A41 2.09621 0.00002 -0.00029 0.00020 -0.00010 2.09612 A42 2.08724 0.00002 0.00085 -0.00014 0.00071 2.08795 A43 2.10255 -0.00008 -0.00084 0.00001 -0.00084 2.10171 A44 2.09646 -0.00043 -0.00292 -0.00078 -0.00370 2.09276 A45 2.08417 0.00051 0.00376 0.00078 0.00454 2.08871 A46 1.90464 0.00029 -0.00304 0.00243 -0.00061 1.90403 D1 1.36011 0.00037 0.08623 -0.00035 0.08591 1.44602 D2 -1.73545 0.00001 0.09397 -0.00113 0.09288 -1.64257 D3 -0.85217 0.00128 0.09357 0.00396 0.09744 -0.75473 D4 2.33546 0.00092 0.10131 0.00317 0.10441 2.43987 D5 -2.89330 0.00053 0.08329 0.00118 0.08450 -2.80880 D6 0.29432 0.00018 0.09103 0.00039 0.09147 0.38580 D7 1.06793 0.00071 0.15955 -0.01033 0.14924 1.21716 D8 -2.09312 0.00065 0.17442 -0.01650 0.15795 -1.93516 D9 -3.04264 -0.00022 0.16368 -0.01222 0.15141 -2.89122 D10 0.07951 -0.00027 0.17855 -0.01840 0.16013 0.23963 D11 -0.90548 0.00000 0.16137 -0.01280 0.14857 -0.75691 D12 2.21666 -0.00006 0.17624 -0.01898 0.15728 2.37394 D13 -2.80667 -0.00002 -0.10632 0.01761 -0.08868 -2.89535 D14 1.29009 -0.00016 -0.09576 0.01767 -0.07811 1.21199 D15 -0.83609 0.00034 -0.09307 0.01965 -0.07343 -0.90952 D16 -0.00821 0.00007 0.10709 -0.01409 0.09298 0.08476 D17 -3.13390 -0.00003 0.09794 -0.01378 0.08415 -3.04976 D18 3.08566 0.00044 0.09885 -0.01326 0.08560 -3.11193 D19 -0.04003 0.00033 0.08970 -0.01295 0.07677 0.03674 D20 -3.12332 0.00003 -0.00776 0.00157 -0.00615 -3.12947 D21 0.03832 -0.00022 -0.00901 -0.00681 -0.01580 0.02251 D22 0.00202 0.00014 0.00160 0.00127 0.00287 0.00489 D23 -3.11952 -0.00010 0.00035 -0.00712 -0.00679 -3.12631 D24 3.12426 0.00006 0.00613 0.00122 0.00739 3.13166 D25 -0.01478 0.00003 0.00608 -0.00033 0.00579 -0.00899 D26 -0.00226 -0.00001 -0.00250 0.00152 -0.00100 -0.00326 D27 -3.14130 -0.00004 -0.00256 -0.00003 -0.00260 3.13928 D28 -0.00059 -0.00016 0.00043 -0.00306 -0.00262 -0.00321 D29 -3.13867 -0.00015 0.00082 -0.00374 -0.00292 3.14159 D30 3.12109 0.00009 0.00170 0.00529 0.00700 3.12809 D31 -0.01699 0.00010 0.00209 0.00461 0.00670 -0.01029 D32 -0.00066 0.00004 -0.00161 0.00208 0.00046 -0.00019 D33 3.14133 0.00008 0.00030 0.00076 0.00105 -3.14080 D34 3.13741 0.00003 -0.00199 0.00276 0.00076 3.13818 D35 -0.00378 0.00007 -0.00009 0.00144 0.00135 -0.00243 D36 0.00043 0.00009 0.00071 0.00070 0.00141 0.00183 D37 3.14023 0.00007 0.00130 0.00091 0.00222 -3.14073 D38 -3.14156 0.00005 -0.00119 0.00202 0.00082 -3.14074 D39 -0.00176 0.00003 -0.00060 0.00223 0.00164 -0.00012 D40 0.00105 -0.00011 0.00136 -0.00250 -0.00113 -0.00009 D41 3.14004 -0.00008 0.00142 -0.00093 0.00050 3.14054 D42 -3.13876 -0.00009 0.00077 -0.00271 -0.00195 -3.14071 D43 0.00024 -0.00006 0.00083 -0.00114 -0.00031 -0.00007 D44 3.13474 -0.00025 0.00481 -0.00525 -0.00050 3.13423 D45 -0.01064 -0.00017 0.00419 -0.00617 -0.00203 -0.01267 D46 0.01196 -0.00018 -0.00966 0.00077 -0.00887 0.00310 D47 -3.13341 -0.00010 -0.01028 -0.00014 -0.01039 3.13938 D48 -3.12553 0.00008 -0.00955 0.00467 -0.00492 -3.13045 D49 0.01122 0.00031 -0.00611 0.00892 0.00277 0.01399 D50 -0.00337 0.00003 0.00529 -0.00146 0.00382 0.00045 D51 3.13337 0.00026 0.00873 0.00278 0.01151 -3.13830 D52 -0.01114 0.00019 0.00696 -0.00017 0.00678 -0.00436 D53 3.13644 0.00008 0.00464 -0.00059 0.00405 3.14049 D54 3.13424 0.00011 0.00758 0.00074 0.00831 -3.14064 D55 -0.00137 0.00000 0.00525 0.00033 0.00558 0.00421 D56 0.00158 -0.00004 0.00020 0.00025 0.00046 0.00204 D57 -3.13739 -0.00009 -0.00193 0.00074 -0.00119 -3.13858 D58 3.13717 0.00007 0.00253 0.00066 0.00319 3.14036 D59 -0.00180 0.00002 0.00039 0.00115 0.00154 -0.00026 D60 0.00697 -0.00011 -0.00455 -0.00093 -0.00548 0.00150 D61 -3.13730 -0.00008 -0.00514 0.00069 -0.00446 3.14143 D62 -3.13725 -0.00006 -0.00241 -0.00142 -0.00383 -3.14107 D63 0.00167 -0.00003 -0.00301 0.00020 -0.00281 -0.00114 D64 -0.00607 0.00011 0.00177 0.00156 0.00332 -0.00275 D65 3.14034 -0.00011 -0.00165 -0.00265 -0.00433 3.13601 D66 3.13819 0.00009 0.00237 -0.00006 0.00231 3.14050 D67 0.00141 -0.00013 -0.00106 -0.00427 -0.00534 -0.00393 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.658764 0.001800 NO RMS Displacement 0.174659 0.001200 NO Predicted change in Energy=-7.995491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427296 0.120078 -0.561938 2 6 0 0.337948 0.661967 0.873140 3 6 0 1.248849 0.221033 1.979293 4 6 0 2.325927 -0.643787 1.812236 5 6 0 3.104591 -1.006199 2.900062 6 6 0 2.819175 -0.508026 4.158868 7 6 0 1.749670 0.358174 4.334948 8 6 0 0.971642 0.718828 3.252841 9 1 0 0.142000 1.386855 3.377469 10 1 0 1.524883 0.748221 5.311260 11 1 0 3.426537 -0.791360 5.000137 12 1 0 3.934587 -1.675092 2.760014 13 1 0 2.566100 -1.026939 0.843343 14 8 0 -0.550400 1.433551 1.092692 15 6 0 -0.312293 -1.207839 -0.681506 16 6 0 -1.701423 -1.225856 -0.597884 17 6 0 -2.397002 -2.415656 -0.711833 18 6 0 -1.713729 -3.605259 -0.916405 19 6 0 -0.333245 -3.593927 -1.003165 20 6 0 0.365133 -2.401088 -0.884706 21 1 0 1.437083 -2.404061 -0.948417 22 1 0 0.204750 -4.511590 -1.161518 23 1 0 -2.254244 -4.530289 -1.007849 24 1 0 -3.470141 -2.414701 -0.644229 25 1 0 -2.236594 -0.306703 -0.438444 26 8 0 1.763316 0.045335 -0.976007 27 1 0 1.790327 -0.077268 -1.915292 28 1 0 -0.099665 0.862955 -1.148942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536579 0.000000 3 C 2.672638 1.499246 0.000000 4 C 3.134484 2.557138 1.391372 0.000000 5 C 4.519054 3.813857 2.407840 1.386010 0.000000 6 C 5.329316 4.280348 2.783522 2.401750 1.383558 7 C 5.077879 3.750915 2.412206 2.774900 2.399213 8 C 3.899660 2.463286 1.395194 2.401280 2.765799 9 H 4.147896 2.614483 2.130529 3.367936 3.838173 10 H 6.007804 4.594906 3.384690 3.850003 3.374514 11 H 6.384579 5.355712 3.859114 3.375771 2.135444 12 H 5.153551 4.685931 3.379053 2.132993 1.075139 13 H 2.804451 2.796060 2.140786 1.069225 2.126145 14 O 2.327853 1.196958 2.343835 3.620267 4.751624 15 C 1.524681 2.517123 3.399807 3.673841 4.954127 16 C 2.518785 3.144332 4.176055 4.729380 5.948247 17 C 3.798562 4.411785 5.242758 5.640611 6.730518 18 C 4.311354 5.061725 5.639366 5.703913 6.673585 19 C 3.816666 4.699325 5.094310 4.868368 5.809495 20 C 2.542504 3.531723 3.982331 3.769127 4.875942 21 H 2.745964 3.731849 3.936755 3.392613 4.421017 22 H 4.675614 5.560869 5.775167 5.320010 6.098629 23 H 5.386595 6.100582 6.615870 6.635943 7.510532 24 H 4.649935 5.125411 6.008230 6.539477 7.600854 25 H 2.700685 3.047431 4.274608 5.098606 6.337442 26 O 1.400710 2.414799 3.004887 2.926726 4.234224 27 H 1.930898 3.229741 3.943346 3.808186 5.077188 28 H 1.083572 2.078634 3.466470 4.113678 5.491396 6 7 8 9 10 6 C 0.000000 7 C 1.387497 0.000000 8 C 2.395711 1.380708 0.000000 9 H 3.371709 2.135311 1.072426 0.000000 10 H 2.140410 1.075105 2.131672 2.461659 0.000000 11 H 1.075594 2.139110 3.370493 4.262142 2.466454 12 H 2.136114 3.374678 3.840934 4.913297 4.264736 13 H 3.365415 3.844008 3.375748 4.257282 4.919106 14 O 4.952292 4.118129 2.737460 2.387845 4.751083 15 C 5.807326 5.645254 4.565043 4.838811 6.566172 16 C 6.601346 6.225112 5.074954 5.101754 7.015982 17 C 7.387237 7.096408 6.073828 6.134167 7.852957 18 C 7.476528 7.435095 6.579632 6.841219 8.259855 19 C 6.790222 6.960825 6.198078 6.650113 7.885356 20 C 5.919767 6.064261 5.217377 5.706526 7.046500 21 H 5.620453 5.970059 5.255439 5.895895 7.009147 22 H 7.153338 7.504166 6.887086 7.442982 8.444241 23 H 8.283305 8.274894 7.490864 7.745037 9.059559 24 H 8.140064 7.728355 6.688467 6.608589 8.391793 25 H 6.836417 6.254409 4.997007 4.804897 6.951306 26 O 5.271431 5.320178 4.354709 4.835400 6.330926 27 H 6.175719 6.265522 5.292789 5.733582 7.278389 28 H 6.210641 5.809294 4.532567 4.563033 6.662322 11 12 13 14 15 11 H 0.000000 12 H 2.461148 0.000000 13 H 4.251445 2.442639 0.000000 14 O 6.002865 5.706026 3.978538 0.000000 15 C 6.814203 5.486198 3.262366 3.190833 0.000000 16 C 7.604117 6.575857 4.508709 3.354899 1.391762 17 C 8.317364 7.258868 5.383260 4.634937 2.409513 18 C 8.327415 7.010354 5.297299 5.547919 2.786902 19 C 7.617741 6.004817 4.290131 5.451175 2.407763 20 C 6.826038 5.152869 3.117482 4.410529 1.387098 21 H 6.476421 4.530054 2.526173 4.779486 2.136002 22 H 7.885811 6.110304 4.662428 6.402844 3.378241 23 H 9.074512 7.787847 6.239879 6.548492 3.862169 24 H 9.058602 8.183268 6.369847 5.133305 3.380815 25 H 7.866645 7.084214 5.022707 2.866375 2.138705 26 O 6.259446 4.651036 2.259263 3.399991 2.442402 27 H 7.142148 5.386036 3.018902 4.099945 2.687272 28 H 7.278876 6.164155 3.827167 2.356622 2.133517 16 17 18 19 20 16 C 0.000000 17 C 1.382909 0.000000 18 C 2.400659 1.387035 0.000000 19 C 2.764764 2.394220 1.383253 0.000000 20 C 2.394596 2.767577 2.402644 1.387310 0.000000 21 H 3.370647 3.841394 3.372167 2.133738 1.073845 22 H 3.840211 3.371093 2.135902 1.075462 2.134611 23 H 3.375345 2.140018 1.075267 2.137061 3.377839 24 H 2.131634 1.075267 2.139273 3.370389 3.842830 25 H 1.075487 2.132640 3.373767 3.840246 3.369656 26 O 3.709895 4.840920 5.041848 4.200064 2.819262 27 H 3.904758 4.944704 5.071775 4.208138 2.914348 28 H 2.689317 4.027171 4.756491 4.465379 3.307542 21 22 23 24 25 21 H 0.000000 22 H 2.450659 0.000000 23 H 4.260313 2.463861 0.000000 24 H 4.916654 4.262552 2.467050 0.000000 25 H 4.260855 4.915696 4.261832 2.451049 0.000000 26 O 2.471180 4.819658 6.089182 5.792316 4.051195 27 H 2.544326 4.769218 6.083700 5.895058 4.295324 28 H 3.615964 5.383173 5.809406 4.728411 2.537592 26 27 28 26 O 0.000000 27 H 0.947638 0.000000 28 H 2.041839 2.245747 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680229 1.047433 -1.132856 2 6 0 0.538264 1.353390 -0.248131 3 6 0 1.651728 0.377588 -0.012017 4 6 0 1.755541 -0.861755 -0.635850 5 6 0 2.816499 -1.703790 -0.341961 6 6 0 3.781805 -1.316914 0.570586 7 6 0 3.689245 -0.081282 1.194921 8 6 0 2.632038 0.758101 0.904918 9 1 0 2.549930 1.714946 1.382206 10 1 0 4.437597 0.223588 1.904057 11 1 0 4.603840 -1.973229 0.795112 12 1 0 2.887267 -2.659335 -0.829659 13 1 0 1.023869 -1.169048 -1.352418 14 8 0 0.536383 2.414361 0.305985 15 6 0 -1.729369 0.265574 -0.350135 16 6 0 -2.435381 0.900052 0.667699 17 6 0 -3.398321 0.216185 1.387079 18 6 0 -3.673433 -1.111707 1.095734 19 6 0 -2.977230 -1.747410 0.083522 20 6 0 -2.008215 -1.062891 -0.635556 21 1 0 -1.469913 -1.567252 -1.415937 22 1 0 -3.183882 -2.776875 -0.149109 23 1 0 -4.424004 -1.643112 1.652916 24 1 0 -3.935303 0.718803 2.171442 25 1 0 -2.225772 1.929307 0.898719 26 8 0 -0.281589 0.405392 -2.312203 27 1 0 -0.998715 0.421397 -2.931471 28 1 0 -1.080916 2.027350 -1.363816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9420522 0.3388745 0.3178830 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.4232899821 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865474515 A.U. after 16 cycles Convg = 0.4687D-08 -V/T = 2.0012 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 0.000543064 0.000094821 0.000238307 2 6 0.000011999 -0.000222943 -0.000091509 3 6 0.000193787 0.000423791 -0.000137216 4 6 -0.000622153 -0.000672300 0.000063541 5 6 0.000063832 -0.000039644 -0.000077182 6 6 0.000047980 0.000004351 -0.000002179 7 6 -0.000097523 0.000040662 0.000056856 8 6 0.000186758 0.000117568 -0.000004999 9 1 -0.000064627 -0.000020089 -0.000036150 10 1 -0.000001235 -0.000016980 0.000022071 11 1 0.000031448 0.000011940 0.000022849 12 1 0.000020487 -0.000018901 0.000015327 13 1 0.000178440 0.000282526 0.000076112 14 8 -0.000361234 -0.000021256 -0.000087124 15 6 0.000082039 -0.000510416 -0.000310463 16 6 -0.000340456 0.000000441 0.000067482 17 6 0.000100773 0.000223181 0.000109589 18 6 0.000245029 -0.000198942 -0.000061593 19 6 -0.000268397 -0.000196110 -0.000062554 20 6 0.000148784 0.000018218 0.000416496 21 1 -0.000351204 -0.000088629 -0.000256206 22 1 -0.000005878 -0.000048712 0.000023134 23 1 -0.000014259 -0.000026990 -0.000012896 24 1 -0.000033559 0.000012337 -0.000027826 25 1 0.000157998 0.000163158 0.000111023 26 8 0.000179267 0.000791843 0.000313292 27 1 -0.000158402 -0.000034597 -0.000451873 28 1 0.000127243 -0.000068328 0.000083689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791843 RMS 0.000220732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001141008 RMS 0.000221858 Search for a local minimum. Step number 20 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -6.47D-05 DEPred=-8.00D-05 R= 8.09D-01 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.6682D+00 1.4847D+00 Trust test= 8.09D-01 RLast= 4.95D-01 DXMaxT set to 1.48D+00 ITU= 1 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 0 0 Eigenvalues --- 0.00067 0.00189 0.00443 0.00579 0.01299 Eigenvalues --- 0.01430 0.01726 0.01761 0.01763 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01769 0.01777 0.01790 0.01796 0.01847 Eigenvalues --- 0.01983 0.02370 0.05337 0.05911 0.07158 Eigenvalues --- 0.08601 0.15758 0.15973 0.15993 0.16001 Eigenvalues --- 0.16002 0.16004 0.16013 0.16025 0.16060 Eigenvalues --- 0.16127 0.17178 0.19914 0.20084 0.21940 Eigenvalues --- 0.22020 0.22042 0.22208 0.23613 0.24091 Eigenvalues --- 0.24679 0.26693 0.27338 0.29095 0.32190 Eigenvalues --- 0.33562 0.34328 0.34624 0.34773 0.34806 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34833 Eigenvalues --- 0.35029 0.35686 0.36266 0.38073 0.38274 Eigenvalues --- 0.39234 0.40046 0.40764 0.41294 0.41701 Eigenvalues --- 0.41787 0.41836 0.41843 0.42691 0.44439 Eigenvalues --- 0.48370 0.74697 0.85377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.89784145D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46993 0.58968 -0.62241 0.07495 0.48785 Iteration 1 RMS(Cart)= 0.03731359 RMS(Int)= 0.00034466 Iteration 2 RMS(Cart)= 0.00060311 RMS(Int)= 0.00002125 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90371 -0.00019 0.00058 -0.00083 -0.00025 2.90346 R2 2.88123 0.00070 -0.00012 0.00090 0.00078 2.88201 R3 2.64696 0.00002 -0.00095 0.00052 -0.00043 2.64653 R4 2.04765 -0.00015 0.00019 -0.00008 0.00011 2.04776 R5 2.83317 -0.00007 -0.00006 -0.00119 -0.00125 2.83192 R6 2.26192 0.00024 0.00018 -0.00003 0.00015 2.26208 R7 2.62931 -0.00005 0.00004 -0.00017 -0.00013 2.62918 R8 2.63654 0.00001 -0.00004 -0.00014 -0.00018 2.63635 R9 2.61918 0.00004 -0.00017 0.00006 -0.00011 2.61907 R10 2.02054 -0.00013 -0.00022 0.00015 -0.00006 2.02048 R11 2.61455 0.00007 0.00023 -0.00002 0.00022 2.61476 R12 2.03172 0.00003 0.00003 -0.00005 -0.00003 2.03169 R13 2.62199 0.00009 0.00001 0.00004 0.00005 2.62204 R14 2.03258 0.00003 0.00000 0.00002 0.00002 2.03259 R15 2.60916 0.00003 0.00016 -0.00008 0.00009 2.60924 R16 2.03165 0.00001 0.00005 -0.00005 0.00000 2.03166 R17 2.02659 0.00003 -0.00007 0.00015 0.00008 2.02667 R18 2.63005 0.00007 -0.00051 0.00052 0.00001 2.63006 R19 2.62123 0.00014 0.00057 -0.00041 0.00015 2.62139 R20 2.61332 -0.00010 0.00058 -0.00055 0.00003 2.61335 R21 2.03238 0.00008 0.00011 -0.00021 -0.00010 2.03227 R22 2.62112 0.00020 -0.00017 0.00021 0.00005 2.62116 R23 2.03196 0.00003 -0.00001 0.00004 0.00003 2.03199 R24 2.61397 -0.00018 0.00015 -0.00021 -0.00006 2.61391 R25 2.03196 0.00003 -0.00001 0.00002 0.00001 2.03197 R26 2.62164 0.00029 -0.00014 0.00029 0.00014 2.62178 R27 2.03233 0.00004 0.00009 -0.00003 0.00006 2.03238 R28 2.02927 -0.00034 -0.00024 0.00000 -0.00024 2.02903 R29 1.79078 0.00045 0.00096 -0.00106 -0.00011 1.79067 A1 1.93070 -0.00072 0.00130 0.00042 0.00169 1.93239 A2 1.92876 0.00027 -0.00140 0.00064 -0.00068 1.92808 A3 1.80893 -0.00004 -0.00171 0.00065 -0.00100 1.80794 A4 1.97471 0.00085 0.00285 -0.00161 0.00119 1.97589 A5 1.89517 -0.00004 0.00038 -0.00139 -0.00103 1.89414 A6 1.91803 -0.00040 -0.00195 0.00147 -0.00039 1.91764 A7 2.15319 0.00031 0.00090 -0.00126 -0.00035 2.15284 A8 2.02840 -0.00036 -0.00065 0.00073 0.00008 2.02848 A9 2.10038 0.00004 -0.00009 0.00058 0.00048 2.10087 A10 2.17068 0.00002 0.00027 -0.00134 -0.00105 2.16963 A11 2.03513 -0.00001 -0.00011 0.00094 0.00085 2.03598 A12 2.07736 -0.00001 -0.00023 0.00038 0.00017 2.07752 A13 2.09808 0.00004 0.00026 -0.00011 0.00015 2.09823 A14 2.10066 0.00000 -0.00030 0.00090 0.00061 2.10127 A15 2.08440 -0.00005 -0.00001 -0.00075 -0.00075 2.08364 A16 2.09907 -0.00003 -0.00003 -0.00025 -0.00028 2.09880 A17 2.08765 0.00003 -0.00011 0.00025 0.00014 2.08779 A18 2.09646 0.00000 0.00013 0.00000 0.00013 2.09659 A19 2.09354 0.00000 -0.00018 0.00030 0.00013 2.09367 A20 2.09472 0.00000 0.00003 -0.00014 -0.00011 2.09461 A21 2.09492 0.00000 0.00014 -0.00016 -0.00002 2.09490 A22 2.09205 -0.00004 0.00010 -0.00011 -0.00002 2.09203 A23 2.09775 0.00000 0.00021 -0.00012 0.00009 2.09784 A24 2.09339 0.00004 -0.00031 0.00023 -0.00008 2.09331 A25 2.10626 0.00004 0.00006 -0.00020 -0.00014 2.10612 A26 2.07377 -0.00007 0.00013 -0.00006 0.00007 2.07384 A27 2.10315 0.00003 -0.00020 0.00027 0.00007 2.10322 A28 2.08372 -0.00104 -0.00178 0.00124 -0.00051 2.08321 A29 2.12213 0.00114 0.00228 -0.00162 0.00070 2.12282 A30 2.07729 -0.00010 -0.00061 0.00040 -0.00018 2.07711 A31 2.10391 0.00007 0.00030 -0.00038 -0.00008 2.10383 A32 2.08807 -0.00026 0.00027 -0.00007 0.00020 2.08826 A33 2.09119 0.00019 -0.00057 0.00046 -0.00012 2.09108 A34 2.09702 0.00005 0.00016 0.00021 0.00037 2.09739 A35 2.08983 -0.00004 -0.00046 -0.00012 -0.00058 2.08925 A36 2.09633 -0.00002 0.00029 -0.00008 0.00021 2.09653 A37 2.08731 -0.00004 -0.00039 0.00004 -0.00034 2.08697 A38 2.09756 0.00002 0.00051 -0.00018 0.00033 2.09789 A39 2.09831 0.00002 -0.00011 0.00014 0.00002 2.09833 A40 2.09912 0.00001 0.00013 -0.00003 0.00011 2.09923 A41 2.09612 -0.00003 -0.00023 0.00018 -0.00006 2.09606 A42 2.08795 0.00003 0.00010 -0.00015 -0.00005 2.08790 A43 2.10171 0.00001 0.00035 -0.00022 0.00012 2.10183 A44 2.09276 0.00012 0.00018 -0.00051 -0.00032 2.09244 A45 2.08871 -0.00013 -0.00053 0.00072 0.00020 2.08891 A46 1.90403 -0.00031 -0.00052 0.00084 0.00032 1.90435 D1 1.44602 0.00025 0.01134 0.00424 0.01560 1.46162 D2 -1.64257 0.00035 0.00744 0.00319 0.01067 -1.63190 D3 -0.75473 -0.00052 0.00785 0.00554 0.01331 -0.74141 D4 2.43987 -0.00042 0.00395 0.00450 0.00839 2.44826 D5 -2.80880 -0.00015 0.01143 0.00316 0.01463 -2.79417 D6 0.38580 -0.00005 0.00753 0.00212 0.00971 0.39550 D7 1.21716 -0.00046 -0.00921 -0.02431 -0.03350 1.18367 D8 -1.93516 -0.00037 -0.01059 -0.02183 -0.03238 -1.96754 D9 -2.89122 -0.00003 -0.00779 -0.02435 -0.03219 -2.92341 D10 0.23963 0.00006 -0.00917 -0.02186 -0.03107 0.20857 D11 -0.75691 0.00000 -0.00808 -0.02454 -0.03263 -0.78954 D12 2.37394 0.00009 -0.00946 -0.02206 -0.03151 2.34244 D13 -2.89535 0.00002 0.01111 0.01379 0.02495 -2.87040 D14 1.21199 0.00013 0.00843 0.01395 0.02235 1.23434 D15 -0.90952 -0.00011 0.00739 0.01578 0.02315 -0.88637 D16 0.08476 -0.00022 -0.03402 -0.01491 -0.04894 0.03582 D17 -3.04976 -0.00008 -0.03204 -0.01227 -0.04431 -3.09407 D18 -3.11193 -0.00033 -0.03002 -0.01382 -0.04383 3.12742 D19 0.03674 -0.00020 -0.02804 -0.01118 -0.03920 -0.00247 D20 -3.12947 0.00006 0.00208 0.00132 0.00343 -3.12604 D21 0.02251 0.00023 0.00576 -0.00244 0.00333 0.02585 D22 0.00489 -0.00008 0.00007 -0.00138 -0.00130 0.00359 D23 -3.12631 0.00010 0.00375 -0.00514 -0.00140 -3.12771 D24 3.13166 -0.00008 -0.00256 0.00061 -0.00192 3.12973 D25 -0.00899 -0.00005 -0.00074 -0.00131 -0.00202 -0.01101 D26 -0.00326 0.00005 -0.00064 0.00310 0.00245 -0.00080 D27 3.13928 0.00008 0.00118 0.00119 0.00236 -3.14155 D28 -0.00321 0.00006 0.00060 -0.00111 -0.00051 -0.00372 D29 3.14159 0.00007 0.00062 -0.00091 -0.00030 3.14129 D30 3.12809 -0.00012 -0.00304 0.00263 -0.00041 3.12769 D31 -0.01029 -0.00010 -0.00302 0.00282 -0.00019 -0.01049 D32 -0.00019 0.00000 -0.00071 0.00191 0.00120 0.00101 D33 -3.14080 0.00000 0.00035 0.00057 0.00092 -3.13988 D34 3.13818 -0.00001 -0.00073 0.00171 0.00099 3.13916 D35 -0.00243 -0.00001 0.00033 0.00038 0.00071 -0.00172 D36 0.00183 -0.00003 0.00014 -0.00020 -0.00005 0.00178 D37 -3.14073 -0.00003 -0.00038 0.00009 -0.00028 -3.14102 D38 -3.14074 -0.00003 -0.00091 0.00114 0.00022 -3.14052 D39 -0.00012 -0.00003 -0.00144 0.00143 -0.00001 -0.00013 D40 -0.00009 0.00001 0.00054 -0.00233 -0.00179 -0.00187 D41 3.14054 -0.00002 -0.00132 -0.00038 -0.00169 3.13886 D42 -3.14071 0.00000 0.00106 -0.00261 -0.00156 3.14092 D43 -0.00007 -0.00003 -0.00080 -0.00067 -0.00146 -0.00153 D44 3.13423 0.00007 0.00050 -0.00171 -0.00127 3.13296 D45 -0.01267 0.00002 0.00016 -0.00131 -0.00120 -0.01387 D46 0.00310 -0.00003 0.00174 -0.00412 -0.00236 0.00073 D47 3.13938 -0.00008 0.00141 -0.00372 -0.00230 3.13708 D48 -3.13045 -0.00004 0.00118 -0.00077 0.00036 -3.13008 D49 0.01399 -0.00017 -0.00233 0.00268 0.00032 0.01431 D50 0.00045 0.00005 -0.00023 0.00171 0.00148 0.00193 D51 -3.13830 -0.00009 -0.00374 0.00516 0.00144 -3.13686 D52 -0.00436 -0.00001 -0.00179 0.00334 0.00154 -0.00283 D53 3.14049 0.00001 -0.00054 0.00137 0.00084 3.14133 D54 -3.14064 0.00005 -0.00145 0.00294 0.00147 -3.13917 D55 0.00421 0.00006 -0.00020 0.00098 0.00077 0.00498 D56 0.00204 0.00002 0.00030 -0.00011 0.00020 0.00224 D57 -3.13858 0.00002 -0.00019 -0.00007 -0.00026 -3.13884 D58 3.14036 0.00001 -0.00096 0.00186 0.00090 3.14126 D59 -0.00026 0.00001 -0.00145 0.00190 0.00044 0.00019 D60 0.00150 0.00000 0.00120 -0.00229 -0.00108 0.00042 D61 3.14143 0.00000 -0.00012 -0.00019 -0.00032 3.14111 D62 -3.14107 0.00000 0.00170 -0.00232 -0.00062 3.14149 D63 -0.00114 0.00000 0.00037 -0.00023 0.00014 -0.00100 D64 -0.00275 -0.00004 -0.00124 0.00148 0.00023 -0.00252 D65 3.13601 0.00010 0.00225 -0.00197 0.00027 3.13628 D66 3.14050 -0.00004 0.00008 -0.00061 -0.00053 3.13997 D67 -0.00393 0.00010 0.00357 -0.00405 -0.00048 -0.00441 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.153260 0.001800 NO RMS Displacement 0.037398 0.001200 NO Predicted change in Energy=-4.894618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428600 0.112651 -0.553616 2 6 0 0.327895 0.650230 0.882187 3 6 0 1.242218 0.220161 1.988899 4 6 0 2.297894 -0.672369 1.831842 5 6 0 3.080238 -1.025881 2.919883 6 6 0 2.819934 -0.490540 4.168963 7 6 0 1.771374 0.402846 4.335102 8 6 0 0.988919 0.753572 3.252866 9 1 0 0.174306 1.441210 3.370099 10 1 0 1.566024 0.821540 5.303802 11 1 0 3.430532 -0.766360 5.010399 12 1 0 3.893420 -1.716635 2.787647 13 1 0 2.519336 -1.084519 0.870454 14 8 0 -0.568985 1.412545 1.099873 15 6 0 -0.309660 -1.215307 -0.685535 16 6 0 -1.696744 -1.238920 -0.573935 17 6 0 -2.391725 -2.427901 -0.699650 18 6 0 -1.710280 -3.611403 -0.942318 19 6 0 -0.331752 -3.594681 -1.054966 20 6 0 0.366218 -2.402629 -0.925793 21 1 0 1.436622 -2.401355 -1.010072 22 1 0 0.205119 -4.507500 -1.242620 23 1 0 -2.250407 -4.535744 -1.042668 24 1 0 -3.463328 -2.430688 -0.610795 25 1 0 -2.230777 -0.325064 -0.383587 26 8 0 1.767754 0.042158 -0.957417 27 1 0 1.803052 -0.055484 -1.899293 28 1 0 -0.094720 0.857421 -1.141584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536445 0.000000 3 C 2.671688 1.498586 0.000000 4 C 3.130643 2.555780 1.391305 0.000000 5 C 4.515821 3.812735 2.407835 1.385954 0.000000 6 C 5.327765 4.279547 2.783337 2.401609 1.383672 7 C 5.078072 3.750660 2.412063 2.774819 2.399422 8 C 3.900518 2.463281 1.395099 2.401257 2.766034 9 H 4.150334 2.615138 2.130519 3.367949 3.838447 10 H 6.008794 4.594888 3.384537 3.849923 3.374741 11 H 6.382987 5.354925 3.858938 3.375638 2.135489 12 H 5.149301 4.684634 3.379060 2.133016 1.075124 13 H 2.798637 2.794979 2.141061 1.069192 2.125609 14 O 2.327858 1.197040 2.343630 3.619618 4.751335 15 C 1.525092 2.518821 3.409031 3.664874 4.952407 16 C 2.518778 3.128632 4.163476 4.697432 5.922137 17 C 3.798679 4.401526 5.238899 5.610959 6.708879 18 C 4.312131 5.064039 5.655985 5.692041 6.674623 19 C 3.817564 4.712427 5.127915 4.877356 5.834367 20 C 2.543431 3.548268 4.017690 3.785461 4.904138 21 H 2.746759 3.757937 3.987978 3.436227 4.476378 22 H 4.676587 5.579611 5.819714 5.342307 6.141207 23 H 5.387377 6.103035 6.633812 6.623859 7.512438 24 H 4.649618 5.108270 5.993962 6.499988 7.566864 25 H 2.700516 3.016651 4.241186 5.053474 6.293722 26 O 1.400485 2.413936 2.998108 2.927723 4.230459 27 H 1.930863 3.226569 3.938090 3.814024 5.079108 28 H 1.083629 2.077782 3.463153 4.111705 5.488415 6 7 8 9 10 6 C 0.000000 7 C 1.387523 0.000000 8 C 2.395760 1.380753 0.000000 9 H 3.371823 2.135429 1.072466 0.000000 10 H 2.140491 1.075106 2.131668 2.461723 0.000000 11 H 1.075602 2.139129 3.370547 4.262271 2.466556 12 H 2.136285 3.374892 3.841156 4.913557 4.264990 13 H 3.365017 3.843890 3.375892 4.257546 4.918988 14 O 4.952355 4.118674 2.738008 2.388981 4.751902 15 C 5.821152 5.670619 4.590621 4.872318 6.598417 16 C 6.592081 6.230720 5.082048 5.122434 7.031283 17 C 7.390409 7.119919 6.096958 6.173928 7.890759 18 C 7.509183 7.489143 6.628593 6.904890 8.330616 19 C 6.845309 7.032509 6.261700 6.722908 7.971103 20 C 5.969368 6.125534 5.273571 5.767722 7.116365 21 H 5.690973 6.045369 5.322278 5.961933 7.090050 22 H 7.229001 7.594447 6.964382 7.527634 8.550226 23 H 8.320645 8.335754 7.544647 7.815096 9.140203 24 H 8.129554 7.739051 6.699992 6.638637 8.417472 25 H 6.801675 6.230015 4.975308 4.795238 6.933743 26 O 5.260288 5.304796 4.340412 4.819110 6.312765 27 H 6.168230 6.251299 5.278459 5.714840 7.260161 28 H 6.205975 5.803708 4.527278 4.557243 6.656002 11 12 13 14 15 11 H 0.000000 12 H 2.461283 0.000000 13 H 4.250959 2.441988 0.000000 14 O 6.002997 5.705559 3.978151 0.000000 15 C 6.828928 5.475418 3.231320 3.187560 0.000000 16 C 7.595858 6.540518 4.459308 3.332227 1.391767 17 C 8.322503 7.222893 5.328079 4.616242 2.409476 18 C 8.364034 6.993156 5.249851 5.541945 2.787283 19 C 7.677424 6.012055 4.258739 5.456365 2.407984 20 C 6.877919 5.167337 3.098360 4.419669 1.387179 21 H 6.549425 4.574644 2.538249 4.797933 2.135774 22 H 7.968668 6.134781 4.640849 6.413536 3.378442 23 H 9.117069 7.769510 6.190431 6.542156 3.862556 24 H 9.049482 8.135172 6.308609 5.106276 3.380586 25 H 7.832001 7.035551 4.971214 2.825154 2.138784 26 O 6.247669 4.651592 2.274948 3.401580 2.443519 27 H 7.134275 5.394114 3.040308 4.095932 2.698509 28 H 7.273992 6.161970 3.827887 2.357375 2.133163 16 17 18 19 20 16 C 0.000000 17 C 1.382924 0.000000 18 C 2.400951 1.387059 0.000000 19 C 2.764816 2.393975 1.383224 0.000000 20 C 2.394543 2.767314 2.402759 1.387385 0.000000 21 H 3.370379 3.841003 3.372209 2.133820 1.073717 22 H 3.840291 3.370926 2.135865 1.075492 2.134670 23 H 3.375693 2.140242 1.075274 2.137051 3.377953 24 H 2.131312 1.075285 2.139434 3.370303 3.842582 25 H 1.075432 2.132539 3.373888 3.840239 3.369665 26 O 3.713619 4.844471 5.044348 4.200480 2.818206 27 H 3.925005 4.966252 5.089584 4.218553 2.919124 28 H 2.698768 4.032974 4.756062 4.459249 3.299538 21 22 23 24 25 21 H 0.000000 22 H 2.450821 0.000000 23 H 4.260382 2.463815 0.000000 24 H 4.916279 4.262611 2.467581 0.000000 25 H 4.260666 4.915719 4.261994 2.450400 0.000000 26 O 2.466409 4.818978 6.091803 5.796493 4.056153 27 H 2.535369 4.775464 6.102218 5.919171 4.317616 28 H 3.603044 5.374243 5.808872 4.737185 2.556476 26 27 28 26 O 0.000000 27 H 0.947581 0.000000 28 H 2.041416 2.238092 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673416 1.016998 -1.151081 2 6 0 0.542311 1.338772 -0.268396 3 6 0 1.657635 0.369859 -0.017356 4 6 0 1.735977 -0.899254 -0.582107 5 6 0 2.798832 -1.734500 -0.276215 6 6 0 3.791723 -1.310783 0.589336 7 6 0 3.724185 -0.045666 1.155143 8 6 0 2.664300 0.786480 0.854052 9 1 0 2.600513 1.765385 1.287481 10 1 0 4.493817 0.287686 1.827748 11 1 0 4.615664 -1.961573 0.822818 12 1 0 2.849633 -2.713389 -0.717905 13 1 0 0.983142 -1.235945 -1.262585 14 8 0 0.538608 2.409332 0.267133 15 6 0 -1.732840 0.261490 -0.355636 16 6 0 -2.412710 0.915062 0.667905 17 6 0 -3.385171 0.256494 1.398033 18 6 0 -3.695119 -1.065206 1.113475 19 6 0 -3.023567 -1.720304 0.097023 20 6 0 -2.045674 -1.061041 -0.633684 21 1 0 -1.526885 -1.580183 -1.417406 22 1 0 -3.256872 -2.745249 -0.130438 23 1 0 -4.452941 -1.576929 1.679213 24 1 0 -3.901932 0.774329 2.186095 25 1 0 -2.175474 1.939132 0.894960 26 8 0 -0.271499 0.345034 -2.312237 27 1 0 -0.977340 0.368020 -2.944037 28 1 0 -1.066988 1.993377 -1.408057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9497107 0.3372194 0.3162502 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.1440975744 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865526171 A.U. after 13 cycles Convg = 0.3819D-08 -V/T = 2.0012 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 0.000394043 0.000205416 0.000139844 2 6 -0.000108759 -0.000266453 -0.000188559 3 6 0.000220370 0.000205190 -0.000029215 4 6 -0.000468125 -0.000483738 0.000065080 5 6 0.000001750 -0.000018549 -0.000027768 6 6 0.000036636 -0.000014170 -0.000044045 7 6 -0.000088787 0.000059627 0.000035922 8 6 0.000195186 0.000127986 0.000035273 9 1 -0.000043027 -0.000021857 -0.000044002 10 1 0.000009218 -0.000030824 0.000026129 11 1 0.000023342 0.000013997 0.000018964 12 1 0.000006892 -0.000028944 0.000023743 13 1 0.000096201 0.000209825 -0.000061134 14 8 -0.000319662 0.000101675 -0.000037511 15 6 0.000242911 -0.000655605 0.000157309 16 6 -0.000513128 -0.000085972 -0.000119617 17 6 0.000084275 0.000291609 0.000148108 18 6 0.000324589 -0.000179645 -0.000052950 19 6 -0.000302453 -0.000210993 -0.000156400 20 6 0.000047991 0.000280289 0.000361700 21 1 -0.000211454 -0.000106786 -0.000250166 22 1 -0.000000402 -0.000035037 0.000043420 23 1 -0.000024917 -0.000011761 0.000001090 24 1 -0.000027178 -0.000030866 -0.000021487 25 1 0.000168140 0.000145605 0.000035302 26 8 0.000264193 0.000640705 0.000293132 27 1 -0.000116955 -0.000044942 -0.000424735 28 1 0.000109110 -0.000055784 0.000072577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655605 RMS 0.000204710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000746941 RMS 0.000173104 Search for a local minimum. Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -5.17D-05 DEPred=-4.89D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.4970D+00 3.8793D-01 Trust test= 1.06D+00 RLast= 1.29D-01 DXMaxT set to 1.48D+00 ITU= 1 1 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 0 ITU= 0 Eigenvalues --- 0.00045 0.00183 0.00436 0.00771 0.01323 Eigenvalues --- 0.01445 0.01733 0.01762 0.01763 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01770 0.01780 0.01791 0.01827 0.01881 Eigenvalues --- 0.02000 0.02332 0.05330 0.05942 0.07227 Eigenvalues --- 0.08634 0.15908 0.15972 0.15995 0.16001 Eigenvalues --- 0.16002 0.16004 0.16012 0.16028 0.16056 Eigenvalues --- 0.16116 0.16985 0.19499 0.20131 0.21951 Eigenvalues --- 0.22006 0.22038 0.22208 0.23613 0.23815 Eigenvalues --- 0.24669 0.26371 0.27743 0.28785 0.31042 Eigenvalues --- 0.33271 0.34360 0.34595 0.34767 0.34805 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34831 Eigenvalues --- 0.34891 0.35397 0.36471 0.38083 0.38299 Eigenvalues --- 0.39137 0.40304 0.40757 0.41352 0.41695 Eigenvalues --- 0.41797 0.41828 0.41838 0.42509 0.43958 Eigenvalues --- 0.47917 0.75697 0.85500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.65382443D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26499 -0.44280 0.51529 -1.05768 0.72020 Iteration 1 RMS(Cart)= 0.07692367 RMS(Int)= 0.00163830 Iteration 2 RMS(Cart)= 0.00279100 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00001563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001563 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90346 -0.00023 0.00033 -0.00150 -0.00117 2.90229 R2 2.88201 0.00061 0.00066 0.00110 0.00176 2.88376 R3 2.64653 0.00015 0.00053 -0.00072 -0.00018 2.64635 R4 2.04776 -0.00013 0.00022 -0.00032 -0.00010 2.04766 R5 2.83192 -0.00001 -0.00117 -0.00076 -0.00193 2.82999 R6 2.26208 0.00030 0.00036 -0.00017 0.00019 2.26227 R7 2.62918 -0.00010 -0.00026 -0.00027 -0.00053 2.62865 R8 2.63635 0.00002 -0.00029 -0.00010 -0.00039 2.63596 R9 2.61907 0.00002 -0.00036 0.00015 -0.00021 2.61886 R10 2.02048 -0.00001 -0.00016 0.00038 0.00022 2.02070 R11 2.61476 0.00003 0.00015 0.00007 0.00022 2.61498 R12 2.03169 0.00002 -0.00003 -0.00004 -0.00007 2.03162 R13 2.62204 0.00008 -0.00004 0.00020 0.00016 2.62219 R14 2.03259 0.00002 -0.00002 0.00004 0.00002 2.03261 R15 2.60924 0.00001 0.00003 -0.00001 0.00002 2.60927 R16 2.03166 0.00001 0.00001 -0.00004 -0.00003 2.03162 R17 2.02667 0.00001 -0.00002 0.00013 0.00011 2.02678 R18 2.63006 0.00020 0.00001 0.00089 0.00090 2.63096 R19 2.62139 -0.00005 0.00010 -0.00077 -0.00066 2.62073 R20 2.61335 -0.00015 0.00002 -0.00050 -0.00048 2.61286 R21 2.03227 0.00005 0.00000 -0.00016 -0.00015 2.03212 R22 2.62116 0.00020 -0.00007 0.00046 0.00039 2.62155 R23 2.03199 0.00003 -0.00003 0.00008 0.00005 2.03205 R24 2.61391 -0.00022 -0.00028 -0.00030 -0.00059 2.61333 R25 2.03197 0.00002 -0.00002 0.00001 -0.00001 2.03196 R26 2.62178 0.00028 0.00014 0.00040 0.00054 2.62231 R27 2.03238 0.00002 0.00006 -0.00002 0.00004 2.03242 R28 2.02903 -0.00019 -0.00023 -0.00002 -0.00025 2.02878 R29 1.79067 0.00042 0.00001 -0.00014 -0.00013 1.79054 A1 1.93239 -0.00063 0.00393 0.00007 0.00398 1.93637 A2 1.92808 0.00019 -0.00308 -0.00016 -0.00319 1.92489 A3 1.80794 0.00003 -0.00231 0.00091 -0.00134 1.80659 A4 1.97589 0.00064 0.00232 0.00006 0.00234 1.97823 A5 1.89414 0.00004 -0.00043 -0.00146 -0.00189 1.89225 A6 1.91764 -0.00033 -0.00094 0.00063 -0.00025 1.91740 A7 2.15284 -0.00016 -0.00100 -0.00231 -0.00334 2.14950 A8 2.02848 -0.00004 0.00097 0.00096 0.00190 2.03038 A9 2.10087 0.00021 0.00034 0.00152 0.00184 2.10271 A10 2.16963 -0.00023 -0.00129 -0.00225 -0.00352 2.16611 A11 2.03598 0.00017 0.00103 0.00165 0.00270 2.03868 A12 2.07752 0.00006 0.00016 0.00052 0.00069 2.07822 A13 2.09823 0.00000 0.00025 -0.00017 0.00008 2.09831 A14 2.10127 -0.00006 0.00014 0.00042 0.00056 2.10183 A15 2.08364 0.00006 -0.00041 -0.00023 -0.00064 2.08301 A16 2.09880 -0.00002 -0.00035 -0.00027 -0.00062 2.09818 A17 2.08779 0.00003 0.00020 0.00031 0.00051 2.08830 A18 2.09659 -0.00001 0.00015 -0.00005 0.00011 2.09670 A19 2.09367 0.00002 0.00014 0.00033 0.00048 2.09415 A20 2.09461 -0.00001 -0.00014 -0.00011 -0.00025 2.09437 A21 2.09490 -0.00002 -0.00001 -0.00022 -0.00023 2.09467 A22 2.09203 -0.00005 0.00000 -0.00019 -0.00018 2.09185 A23 2.09784 -0.00001 0.00010 -0.00022 -0.00012 2.09772 A24 2.09331 0.00006 -0.00011 0.00041 0.00030 2.09362 A25 2.10612 -0.00001 -0.00023 -0.00024 -0.00047 2.10565 A26 2.07384 -0.00005 0.00002 -0.00019 -0.00016 2.07368 A27 2.10322 0.00006 0.00020 0.00043 0.00063 2.10386 A28 2.08321 -0.00069 -0.00118 0.00005 -0.00114 2.08207 A29 2.12282 0.00075 0.00185 -0.00039 0.00145 2.12428 A30 2.07711 -0.00006 -0.00075 0.00035 -0.00039 2.07672 A31 2.10383 0.00003 0.00024 -0.00024 0.00001 2.10384 A32 2.08826 -0.00024 0.00031 -0.00066 -0.00035 2.08791 A33 2.09108 0.00021 -0.00057 0.00092 0.00035 2.09143 A34 2.09739 0.00002 0.00038 -0.00006 0.00033 2.09772 A35 2.08925 0.00002 -0.00053 0.00030 -0.00023 2.08902 A36 2.09653 -0.00005 0.00014 -0.00023 -0.00010 2.09644 A37 2.08697 0.00000 -0.00053 0.00012 -0.00040 2.08657 A38 2.09789 -0.00002 0.00047 -0.00035 0.00012 2.09801 A39 2.09833 0.00002 0.00006 0.00022 0.00028 2.09861 A40 2.09923 0.00000 0.00016 0.00005 0.00022 2.09945 A41 2.09606 -0.00002 -0.00012 0.00022 0.00009 2.09615 A42 2.08790 0.00002 -0.00004 -0.00027 -0.00031 2.08759 A43 2.10183 0.00001 0.00044 -0.00021 0.00024 2.10207 A44 2.09244 0.00014 0.00025 0.00019 0.00045 2.09289 A45 2.08891 -0.00015 -0.00070 0.00000 -0.00069 2.08822 A46 1.90435 -0.00024 0.00125 -0.00118 0.00007 1.90442 D1 1.46162 0.00008 0.00242 0.00768 0.01012 1.47174 D2 -1.63190 0.00014 -0.00460 0.00368 -0.00090 -1.63279 D3 -0.74141 -0.00042 -0.00111 0.00767 0.00651 -0.73491 D4 2.44826 -0.00036 -0.00814 0.00367 -0.00451 2.44375 D5 -2.79417 -0.00014 0.00247 0.00651 0.00901 -2.78516 D6 0.39550 -0.00008 -0.00455 0.00251 -0.00201 0.39349 D7 1.18367 -0.00023 -0.04384 -0.00559 -0.04942 1.13425 D8 -1.96754 -0.00024 -0.05156 -0.00465 -0.05619 -2.02373 D9 -2.92341 0.00001 -0.04301 -0.00570 -0.04874 -2.97215 D10 0.20857 0.00000 -0.05073 -0.00477 -0.05551 0.15306 D11 -0.78954 0.00005 -0.04296 -0.00590 -0.04886 -0.83840 D12 2.34244 0.00004 -0.05068 -0.00497 -0.05563 2.28680 D13 -2.87040 -0.00005 0.03713 0.00700 0.04416 -2.82624 D14 1.23434 0.00015 0.03265 0.00699 0.03963 1.27397 D15 -0.88637 -0.00011 0.03229 0.00836 0.04064 -0.84574 D16 0.03582 -0.00023 -0.06537 -0.03483 -0.10021 -0.06439 D17 -3.09407 -0.00012 -0.06394 -0.02718 -0.09113 3.09799 D18 3.12742 -0.00030 -0.05808 -0.03069 -0.08876 3.03867 D19 -0.00247 -0.00019 -0.05665 -0.02304 -0.07968 -0.08214 D20 -3.12604 0.00007 0.00347 0.00564 0.00912 -3.11692 D21 0.02585 0.00018 0.00476 0.00338 0.00814 0.03399 D22 0.00359 -0.00004 0.00203 -0.00217 -0.00014 0.00345 D23 -3.12771 0.00007 0.00332 -0.00444 -0.00112 -3.12883 D24 3.12973 -0.00008 -0.00341 -0.00130 -0.00471 3.12503 D25 -0.01101 -0.00005 -0.00017 -0.00490 -0.00506 -0.01608 D26 -0.00080 0.00003 -0.00202 0.00595 0.00393 0.00312 D27 -3.14155 0.00006 0.00122 0.00234 0.00357 -3.13798 D28 -0.00372 0.00002 -0.00090 -0.00230 -0.00320 -0.00692 D29 3.14129 0.00003 -0.00125 -0.00093 -0.00218 3.13912 D30 3.12769 -0.00008 -0.00218 -0.00005 -0.00223 3.12546 D31 -0.01049 -0.00008 -0.00252 0.00131 -0.00121 -0.01169 D32 0.00101 0.00001 -0.00027 0.00307 0.00281 0.00381 D33 -3.13988 0.00000 0.00073 0.00169 0.00242 -3.13746 D34 3.13916 0.00000 0.00008 0.00170 0.00178 3.14094 D35 -0.00172 0.00000 0.00108 0.00031 0.00139 -0.00033 D36 0.00178 -0.00002 0.00028 0.00068 0.00096 0.00274 D37 -3.14102 -0.00003 0.00028 -0.00080 -0.00051 -3.14153 D38 -3.14052 -0.00002 -0.00072 0.00206 0.00134 -3.13917 D39 -0.00013 -0.00002 -0.00072 0.00059 -0.00013 -0.00026 D40 -0.00187 0.00000 0.00088 -0.00522 -0.00434 -0.00622 D41 3.13886 -0.00003 -0.00243 -0.00156 -0.00398 3.13488 D42 3.14092 0.00001 0.00087 -0.00375 -0.00288 3.13804 D43 -0.00153 -0.00002 -0.00244 -0.00008 -0.00251 -0.00405 D44 3.13296 0.00005 -0.00185 -0.00303 -0.00492 3.12804 D45 -0.01387 -0.00001 -0.00614 0.00255 -0.00365 -0.01752 D46 0.00073 0.00005 0.00558 -0.00393 0.00166 0.00239 D47 3.13708 -0.00001 0.00129 0.00164 0.00293 3.14002 D48 -3.13008 0.00001 0.00678 -0.00264 0.00410 -3.12598 D49 0.01431 -0.00012 0.00140 0.00288 0.00426 0.01857 D50 0.00193 0.00000 -0.00094 -0.00171 -0.00266 -0.00073 D51 -3.13686 -0.00012 -0.00632 0.00381 -0.00250 -3.13937 D52 -0.00283 -0.00005 -0.00666 0.00731 0.00065 -0.00218 D53 3.14133 -0.00002 -0.00246 0.00220 -0.00027 3.14106 D54 -3.13917 0.00000 -0.00233 0.00173 -0.00062 -3.13979 D55 0.00498 0.00003 0.00186 -0.00338 -0.00154 0.00344 D56 0.00224 0.00001 0.00301 -0.00498 -0.00197 0.00027 D57 -3.13884 0.00002 0.00319 -0.00395 -0.00075 -3.13959 D58 3.14126 -0.00002 -0.00119 0.00016 -0.00105 3.14021 D59 0.00019 0.00000 -0.00102 0.00119 0.00017 0.00035 D60 0.00042 0.00004 0.00161 -0.00064 0.00097 0.00139 D61 3.14111 0.00001 0.00124 -0.00027 0.00097 -3.14111 D62 3.14149 0.00002 0.00143 -0.00168 -0.00024 3.14125 D63 -0.00100 0.00000 0.00107 -0.00131 -0.00024 -0.00125 D64 -0.00252 -0.00004 -0.00263 0.00400 0.00136 -0.00116 D65 3.13628 0.00008 0.00272 -0.00150 0.00121 3.13749 D66 3.13997 -0.00001 -0.00227 0.00363 0.00136 3.14133 D67 -0.00441 0.00011 0.00308 -0.00187 0.00121 -0.00321 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.268740 0.001800 NO RMS Displacement 0.077360 0.001200 NO Predicted change in Energy=-8.511224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423617 0.109806 -0.538308 2 6 0 0.307101 0.641927 0.897668 3 6 0 1.225097 0.221923 2.003825 4 6 0 2.221834 -0.738798 1.867911 5 6 0 3.007846 -1.087160 2.954825 6 6 0 2.811758 -0.475643 4.180577 7 6 0 1.822429 0.486520 4.325212 8 6 0 1.033483 0.828930 3.245012 9 1 0 0.261583 1.566690 3.345966 10 1 0 1.667273 0.963751 5.275998 11 1 0 3.426369 -0.745981 5.020883 12 1 0 3.774074 -1.832491 2.839973 13 1 0 2.395175 -1.209423 0.923511 14 8 0 -0.596005 1.397921 1.112188 15 6 0 -0.302555 -1.224170 -0.686372 16 6 0 -1.685287 -1.268104 -0.529950 17 6 0 -2.371200 -2.459931 -0.674322 18 6 0 -1.685814 -3.626683 -0.980005 19 6 0 -0.312564 -3.589340 -1.138879 20 6 0 0.376720 -2.393935 -0.992196 21 1 0 1.443239 -2.377491 -1.114075 22 1 0 0.227598 -4.488533 -1.376373 23 1 0 -2.219186 -4.553337 -1.094154 24 1 0 -3.439149 -2.478302 -0.550048 25 1 0 -2.222190 -0.367455 -0.291315 26 8 0 1.767392 0.056444 -0.928833 27 1 0 1.813996 0.001555 -1.873607 28 1 0 -0.101554 0.852667 -1.126945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535824 0.000000 3 C 2.667842 1.497566 0.000000 4 C 3.121474 2.552249 1.391022 0.000000 5 C 4.506989 3.809943 2.407550 1.385841 0.000000 6 C 5.321076 4.277822 2.782507 2.401184 1.383789 7 C 5.074684 3.750791 2.411567 2.774754 2.399926 8 C 3.899049 2.464270 1.394890 2.401324 2.766536 9 H 4.151669 2.617522 2.130282 3.367864 3.838994 10 H 6.006834 4.596021 3.384220 3.849840 3.375087 11 H 6.376009 5.353225 3.858118 3.375232 2.135453 12 H 5.139150 4.681367 3.378912 2.133195 1.075088 13 H 2.786453 2.790738 2.141241 1.069311 2.125218 14 O 2.328735 1.197141 2.344014 3.616200 4.749599 15 C 1.526021 2.522535 3.414976 3.623877 4.922991 16 C 2.519163 3.107398 4.136488 4.614704 5.848239 17 C 3.799085 4.389302 5.224764 5.524600 6.632446 18 C 4.313484 5.071331 5.673483 5.632070 6.630423 19 C 3.819205 4.736574 5.173656 4.856907 5.834762 20 C 2.544982 3.576715 4.066767 3.784724 4.920311 21 H 2.749143 3.801948 4.065199 3.490525 4.546306 22 H 4.678194 5.612415 5.882953 5.344424 6.169149 23 H 5.388717 6.110667 6.653094 6.561036 7.465285 24 H 4.649667 5.085873 5.963948 6.396806 7.468813 25 H 2.699830 2.971506 4.183159 4.954746 6.197474 26 O 1.400388 2.410673 2.986963 2.942908 4.234307 27 H 1.930775 3.218815 3.928083 3.835806 5.091594 28 H 1.083577 2.076166 3.458259 4.110967 5.485631 6 7 8 9 10 6 C 0.000000 7 C 1.387605 0.000000 8 C 2.395716 1.380766 0.000000 9 H 3.372105 2.135868 1.072526 0.000000 10 H 2.140478 1.075089 2.131847 2.462625 0.000000 11 H 1.075613 2.139074 3.370455 4.262589 2.466309 12 H 2.136424 3.375303 3.841622 4.914067 4.265184 13 H 3.364588 3.843934 3.376159 4.257617 4.919011 14 O 4.953595 4.123470 2.743706 2.398688 4.759018 15 C 5.826357 5.705961 4.632062 4.936284 6.649592 16 C 6.560524 6.241424 5.102901 5.181611 7.066107 17 C 7.373635 7.159849 6.145702 6.269604 7.964745 18 C 7.535835 7.574400 6.715492 7.034025 8.452979 19 C 6.910363 7.143327 6.368002 6.857706 8.111784 20 C 6.030492 6.217871 5.363966 5.875326 7.227021 21 H 5.789924 6.158912 5.426848 6.069996 7.214369 22 H 7.325358 7.733221 7.090985 7.679021 8.720900 23 H 8.352292 8.432339 7.640485 7.957614 9.280176 24 H 8.090940 7.761607 6.733848 6.725795 8.477387 25 H 6.734253 6.196817 4.953418 4.810391 6.920622 26 O 5.242126 5.271905 4.307707 4.777260 6.271615 27 H 6.154380 6.217766 5.243473 5.666002 7.215552 28 H 6.198514 5.793254 4.516954 4.544076 6.643701 11 12 13 14 15 11 H 0.000000 12 H 2.461254 0.000000 13 H 4.250482 2.441803 0.000000 14 O 6.004474 5.702491 3.972530 0.000000 15 C 6.834200 5.424396 3.141606 3.193163 0.000000 16 C 7.563953 6.440461 4.331993 3.315244 1.392245 17 C 8.305708 7.106922 5.180267 4.607163 2.409676 18 C 8.393064 6.900851 5.110870 5.550819 2.787776 19 C 7.746417 5.968115 4.153229 5.479089 2.408089 20 C 6.940694 5.151966 3.024428 4.444412 1.386828 21 H 6.650740 4.622155 2.534230 4.834098 2.135621 22 H 8.072405 6.116341 4.554165 6.443725 3.378347 23 H 9.152154 7.668085 6.045251 6.551346 3.863044 24 H 9.009526 7.996244 6.149860 5.086414 3.380777 25 H 7.763308 6.921451 4.848172 2.780441 2.138932 26 O 6.228580 4.668913 2.329745 3.398672 2.446107 27 H 7.119870 5.424340 3.102919 4.083248 2.718771 28 H 7.266202 6.161737 3.832785 2.357010 2.132547 16 17 18 19 20 16 C 0.000000 17 C 1.382668 0.000000 18 C 2.401134 1.387265 0.000000 19 C 2.764652 2.393608 1.382914 0.000000 20 C 2.394377 2.767031 2.402887 1.387668 0.000000 21 H 3.370404 3.840589 3.371859 2.133551 1.073586 22 H 3.840147 3.370734 2.135659 1.075512 2.134753 23 H 3.375816 2.140494 1.075269 2.136936 3.378186 24 H 2.130966 1.075313 2.139585 3.369965 3.842327 25 H 1.075351 2.132453 3.374101 3.839998 3.369301 26 O 3.719479 4.850243 5.049027 4.202627 2.818215 27 H 3.957579 5.001305 5.119697 4.237524 2.929337 28 H 2.713353 4.040973 4.753530 4.447032 3.284406 21 22 23 24 25 21 H 0.000000 22 H 2.450119 0.000000 23 H 4.260054 2.463858 0.000000 24 H 4.915893 4.262496 2.467819 0.000000 25 H 4.260581 4.915496 4.262179 2.450227 0.000000 26 O 2.462403 4.819551 6.096738 5.803144 4.062374 27 H 2.524719 4.787984 6.133607 5.957939 4.350932 28 H 3.580569 5.357142 5.806059 4.750548 2.585357 26 27 28 26 O 0.000000 27 H 0.947514 0.000000 28 H 2.041121 2.225135 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660618 1.017696 -1.141108 2 6 0 0.554371 1.332130 -0.255845 3 6 0 1.664866 0.357256 -0.012692 4 6 0 1.677857 -0.946876 -0.496442 5 6 0 2.735404 -1.791231 -0.197758 6 6 0 3.789489 -1.339992 0.576944 7 6 0 3.787405 -0.039588 1.061086 8 6 0 2.730611 0.800266 0.770665 9 1 0 2.714708 1.805495 1.144259 10 1 0 4.604666 0.314436 1.663222 11 1 0 4.610329 -1.997153 0.803448 12 1 0 2.734892 -2.798116 -0.574581 13 1 0 0.877758 -1.305376 -1.108606 14 8 0 0.559511 2.403778 0.277719 15 6 0 -1.732147 0.271080 -0.351721 16 6 0 -2.370628 0.913189 0.705815 17 6 0 -3.356467 0.266614 1.428195 18 6 0 -3.721629 -1.031649 1.103116 19 6 0 -3.092821 -1.674222 0.052330 20 6 0 -2.101959 -1.026629 -0.671851 21 1 0 -1.617950 -1.536570 -1.483198 22 1 0 -3.369298 -2.680563 -0.207603 23 1 0 -4.489546 -1.534069 1.663545 24 1 0 -3.840327 0.775310 2.242693 25 1 0 -2.090961 1.918960 0.963868 26 8 0 -0.255523 0.344733 -2.300464 27 1 0 -0.942814 0.404297 -2.949975 28 1 0 -1.045770 1.996995 -1.399510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9594188 0.3362697 0.3140954 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.0160118506 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865595870 A.U. after 13 cycles Convg = 0.7731D-08 -V/T = 2.0012 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 0.000150077 -0.000010313 0.000037635 2 6 -0.000115099 -0.000004283 -0.000312088 3 6 0.000127411 -0.000043493 0.000199469 4 6 -0.000214662 0.000004887 -0.000028687 5 6 0.000026035 0.000030012 -0.000105782 6 6 -0.000039561 -0.000000785 0.000002318 7 6 -0.000017959 -0.000032890 0.000058967 8 6 0.000103006 0.000105732 -0.000136333 9 1 -0.000056088 0.000007103 0.000000926 10 1 0.000011919 -0.000008597 0.000022829 11 1 0.000010430 0.000005357 0.000006927 12 1 0.000002291 -0.000030246 0.000016500 13 1 -0.000021173 0.000039561 -0.000251431 14 8 -0.000164948 0.000132204 0.000224794 15 6 0.000097576 -0.000345576 0.000026000 16 6 -0.000336396 -0.000038552 -0.000197028 17 6 0.000057116 0.000198150 0.000243343 18 6 0.000242238 -0.000117715 -0.000155849 19 6 -0.000232703 -0.000218500 -0.000118505 20 6 0.000042499 0.000202491 0.000368619 21 1 -0.000019166 -0.000012734 -0.000198939 22 1 -0.000004454 -0.000029735 0.000012599 23 1 -0.000019375 -0.000015539 0.000020280 24 1 -0.000012302 -0.000035001 -0.000019573 25 1 0.000099130 0.000096503 0.000045495 26 8 0.000213368 0.000183551 0.000544993 27 1 0.000016411 -0.000080669 -0.000311716 28 1 0.000054379 0.000019077 0.000004236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544993 RMS 0.000145973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001063611 RMS 0.000164451 Search for a local minimum. Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -6.97D-05 DEPred=-8.51D-05 R= 8.19D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.4970D+00 7.0395D-01 Trust test= 8.19D-01 RLast= 2.35D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 1 ITU= 0 0 Eigenvalues --- 0.00083 0.00170 0.00435 0.00811 0.01348 Eigenvalues --- 0.01412 0.01719 0.01762 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01771 0.01781 0.01791 0.01826 0.01867 Eigenvalues --- 0.01983 0.02391 0.05323 0.05974 0.07219 Eigenvalues --- 0.08558 0.15944 0.15956 0.15984 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16018 0.16057 Eigenvalues --- 0.16117 0.16951 0.19691 0.20060 0.21960 Eigenvalues --- 0.22001 0.22038 0.22184 0.23610 0.23657 Eigenvalues --- 0.24686 0.26304 0.27858 0.28941 0.30699 Eigenvalues --- 0.33614 0.34376 0.34556 0.34754 0.34803 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34828 Eigenvalues --- 0.34933 0.35296 0.36504 0.38079 0.38285 Eigenvalues --- 0.39034 0.40363 0.40777 0.41339 0.41684 Eigenvalues --- 0.41773 0.41830 0.41861 0.42406 0.44079 Eigenvalues --- 0.47764 0.76397 0.82132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.98410504D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15647 0.25031 -0.47110 0.05897 0.00534 Iteration 1 RMS(Cart)= 0.04865906 RMS(Int)= 0.00061018 Iteration 2 RMS(Cart)= 0.00102015 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90229 -0.00018 -0.00040 0.00003 -0.00036 2.90192 R2 2.88376 0.00031 0.00060 0.00098 0.00158 2.88535 R3 2.64635 0.00015 -0.00018 -0.00014 -0.00032 2.64603 R4 2.04766 -0.00002 0.00000 0.00028 0.00028 2.04795 R5 2.82999 -0.00022 -0.00087 -0.00049 -0.00136 2.82862 R6 2.26227 0.00025 0.00004 0.00048 0.00051 2.26278 R7 2.62865 -0.00024 -0.00025 -0.00021 -0.00045 2.62820 R8 2.63596 -0.00009 -0.00021 -0.00022 -0.00043 2.63553 R9 2.61886 -0.00006 -0.00016 -0.00001 -0.00017 2.61869 R10 2.02070 0.00020 0.00000 0.00025 0.00026 2.02096 R11 2.61498 0.00009 0.00009 0.00025 0.00033 2.61531 R12 2.03162 0.00002 -0.00004 0.00004 0.00001 2.03163 R13 2.62219 0.00007 0.00001 0.00008 0.00009 2.62229 R14 2.03261 0.00001 -0.00001 0.00004 0.00003 2.03265 R15 2.60927 0.00007 -0.00001 0.00025 0.00024 2.60951 R16 2.03162 0.00001 -0.00002 0.00005 0.00003 2.03166 R17 2.02678 0.00005 0.00002 0.00021 0.00024 2.02702 R18 2.63096 0.00011 0.00020 0.00055 0.00075 2.63171 R19 2.62073 -0.00001 -0.00019 -0.00023 -0.00043 2.62030 R20 2.61286 -0.00007 -0.00019 -0.00019 -0.00039 2.61248 R21 2.03212 0.00004 -0.00001 -0.00004 -0.00006 2.03206 R22 2.62155 0.00019 0.00010 0.00058 0.00068 2.62223 R23 2.03205 0.00001 0.00000 0.00004 0.00004 2.03208 R24 2.61333 -0.00015 -0.00026 -0.00043 -0.00069 2.61264 R25 2.03196 0.00002 -0.00001 0.00006 0.00005 2.03201 R26 2.62231 0.00025 0.00020 0.00072 0.00092 2.62323 R27 2.03242 0.00002 0.00001 0.00008 0.00009 2.03251 R28 2.02878 0.00000 -0.00021 0.00015 -0.00006 2.02872 R29 1.79054 0.00032 -0.00009 0.00072 0.00063 1.79117 A1 1.93637 -0.00008 0.00183 0.00067 0.00250 1.93887 A2 1.92489 -0.00027 -0.00158 -0.00147 -0.00305 1.92184 A3 1.80659 0.00009 -0.00088 0.00106 0.00019 1.80678 A4 1.97823 0.00024 0.00153 -0.00076 0.00077 1.97901 A5 1.89225 0.00000 -0.00074 0.00081 0.00006 1.89231 A6 1.91740 0.00002 -0.00040 -0.00010 -0.00050 1.91689 A7 2.14950 -0.00106 -0.00125 -0.00236 -0.00362 2.14588 A8 2.03038 0.00073 0.00081 0.00229 0.00309 2.03347 A9 2.10271 0.00033 0.00060 0.00010 0.00068 2.10339 A10 2.16611 -0.00075 -0.00125 -0.00174 -0.00300 2.16312 A11 2.03868 0.00049 0.00095 0.00110 0.00203 2.04071 A12 2.07822 0.00025 0.00026 0.00065 0.00091 2.07912 A13 2.09831 -0.00005 0.00006 -0.00021 -0.00014 2.09817 A14 2.10183 -0.00012 0.00018 -0.00013 0.00005 2.10188 A15 2.08301 0.00016 -0.00025 0.00036 0.00011 2.08311 A16 2.09818 -0.00006 -0.00025 -0.00020 -0.00045 2.09773 A17 2.08830 0.00004 0.00019 0.00022 0.00041 2.08871 A18 2.09670 0.00002 0.00006 -0.00001 0.00005 2.09675 A19 2.09415 0.00005 0.00016 0.00024 0.00040 2.09455 A20 2.09437 -0.00002 -0.00009 -0.00009 -0.00018 2.09419 A21 2.09467 -0.00003 -0.00007 -0.00016 -0.00022 2.09445 A22 2.09185 -0.00004 -0.00004 -0.00008 -0.00012 2.09172 A23 2.09772 0.00000 -0.00001 -0.00009 -0.00010 2.09762 A24 2.09362 0.00004 0.00005 0.00016 0.00022 2.09383 A25 2.10565 -0.00015 -0.00020 -0.00040 -0.00060 2.10505 A26 2.07368 0.00006 -0.00002 0.00023 0.00021 2.07390 A27 2.10386 0.00009 0.00022 0.00017 0.00039 2.10424 A28 2.08207 -0.00022 -0.00083 -0.00024 -0.00108 2.08100 A29 2.12428 0.00022 0.00107 0.00013 0.00119 2.12547 A30 2.07672 0.00001 -0.00025 0.00008 -0.00017 2.07655 A31 2.10384 -0.00003 0.00006 -0.00030 -0.00024 2.10360 A32 2.08791 -0.00012 -0.00010 -0.00026 -0.00036 2.08755 A33 2.09143 0.00015 0.00004 0.00055 0.00058 2.09201 A34 2.09772 0.00004 0.00019 0.00029 0.00047 2.09819 A35 2.08902 0.00002 -0.00020 0.00001 -0.00019 2.08883 A36 2.09644 -0.00006 0.00001 -0.00030 -0.00029 2.09615 A37 2.08657 0.00002 -0.00025 -0.00007 -0.00031 2.08625 A38 2.09801 -0.00002 0.00013 -0.00004 0.00009 2.09810 A39 2.09861 0.00000 0.00012 0.00011 0.00023 2.09883 A40 2.09945 -0.00004 0.00011 -0.00009 0.00002 2.09946 A41 2.09615 0.00000 0.00000 0.00003 0.00002 2.09617 A42 2.08759 0.00004 -0.00011 0.00007 -0.00004 2.08754 A43 2.10207 0.00001 0.00013 0.00008 0.00022 2.10228 A44 2.09289 0.00005 0.00017 -0.00006 0.00011 2.09300 A45 2.08822 -0.00006 -0.00030 -0.00002 -0.00032 2.08791 A46 1.90442 0.00000 0.00015 0.00073 0.00087 1.90529 D1 1.47174 0.00002 0.00256 0.00339 0.00596 1.47769 D2 -1.63279 0.00004 -0.00151 0.00242 0.00091 -1.63189 D3 -0.73491 -0.00003 0.00039 0.00499 0.00538 -0.72953 D4 2.44375 -0.00001 -0.00368 0.00401 0.00033 2.44407 D5 -2.78516 0.00003 0.00206 0.00521 0.00727 -2.77789 D6 0.39349 0.00004 -0.00201 0.00423 0.00222 0.39571 D7 1.13425 0.00005 -0.03003 -0.01202 -0.04205 1.09220 D8 -2.02373 0.00006 -0.03105 -0.01433 -0.04538 -2.06912 D9 -2.97215 -0.00019 -0.02952 -0.01403 -0.04354 -3.01569 D10 0.15306 -0.00018 -0.03054 -0.01634 -0.04688 0.10618 D11 -0.83840 -0.00001 -0.02954 -0.01409 -0.04362 -0.88202 D12 2.28680 0.00000 -0.03056 -0.01639 -0.04696 2.23985 D13 -2.82624 -0.00007 0.02189 0.00389 0.02578 -2.80046 D14 1.27397 0.00007 0.01955 0.00474 0.02428 1.29825 D15 -0.84574 -0.00010 0.01974 0.00429 0.02403 -0.82170 D16 -0.06439 -0.00001 -0.04032 -0.01409 -0.05440 -0.11879 D17 3.09799 -0.00001 -0.03654 -0.01473 -0.05127 3.04672 D18 3.03867 -0.00001 -0.03608 -0.01303 -0.04911 2.98955 D19 -0.08214 -0.00002 -0.03230 -0.01367 -0.04598 -0.12812 D20 -3.11692 0.00000 0.00313 0.00092 0.00404 -3.11289 D21 0.03399 0.00003 0.00358 -0.00157 0.00200 0.03599 D22 0.00345 0.00001 -0.00073 0.00158 0.00085 0.00430 D23 -3.12883 0.00004 -0.00028 -0.00091 -0.00119 -3.13002 D24 3.12503 -0.00004 -0.00194 -0.00108 -0.00303 3.12199 D25 -0.01608 0.00001 -0.00194 0.00060 -0.00135 -0.01743 D26 0.00312 -0.00003 0.00165 -0.00166 -0.00001 0.00311 D27 -3.13798 0.00001 0.00165 0.00002 0.00167 -3.13631 D28 -0.00692 0.00002 -0.00052 -0.00047 -0.00099 -0.00791 D29 3.13912 0.00000 -0.00025 -0.00195 -0.00220 3.13692 D30 3.12546 -0.00002 -0.00096 0.00199 0.00103 3.12648 D31 -0.01169 -0.00004 -0.00069 0.00051 -0.00018 -0.01188 D32 0.00381 -0.00002 0.00088 -0.00059 0.00029 0.00410 D33 -3.13746 -0.00001 0.00067 -0.00020 0.00048 -3.13698 D34 3.14094 0.00000 0.00061 0.00090 0.00150 -3.14075 D35 -0.00033 0.00001 0.00040 0.00129 0.00169 0.00136 D36 0.00274 0.00000 0.00004 0.00052 0.00055 0.00329 D37 -3.14153 0.00000 -0.00033 0.00060 0.00027 -3.14127 D38 -3.13917 -0.00001 0.00024 0.00012 0.00036 -3.13881 D39 -0.00026 -0.00001 -0.00012 0.00020 0.00007 -0.00018 D40 -0.00622 0.00003 -0.00131 0.00062 -0.00069 -0.00691 D41 3.13488 -0.00002 -0.00131 -0.00109 -0.00240 3.13247 D42 3.13804 0.00002 -0.00095 0.00054 -0.00040 3.13764 D43 -0.00405 -0.00002 -0.00095 -0.00117 -0.00212 -0.00616 D44 3.12804 0.00005 -0.00119 0.00044 -0.00075 3.12729 D45 -0.01752 -0.00002 -0.00087 -0.00259 -0.00345 -0.02097 D46 0.00239 0.00005 -0.00021 0.00268 0.00247 0.00487 D47 3.14002 -0.00002 0.00012 -0.00035 -0.00023 3.13979 D48 -3.12598 0.00002 0.00101 0.00291 0.00392 -3.12206 D49 0.01857 -0.00010 0.00055 -0.00065 -0.00010 0.01847 D50 -0.00073 0.00002 -0.00002 0.00060 0.00059 -0.00014 D51 -3.13937 -0.00010 -0.00048 -0.00295 -0.00343 3.14039 D52 -0.00218 -0.00008 0.00034 -0.00419 -0.00384 -0.00602 D53 3.14106 -0.00003 0.00007 -0.00171 -0.00164 3.13942 D54 -3.13979 -0.00001 0.00002 -0.00115 -0.00113 -3.14093 D55 0.00344 0.00004 -0.00025 0.00132 0.00107 0.00451 D56 0.00027 0.00005 -0.00025 0.00236 0.00210 0.00237 D57 -3.13959 0.00003 -0.00016 0.00143 0.00128 -3.13831 D58 3.14021 0.00000 0.00002 -0.00012 -0.00010 3.14011 D59 0.00035 -0.00002 0.00012 -0.00105 -0.00093 -0.00058 D60 0.00139 0.00002 0.00003 0.00092 0.00095 0.00234 D61 -3.14111 0.00000 0.00028 -0.00020 0.00007 -3.14103 D62 3.14125 0.00004 -0.00007 0.00185 0.00178 -3.14016 D63 -0.00125 0.00002 0.00018 0.00072 0.00090 -0.00035 D64 -0.00116 -0.00006 0.00010 -0.00241 -0.00230 -0.00346 D65 3.13749 0.00006 0.00056 0.00114 0.00170 3.13919 D66 3.14133 -0.00004 -0.00014 -0.00129 -0.00143 3.13990 D67 -0.00321 0.00008 0.00032 0.00226 0.00258 -0.00063 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.186674 0.001800 NO RMS Displacement 0.048755 0.001200 NO Predicted change in Energy=-1.380191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425100 0.106359 -0.531089 2 6 0 0.296119 0.638650 0.903552 3 6 0 1.213659 0.224292 2.011238 4 6 0 2.175568 -0.772939 1.890655 5 6 0 2.962232 -1.118242 2.977960 6 6 0 2.801787 -0.466210 4.188113 7 6 0 1.847743 0.533199 4.316832 8 6 0 1.057332 0.872047 3.236416 9 1 0 0.310680 1.637010 3.325425 10 1 0 1.720907 1.041773 5.255511 11 1 0 3.417078 -0.733938 5.028779 12 1 0 3.700223 -1.893376 2.876193 13 1 0 2.320380 -1.275881 0.958026 14 8 0 -0.610458 1.391879 1.114652 15 6 0 -0.295524 -1.230581 -0.687905 16 6 0 -1.673386 -1.287394 -0.493690 17 6 0 -2.355336 -2.480351 -0.645356 18 6 0 -1.672435 -3.634871 -1.000654 19 6 0 -0.305135 -3.584156 -1.199061 20 6 0 0.381324 -2.387942 -1.041542 21 1 0 1.443357 -2.361155 -1.196103 22 1 0 0.233237 -4.473399 -1.475157 23 1 0 -2.203404 -4.562081 -1.121542 24 1 0 -3.419016 -2.509105 -0.490114 25 1 0 -2.208190 -0.396280 -0.217614 26 8 0 1.772885 0.058861 -0.907690 27 1 0 1.830835 0.026978 -1.853226 28 1 0 -0.096486 0.848210 -1.124443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535632 0.000000 3 C 2.664425 1.496844 0.000000 4 C 3.114827 2.549370 1.390784 0.000000 5 C 4.500012 3.807623 2.407167 1.385751 0.000000 6 C 5.314823 4.276380 2.781677 2.400946 1.383964 7 C 5.070349 3.750884 2.411067 2.774851 2.400399 8 C 3.896164 2.464990 1.394663 2.401563 2.767073 9 H 4.150745 2.619619 2.130312 3.368119 3.839644 10 H 6.003237 4.596963 3.383914 3.849954 3.375468 11 H 6.369471 5.351811 3.857307 3.375010 2.135517 12 H 5.131758 4.678717 3.378708 2.133362 1.075091 13 H 2.778513 2.786760 2.141170 1.069448 2.125314 14 O 2.330967 1.197413 2.344041 3.612556 4.747287 15 C 1.526859 2.525233 3.417553 3.600653 4.905523 16 C 2.519443 3.088832 4.110340 4.556777 5.793956 17 C 3.799336 4.376929 5.206757 5.465867 6.577256 18 C 4.314736 5.075844 5.682797 5.599772 6.606279 19 C 3.820907 4.755480 5.207403 4.858310 5.848412 20 C 2.546373 3.598737 4.103172 3.798069 4.942633 21 H 2.750948 3.837126 4.126056 3.547765 4.612441 22 H 4.679985 5.638728 5.931651 5.366073 6.207636 23 H 5.389991 6.115245 6.663333 6.527352 7.439741 24 H 4.649684 5.064869 5.932108 6.323109 7.394752 25 H 2.699098 2.932517 4.130611 4.878935 6.120962 26 O 1.400217 2.407819 2.976616 2.946995 4.230649 27 H 1.931434 3.213926 3.918408 3.843872 5.092341 28 H 1.083727 2.076251 3.455177 4.108671 5.482007 6 7 8 9 10 6 C 0.000000 7 C 1.387655 0.000000 8 C 2.395784 1.380893 0.000000 9 H 3.372443 2.136316 1.072651 0.000000 10 H 2.140479 1.075106 2.132107 2.463387 0.000000 11 H 1.075631 2.138999 3.370483 4.262923 2.466081 12 H 2.136615 3.375706 3.842161 4.914716 4.265436 13 H 3.364637 3.844182 3.376381 4.257746 4.919275 14 O 4.953995 4.127231 2.748387 2.407510 4.764929 15 C 5.826933 5.722928 4.653124 4.969646 6.674861 16 C 6.528460 6.233300 5.102323 5.203297 7.071036 17 C 7.349497 7.167333 6.160604 6.310896 7.990078 18 C 7.548667 7.618406 6.761413 7.102143 8.516182 19 C 6.956738 7.211974 6.433314 6.936193 8.195460 20 C 6.074618 6.276593 5.420834 5.939329 7.294539 21 H 5.867361 6.239652 5.499986 6.141050 7.299333 22 H 7.397813 7.824307 7.172994 7.771015 8.827919 23 H 8.367827 8.482310 7.691161 8.032737 9.352550 24 H 8.047212 7.752489 6.734754 6.757162 8.487623 25 H 6.671970 6.154326 4.919616 4.799177 6.889187 26 O 5.225087 5.246544 4.283329 4.748458 6.241302 27 H 6.138709 6.190812 5.216983 5.632184 7.181645 28 H 6.192813 5.786772 4.510982 4.537545 6.636580 11 12 13 14 15 11 H 0.000000 12 H 2.461320 0.000000 13 H 4.250586 2.442260 0.000000 14 O 6.005043 5.698938 3.966268 0.000000 15 C 6.834511 5.395191 3.090969 3.197764 0.000000 16 C 7.531056 6.371735 4.249445 3.300771 1.392642 17 C 8.280491 7.029627 5.087623 4.597434 2.409681 18 C 8.406701 6.850416 5.034266 5.556126 2.788244 19 C 7.795166 5.958971 4.107857 5.496128 2.408462 20 C 6.985723 5.158327 2.999148 4.463166 1.386602 21 H 6.729975 4.679301 2.566566 4.862408 2.135455 22 H 8.149944 6.132761 4.527766 6.466871 3.378642 23 H 9.169021 7.612929 5.965596 6.556499 3.863540 24 H 8.963346 7.899032 6.046372 5.067638 3.380820 25 H 7.699500 6.835370 4.760648 2.743209 2.139047 26 O 6.210762 4.673716 2.358427 3.398106 2.447301 27 H 7.103320 5.435970 3.136914 4.078132 2.731452 28 H 7.260198 6.159252 3.832712 2.360781 2.133438 16 17 18 19 20 16 C 0.000000 17 C 1.382464 0.000000 18 C 2.401596 1.387626 0.000000 19 C 2.764919 2.393387 1.382550 0.000000 20 C 2.394407 2.766734 2.403005 1.388153 0.000000 21 H 3.370524 3.840260 3.371752 2.133768 1.073555 22 H 3.840458 3.370685 2.135384 1.075558 2.135201 23 H 3.376195 2.140896 1.075295 2.136766 3.378476 24 H 2.130684 1.075333 2.139754 3.369658 3.842049 25 H 1.075321 2.132596 3.374708 3.840236 3.369148 26 O 3.722981 4.853724 5.051983 4.204122 2.818014 27 H 3.981894 5.026896 5.138961 4.246244 2.931168 28 H 2.728602 4.051080 4.753626 4.437902 3.272286 21 22 23 24 25 21 H 0.000000 22 H 2.450272 0.000000 23 H 4.260105 2.463763 0.000000 24 H 4.915585 4.262359 2.468020 0.000000 25 H 4.260513 4.915778 4.262746 2.450384 0.000000 26 O 2.459319 4.820157 6.099977 5.807293 4.065996 27 H 2.507016 4.790475 6.153853 5.987547 4.378138 28 H 3.560376 5.343336 5.806063 4.765831 2.613501 26 27 28 26 O 0.000000 27 H 0.947847 0.000000 28 H 2.040736 2.218133 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651786 1.017838 -1.136258 2 6 0 0.562059 1.329344 -0.248727 3 6 0 1.668483 0.349976 -0.009547 4 6 0 1.645193 -0.969941 -0.447220 5 6 0 2.698631 -1.820882 -0.153158 6 6 0 3.784801 -1.359723 0.569977 7 6 0 3.819103 -0.043155 1.007078 8 6 0 2.765895 0.803253 0.722103 9 1 0 2.776617 1.820742 1.061487 10 1 0 4.661602 0.318155 1.568775 11 1 0 4.602652 -2.021900 0.792744 12 1 0 2.669591 -2.840723 -0.492129 13 1 0 0.818991 -1.336552 -1.018801 14 8 0 0.573070 2.401322 0.284695 15 6 0 -1.731236 0.277089 -0.350524 16 6 0 -2.335362 0.906824 0.734795 17 6 0 -3.327499 0.267470 1.454584 18 6 0 -3.737274 -1.009169 1.097115 19 6 0 -3.144417 -1.638058 0.018011 20 6 0 -2.144215 -0.999093 -0.701911 21 1 0 -1.689593 -1.498187 -1.536623 22 1 0 -3.455335 -2.627354 -0.267383 23 1 0 -4.511083 -1.505189 1.655186 24 1 0 -3.783350 0.765644 2.291461 25 1 0 -2.021768 1.895880 1.017186 26 8 0 -0.242405 0.341272 -2.291799 27 1 0 -0.916320 0.419930 -2.953664 28 1 0 -1.031575 1.998159 -1.399308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9650331 0.3356843 0.3132662 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.0315663033 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865599795 A.U. after 13 cycles Convg = 0.4861D-08 -V/T = 2.0012 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 -0.000013824 -0.000069976 -0.000023553 2 6 -0.000491820 0.000155515 -0.000130891 3 6 0.000229112 0.000015130 0.000178677 4 6 -0.000003716 0.000095769 0.000000304 5 6 -0.000073865 -0.000015771 -0.000018132 6 6 -0.000010799 0.000038518 -0.000030839 7 6 0.000041764 -0.000007535 0.000002044 8 6 -0.000083897 -0.000080607 -0.000058073 9 1 0.000005143 0.000014727 0.000001055 10 1 0.000011540 -0.000007772 0.000002436 11 1 -0.000005943 -0.000002909 -0.000003064 12 1 0.000016572 0.000011708 0.000001822 13 1 -0.000050953 -0.000050369 -0.000296242 14 8 0.000296094 -0.000089804 -0.000011306 15 6 -0.000160501 0.000026925 0.000169855 16 6 -0.000149448 -0.000180187 0.000099808 17 6 -0.000027369 0.000116808 -0.000134901 18 6 0.000079158 0.000024376 0.000044009 19 6 0.000004339 -0.000054377 0.000028015 20 6 -0.000017858 0.000214156 -0.000106061 21 1 0.000112313 -0.000035630 0.000072538 22 1 0.000006487 0.000014929 0.000009794 23 1 -0.000015836 0.000015069 0.000009362 24 1 -0.000001775 -0.000039700 0.000009305 25 1 0.000017432 0.000009873 -0.000053595 26 8 0.000359701 -0.000025379 0.000000497 27 1 -0.000003533 -0.000030439 0.000197653 28 1 -0.000068520 -0.000063049 0.000039483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491820 RMS 0.000110604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001120141 RMS 0.000164843 Search for a local minimum. Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -3.93D-06 DEPred=-1.38D-05 R= 2.84D-01 Trust test= 2.84D-01 RLast= 1.56D-01 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 1 ITU= 1 0 0 Eigenvalues --- 0.00136 0.00204 0.00466 0.00791 0.01334 Eigenvalues --- 0.01429 0.01735 0.01762 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01771 0.01788 0.01793 0.01844 0.01857 Eigenvalues --- 0.01983 0.02471 0.05332 0.05947 0.07206 Eigenvalues --- 0.08613 0.15929 0.15964 0.15998 0.16000 Eigenvalues --- 0.16001 0.16007 0.16014 0.16026 0.16056 Eigenvalues --- 0.16125 0.16960 0.19721 0.20184 0.21984 Eigenvalues --- 0.21996 0.22039 0.22183 0.23578 0.23612 Eigenvalues --- 0.24755 0.26494 0.27966 0.28890 0.30557 Eigenvalues --- 0.33565 0.34378 0.34518 0.34755 0.34801 Eigenvalues --- 0.34812 0.34813 0.34813 0.34816 0.34827 Eigenvalues --- 0.34924 0.35265 0.36543 0.38082 0.38311 Eigenvalues --- 0.38960 0.40382 0.40859 0.41332 0.41653 Eigenvalues --- 0.41743 0.41834 0.41851 0.42467 0.44197 Eigenvalues --- 0.47806 0.75518 0.79015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.07541668D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67761 0.21909 -0.19682 0.29809 0.00203 Iteration 1 RMS(Cart)= 0.03626564 RMS(Int)= 0.00033511 Iteration 2 RMS(Cart)= 0.00055933 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90192 -0.00030 0.00031 -0.00050 -0.00019 2.90173 R2 2.88535 -0.00004 -0.00092 0.00046 -0.00047 2.88488 R3 2.64603 0.00029 0.00025 0.00029 0.00054 2.64657 R4 2.04795 -0.00003 -0.00011 -0.00010 -0.00021 2.04774 R5 2.82862 -0.00012 0.00101 -0.00027 0.00074 2.82937 R6 2.26278 -0.00028 -0.00023 -0.00024 -0.00047 2.26231 R7 2.62820 -0.00013 0.00023 -0.00011 0.00013 2.62833 R8 2.63553 -0.00012 0.00023 -0.00026 -0.00003 2.63550 R9 2.61869 -0.00007 0.00011 -0.00003 0.00007 2.61876 R10 2.02096 0.00028 -0.00009 0.00020 0.00011 2.02107 R11 2.61531 0.00002 -0.00020 0.00009 -0.00011 2.61521 R12 2.03163 0.00000 0.00001 0.00002 0.00003 2.03166 R13 2.62229 0.00002 -0.00006 0.00005 -0.00001 2.62227 R14 2.03265 -0.00001 -0.00002 0.00002 0.00000 2.03265 R15 2.60951 0.00002 -0.00011 0.00007 -0.00004 2.60947 R16 2.03166 0.00000 -0.00001 0.00000 -0.00001 2.03165 R17 2.02702 0.00001 -0.00011 0.00012 0.00001 2.02703 R18 2.63171 0.00011 -0.00034 0.00026 -0.00007 2.63164 R19 2.62030 -0.00010 0.00016 -0.00009 0.00006 2.62036 R20 2.61248 -0.00007 0.00016 -0.00022 -0.00006 2.61242 R21 2.03206 -0.00001 0.00007 0.00000 0.00006 2.03212 R22 2.62223 0.00002 -0.00027 0.00024 -0.00003 2.62220 R23 2.03208 0.00000 -0.00003 0.00003 0.00000 2.03208 R24 2.61264 -0.00001 0.00029 -0.00020 0.00009 2.61274 R25 2.03201 -0.00001 -0.00002 0.00002 0.00000 2.03201 R26 2.62323 -0.00002 -0.00039 0.00025 -0.00014 2.62309 R27 2.03251 -0.00001 -0.00005 0.00001 -0.00004 2.03247 R28 2.02872 0.00010 0.00012 -0.00007 0.00004 2.02876 R29 1.79117 -0.00020 -0.00016 -0.00003 -0.00019 1.79098 A1 1.93887 0.00008 -0.00170 -0.00026 -0.00197 1.93691 A2 1.92184 -0.00036 0.00149 -0.00036 0.00113 1.92297 A3 1.80678 0.00015 0.00037 0.00016 0.00053 1.80731 A4 1.97901 0.00007 -0.00082 0.00110 0.00028 1.97928 A5 1.89231 -0.00006 0.00048 -0.00065 -0.00016 1.89215 A6 1.91689 0.00013 0.00030 -0.00009 0.00020 1.91710 A7 2.14588 -0.00112 0.00160 -0.00148 0.00012 2.14601 A8 2.03347 0.00063 -0.00120 0.00107 -0.00012 2.03334 A9 2.10339 0.00049 -0.00055 0.00041 -0.00013 2.10326 A10 2.16312 -0.00067 0.00164 -0.00090 0.00075 2.16386 A11 2.04071 0.00045 -0.00118 0.00044 -0.00073 2.03998 A12 2.07912 0.00022 -0.00041 0.00042 0.00002 2.07914 A13 2.09817 -0.00007 -0.00001 -0.00016 -0.00017 2.09800 A14 2.10188 -0.00010 -0.00026 -0.00017 -0.00044 2.10144 A15 2.08311 0.00016 0.00026 0.00032 0.00058 2.08370 A16 2.09773 -0.00004 0.00029 -0.00012 0.00017 2.09789 A17 2.08871 0.00003 -0.00022 0.00016 -0.00006 2.08865 A18 2.09675 0.00001 -0.00007 -0.00004 -0.00011 2.09664 A19 2.09455 0.00005 -0.00022 0.00016 -0.00006 2.09449 A20 2.09419 -0.00002 0.00012 -0.00006 0.00005 2.09424 A21 2.09445 -0.00002 0.00010 -0.00010 0.00000 2.09446 A22 2.09172 -0.00001 0.00006 -0.00006 0.00001 2.09173 A23 2.09762 -0.00001 0.00001 -0.00007 -0.00006 2.09757 A24 2.09383 0.00002 -0.00008 0.00013 0.00005 2.09389 A25 2.10505 -0.00014 0.00028 -0.00023 0.00005 2.10510 A26 2.07390 0.00007 -0.00007 0.00003 -0.00004 2.07386 A27 2.10424 0.00007 -0.00021 0.00020 -0.00001 2.10423 A28 2.08100 0.00035 0.00060 -0.00038 0.00022 2.08122 A29 2.12547 -0.00041 -0.00072 0.00032 -0.00040 2.12506 A30 2.07655 0.00005 0.00014 0.00009 0.00024 2.07679 A31 2.10360 -0.00004 0.00010 -0.00008 0.00002 2.10363 A32 2.08755 0.00000 0.00009 -0.00043 -0.00034 2.08721 A33 2.09201 0.00004 -0.00019 0.00051 0.00032 2.09233 A34 2.09819 -0.00003 -0.00030 0.00001 -0.00029 2.09790 A35 2.08883 0.00005 0.00026 0.00014 0.00040 2.08923 A36 2.09615 -0.00002 0.00004 -0.00014 -0.00010 2.09605 A37 2.08625 0.00006 0.00024 0.00010 0.00035 2.08660 A38 2.09810 -0.00005 -0.00014 -0.00015 -0.00029 2.09781 A39 2.09883 0.00000 -0.00011 0.00005 -0.00006 2.09878 A40 2.09946 -0.00002 -0.00006 -0.00007 -0.00013 2.09934 A41 2.09617 0.00003 0.00000 0.00006 0.00006 2.09623 A42 2.08754 0.00000 0.00006 0.00001 0.00007 2.08762 A43 2.10228 -0.00001 -0.00013 -0.00004 -0.00017 2.10211 A44 2.09300 0.00003 0.00002 0.00023 0.00025 2.09325 A45 2.08791 -0.00001 0.00010 -0.00019 -0.00008 2.08782 A46 1.90529 0.00002 -0.00038 -0.00037 -0.00075 1.90454 D1 1.47769 -0.00001 -0.00782 -0.00019 -0.00801 1.46968 D2 -1.63189 -0.00006 -0.00359 -0.00011 -0.00370 -1.63559 D3 -0.72953 0.00011 -0.00660 -0.00116 -0.00776 -0.73729 D4 2.44407 0.00006 -0.00237 -0.00108 -0.00346 2.44062 D5 -2.77789 0.00004 -0.00784 -0.00097 -0.00881 -2.78670 D6 0.39571 -0.00001 -0.00361 -0.00090 -0.00450 0.39121 D7 1.09220 0.00026 0.02841 0.00006 0.02848 1.12067 D8 -2.06912 0.00024 0.02983 0.00206 0.03189 -2.03722 D9 -3.01569 -0.00010 0.02842 0.00022 0.02864 -2.98705 D10 0.10618 -0.00012 0.02985 0.00222 0.03206 0.13824 D11 -0.88202 0.00007 0.02860 0.00037 0.02897 -0.85306 D12 2.23985 0.00006 0.03002 0.00236 0.03239 2.27223 D13 -2.80046 -0.00008 -0.02018 -0.00148 -0.02166 -2.82212 D14 1.29825 0.00004 -0.01847 -0.00168 -0.02015 1.27810 D15 -0.82170 -0.00003 -0.01874 -0.00153 -0.02028 -0.84198 D16 -0.11879 0.00005 0.04239 -0.00058 0.04180 -0.07699 D17 3.04672 0.00003 0.03907 0.00088 0.03995 3.08667 D18 2.98955 0.00010 0.03798 -0.00065 0.03733 3.02688 D19 -0.12812 0.00009 0.03466 0.00081 0.03547 -0.09265 D20 -3.11289 -0.00001 -0.00326 0.00042 -0.00283 -3.11572 D21 0.03599 -0.00001 -0.00245 0.00290 0.00046 0.03644 D22 0.00430 0.00000 0.00013 -0.00107 -0.00095 0.00335 D23 -3.13002 0.00001 0.00093 0.00141 0.00234 -3.12768 D24 3.12199 0.00001 0.00203 -0.00065 0.00139 3.12338 D25 -0.01743 -0.00001 0.00155 -0.00052 0.00104 -0.01639 D26 0.00311 0.00001 -0.00114 0.00076 -0.00038 0.00273 D27 -3.13631 -0.00001 -0.00161 0.00088 -0.00073 -3.13704 D28 -0.00791 -0.00001 0.00081 0.00063 0.00144 -0.00647 D29 3.13692 0.00001 0.00103 0.00124 0.00227 3.13918 D30 3.12648 -0.00002 0.00001 -0.00183 -0.00182 3.12466 D31 -0.01188 0.00000 0.00023 -0.00122 -0.00099 -0.01287 D32 0.00410 0.00001 -0.00074 0.00015 -0.00060 0.00350 D33 -3.13698 0.00001 -0.00068 0.00018 -0.00051 -3.13749 D34 -3.14075 -0.00001 -0.00096 -0.00047 -0.00143 3.14101 D35 0.00136 -0.00001 -0.00090 -0.00044 -0.00134 0.00002 D36 0.00329 0.00000 -0.00026 -0.00046 -0.00072 0.00257 D37 -3.14127 0.00000 0.00005 -0.00018 -0.00013 -3.14140 D38 -3.13881 0.00000 -0.00032 -0.00049 -0.00081 -3.13963 D39 -0.00018 0.00000 -0.00001 -0.00021 -0.00022 -0.00041 D40 -0.00691 -0.00001 0.00121 0.00000 0.00121 -0.00569 D41 3.13247 0.00000 0.00169 -0.00012 0.00157 3.13405 D42 3.13764 -0.00001 0.00090 -0.00027 0.00062 3.13826 D43 -0.00616 0.00001 0.00138 -0.00040 0.00098 -0.00518 D44 3.12729 -0.00004 0.00113 0.00019 0.00132 3.12861 D45 -0.02097 0.00001 0.00185 0.00100 0.00285 -0.01812 D46 0.00487 -0.00002 -0.00024 -0.00175 -0.00200 0.00287 D47 3.13979 0.00003 0.00048 -0.00094 -0.00046 3.13933 D48 -3.12206 -0.00001 -0.00179 -0.00127 -0.00306 -3.12511 D49 0.01847 0.00006 -0.00051 -0.00090 -0.00141 0.01706 D50 -0.00014 -0.00003 -0.00037 0.00072 0.00035 0.00021 D51 3.14039 0.00004 0.00091 0.00109 0.00200 -3.14080 D52 -0.00602 0.00005 0.00070 0.00151 0.00221 -0.00381 D53 3.13942 0.00002 0.00030 0.00088 0.00118 3.14060 D54 -3.14093 0.00000 -0.00003 0.00070 0.00067 -3.14025 D55 0.00451 -0.00004 -0.00043 0.00007 -0.00036 0.00415 D56 0.00237 -0.00004 -0.00054 -0.00021 -0.00075 0.00162 D57 -3.13831 -0.00003 -0.00025 -0.00047 -0.00072 -3.13904 D58 3.14011 0.00000 -0.00013 0.00042 0.00029 3.14039 D59 -0.00058 0.00001 0.00015 0.00017 0.00031 -0.00027 D60 0.00234 -0.00001 -0.00007 -0.00082 -0.00089 0.00145 D61 -3.14103 0.00000 -0.00002 -0.00033 -0.00035 -3.14138 D62 -3.14016 -0.00001 -0.00035 -0.00056 -0.00092 -3.14108 D63 -0.00035 -0.00001 -0.00030 -0.00008 -0.00038 -0.00073 D64 -0.00346 0.00004 0.00053 0.00056 0.00109 -0.00237 D65 3.13919 -0.00003 -0.00075 0.00019 -0.00056 3.13864 D66 3.13990 0.00004 0.00047 0.00008 0.00055 3.14046 D67 -0.00063 -0.00003 -0.00080 -0.00029 -0.00109 -0.00172 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.146152 0.001800 NO RMS Displacement 0.036277 0.001200 NO Predicted change in Energy=-6.261237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425054 0.111380 -0.537545 2 6 0 0.303468 0.646080 0.896736 3 6 0 1.219715 0.224877 2.003443 4 6 0 2.205192 -0.747378 1.869196 5 6 0 2.990658 -1.098621 2.955513 6 6 0 2.804423 -0.478642 4.178683 7 6 0 1.826051 0.495013 4.321339 8 6 0 1.037936 0.840761 3.241457 9 1 0 0.273708 1.586893 3.340628 10 1 0 1.679055 0.978600 5.270224 11 1 0 3.418532 -0.751201 5.018663 12 1 0 3.748448 -1.852857 2.842629 13 1 0 2.370685 -1.223710 0.926028 14 8 0 -0.598765 1.403566 1.109780 15 6 0 -0.298493 -1.224666 -0.685888 16 6 0 -1.680038 -1.272574 -0.517420 17 6 0 -2.364017 -2.465355 -0.660813 18 6 0 -1.678651 -3.629057 -0.979445 19 6 0 -0.307302 -3.587705 -1.150540 20 6 0 0.380720 -2.391184 -1.003159 21 1 0 1.445901 -2.371730 -1.135733 22 1 0 0.232789 -4.484331 -1.397816 23 1 0 -2.211058 -4.556335 -1.093273 24 1 0 -3.430748 -2.487334 -0.526866 25 1 0 -2.216154 -0.374048 -0.269195 26 8 0 1.770859 0.060870 -0.921821 27 1 0 1.822163 0.007976 -1.866701 28 1 0 -0.099049 0.852065 -1.129936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535530 0.000000 3 C 2.664768 1.497237 0.000000 4 C 3.114284 2.550286 1.390852 0.000000 5 C 4.499765 3.808351 2.407140 1.385790 0.000000 6 C 5.315293 4.276792 2.781710 2.401047 1.383908 7 C 5.071363 3.750865 2.411071 2.774940 2.400304 8 C 3.897240 2.464763 1.394645 2.401619 2.766963 9 H 4.152140 2.618896 2.130277 3.368169 3.839546 10 H 6.004563 4.596760 3.383926 3.850041 3.375357 11 H 6.369961 5.352223 3.857341 3.375107 2.135500 12 H 5.131156 4.679644 3.378713 2.133376 1.075110 13 H 2.776688 2.787536 2.141018 1.069507 2.125753 14 O 2.330586 1.197162 2.344102 3.614617 4.748856 15 C 1.526612 2.523241 3.411543 3.608974 4.908585 16 C 2.519354 3.100866 4.123794 4.589856 5.822965 17 C 3.799168 4.384343 5.213323 5.498187 6.604417 18 C 4.314131 5.072046 5.670182 5.612760 6.609800 19 C 3.820385 4.742291 5.178337 4.847565 5.825097 20 C 2.545897 3.583371 4.072757 3.779050 4.914630 21 H 2.750599 3.813563 4.080190 3.499234 4.554709 22 H 4.679486 5.620594 5.892302 5.341213 6.166064 23 H 5.389386 6.111309 6.649800 6.541226 7.443541 24 H 4.649799 5.078316 5.948559 6.366504 7.435721 25 H 2.698820 2.957795 4.162786 4.925484 6.167223 26 O 1.400504 2.408913 2.981246 2.937973 4.226825 27 H 1.931129 3.217172 3.922754 3.830691 5.083669 28 H 1.083616 2.076499 3.456958 4.106401 5.481091 6 7 8 9 10 6 C 0.000000 7 C 1.387648 0.000000 8 C 2.395765 1.380874 0.000000 9 H 3.372431 2.136297 1.072657 0.000000 10 H 2.140437 1.075103 2.132119 2.463405 0.000000 11 H 1.075632 2.138996 3.370466 4.262910 2.466024 12 H 2.136513 3.375602 3.842071 4.914641 4.265296 13 H 3.364970 3.844317 3.376310 4.257592 4.919407 14 O 4.954045 4.125448 2.745831 2.402395 4.762180 15 C 5.817962 5.704674 4.634227 4.944199 6.651342 16 C 6.541720 6.231422 5.097325 5.184420 7.060320 17 C 7.353946 7.151383 6.142589 6.276132 7.961435 18 C 7.525248 7.575567 6.721245 7.048466 8.459496 19 C 6.910118 7.152709 6.380487 6.876382 8.125452 20 C 6.031886 6.226508 5.375330 5.891098 7.238540 21 H 5.802791 6.175950 5.444843 6.089543 7.232936 22 H 7.331861 7.748618 7.108285 7.701576 8.740598 23 H 8.341232 8.434001 7.646861 7.973254 9.287765 24 H 8.065630 7.748123 6.726486 6.729028 8.469299 25 H 6.708260 6.178000 4.938577 4.803698 6.905612 26 O 5.232062 5.261393 4.298638 4.768509 6.260358 27 H 6.143964 6.207178 5.234674 5.657469 7.204047 28 H 6.195350 5.792227 4.516850 4.545862 6.643773 11 12 13 14 15 11 H 0.000000 12 H 2.461222 0.000000 13 H 4.250989 2.442830 0.000000 14 O 6.005087 5.701344 3.969128 0.000000 15 C 6.825126 5.405810 3.118138 3.197216 0.000000 16 C 7.544233 6.410547 4.300498 3.313406 1.392603 17 C 8.284482 7.071880 5.145595 4.606481 2.409632 18 C 8.380969 6.871430 5.080713 5.555026 2.787851 19 C 7.745105 5.950143 4.131855 5.486966 2.408306 20 C 6.941195 5.140183 3.007444 4.452419 1.386635 21 H 6.662880 4.625831 2.534567 4.845188 2.135656 22 H 8.078144 6.104579 4.538997 6.453437 3.378538 23 H 9.139315 7.636480 6.014676 6.555406 3.863145 24 H 8.982187 7.955935 6.112632 5.083093 3.380923 25 H 7.736496 6.888164 4.815556 2.770818 2.138833 26 O 6.218009 4.663078 2.329052 3.397846 2.447547 27 H 7.108655 5.417662 3.101171 4.082646 2.722298 28 H 7.262857 6.156387 3.825626 2.360126 2.133018 16 17 18 19 20 16 C 0.000000 17 C 1.382431 0.000000 18 C 2.401350 1.387609 0.000000 19 C 2.764973 2.393655 1.382600 0.000000 20 C 2.394567 2.766999 2.402894 1.388077 0.000000 21 H 3.370749 3.840546 3.371665 2.133667 1.073576 22 H 3.840492 3.370881 2.135446 1.075537 2.135158 23 H 3.375895 2.140704 1.075294 2.136776 3.378359 24 H 2.130895 1.075332 2.139674 3.369823 3.842315 25 H 1.075354 2.132790 3.374678 3.840323 3.369169 26 O 3.721600 4.852540 5.051535 4.205136 2.819871 27 H 3.965574 5.009555 5.125518 4.239862 2.929067 28 H 2.718234 4.044185 4.753761 4.444699 3.280993 21 22 23 24 25 21 H 0.000000 22 H 2.450186 0.000000 23 H 4.260006 2.463802 0.000000 24 H 4.915871 4.262400 2.467636 0.000000 25 H 4.260548 4.915845 4.262705 2.451042 0.000000 26 O 2.463513 4.821937 6.099479 5.805691 4.063416 27 H 2.517715 4.788192 6.139869 5.967814 4.359584 28 H 3.574878 5.353409 5.806265 4.755575 2.593523 26 27 28 26 O 0.000000 27 H 0.947748 0.000000 28 H 2.041043 2.224042 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656937 1.025086 -1.136556 2 6 0 0.557245 1.336541 -0.249646 3 6 0 1.663950 0.356878 -0.010514 4 6 0 1.662591 -0.949331 -0.488304 5 6 0 2.715883 -1.800452 -0.194054 6 6 0 3.779255 -1.353579 0.570632 7 6 0 3.791104 -0.050971 1.048794 8 6 0 2.738709 0.795893 0.762270 9 1 0 2.732746 1.802878 1.131782 10 1 0 4.615841 0.299211 1.642957 11 1 0 4.596846 -2.015933 0.793826 12 1 0 2.704919 -2.809120 -0.565982 13 1 0 0.854951 -1.303503 -1.093386 14 8 0 0.566349 2.406653 0.286986 15 6 0 -1.729586 0.274982 -0.350862 16 6 0 -2.357192 0.908310 0.718880 17 6 0 -3.342880 0.259420 1.438933 18 6 0 -3.720548 -1.031689 1.098548 19 6 0 -3.103098 -1.665069 0.035925 20 6 0 -2.110739 -1.015608 -0.685312 21 1 0 -1.636428 -1.518403 -1.506769 22 1 0 -3.389033 -2.665681 -0.235730 23 1 0 -4.488901 -1.535463 1.657209 24 1 0 -3.818109 0.760653 2.263107 25 1 0 -2.067638 1.908396 0.987901 26 8 0 -0.248386 0.356913 -2.297608 27 1 0 -0.932959 0.421032 -2.949893 28 1 0 -1.042473 2.004934 -1.392452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9586196 0.3370055 0.3145502 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.3052458640 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865606434 A.U. after 12 cycles Convg = 0.5951D-08 -V/T = 2.0012 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 -0.000072827 -0.000002893 -0.000126364 2 6 -0.000035481 -0.000069004 0.000020794 3 6 0.000050201 -0.000022624 0.000027892 4 6 0.000079252 0.000004183 0.000000942 5 6 -0.000020357 0.000004910 -0.000025479 6 6 -0.000017341 0.000006946 -0.000009345 7 6 0.000022159 0.000007674 -0.000001217 8 6 0.000003291 0.000013822 0.000051116 9 1 0.000028065 -0.000016583 -0.000007906 10 1 0.000001058 -0.000005716 0.000005358 11 1 -0.000002332 -0.000003735 -0.000000568 12 1 -0.000009249 -0.000013327 0.000010713 13 1 -0.000034705 0.000010314 0.000033022 14 8 -0.000071771 0.000050242 -0.000066083 15 6 0.000069396 -0.000100032 0.000174777 16 6 -0.000036237 -0.000015364 -0.000101968 17 6 0.000008563 0.000041589 0.000027148 18 6 0.000040102 -0.000007255 0.000006799 19 6 -0.000021334 -0.000022401 -0.000062049 20 6 -0.000071685 0.000094949 0.000053960 21 1 0.000035616 -0.000004728 -0.000073176 22 1 -0.000000278 -0.000000407 0.000012089 23 1 -0.000005379 0.000003817 0.000006251 24 1 0.000002435 -0.000012553 0.000002226 25 1 0.000002164 0.000027767 0.000005124 26 8 0.000054378 0.000040898 0.000070462 27 1 0.000005243 -0.000022013 -0.000034372 28 1 -0.000002948 0.000011525 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174777 RMS 0.000043844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127679 RMS 0.000026161 Search for a local minimum. Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -6.64D-06 DEPred=-6.26D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4970D+00 3.4451D-01 Trust test= 1.06D+00 RLast= 1.15D-01 DXMaxT set to 1.48D+00 ITU= 1 0 1 1 1 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 0 ITU= 1 1 0 0 Eigenvalues --- 0.00141 0.00205 0.00467 0.00816 0.01330 Eigenvalues --- 0.01468 0.01735 0.01762 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01770 Eigenvalues --- 0.01772 0.01789 0.01795 0.01842 0.01895 Eigenvalues --- 0.02061 0.02515 0.05339 0.05997 0.07240 Eigenvalues --- 0.08580 0.15720 0.15958 0.15990 0.15998 Eigenvalues --- 0.16001 0.16001 0.16008 0.16016 0.16055 Eigenvalues --- 0.16091 0.16874 0.19887 0.20062 0.21982 Eigenvalues --- 0.22000 0.22026 0.22174 0.23491 0.23624 Eigenvalues --- 0.24721 0.26569 0.27887 0.29037 0.31130 Eigenvalues --- 0.33820 0.34184 0.34438 0.34783 0.34799 Eigenvalues --- 0.34812 0.34813 0.34813 0.34817 0.34825 Eigenvalues --- 0.34930 0.35679 0.36547 0.37972 0.38315 Eigenvalues --- 0.39192 0.39503 0.40891 0.40929 0.41670 Eigenvalues --- 0.41727 0.41838 0.41843 0.43074 0.44240 Eigenvalues --- 0.47691 0.54750 0.78928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.65762469D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85915 0.30736 -0.13856 -0.29552 0.26757 Iteration 1 RMS(Cart)= 0.00674282 RMS(Int)= 0.00001233 Iteration 2 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90173 0.00003 0.00000 -0.00006 -0.00006 2.90167 R2 2.88488 -0.00002 0.00017 -0.00014 0.00003 2.88491 R3 2.64657 0.00005 -0.00002 0.00016 0.00014 2.64671 R4 2.04774 0.00001 0.00005 -0.00001 0.00004 2.04777 R5 2.82937 0.00013 -0.00005 0.00027 0.00021 2.82958 R6 2.26231 0.00007 0.00012 -0.00015 -0.00003 2.26227 R7 2.62833 0.00001 -0.00007 0.00003 -0.00004 2.62829 R8 2.63550 0.00004 -0.00003 -0.00004 -0.00007 2.63543 R9 2.61876 -0.00003 -0.00002 -0.00011 -0.00013 2.61864 R10 2.02107 -0.00004 0.00005 -0.00007 -0.00002 2.02106 R11 2.61521 -0.00001 0.00002 -0.00002 0.00000 2.61520 R12 2.03166 0.00000 0.00000 -0.00001 0.00000 2.03166 R13 2.62227 -0.00002 0.00001 -0.00007 -0.00007 2.62221 R14 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 R15 2.60947 0.00000 0.00002 0.00000 0.00002 2.60950 R16 2.03165 0.00000 0.00000 -0.00001 0.00000 2.03165 R17 2.02703 -0.00003 0.00002 -0.00006 -0.00004 2.02699 R18 2.63164 0.00000 0.00016 -0.00004 0.00012 2.63176 R19 2.62036 -0.00007 -0.00014 -0.00011 -0.00025 2.62011 R20 2.61242 -0.00003 -0.00008 -0.00010 -0.00018 2.61224 R21 2.03212 0.00002 0.00001 0.00002 0.00003 2.03215 R22 2.62220 0.00001 0.00012 -0.00002 0.00010 2.62230 R23 2.03208 0.00000 0.00000 -0.00001 -0.00001 2.03207 R24 2.61274 -0.00002 -0.00013 -0.00003 -0.00016 2.61258 R25 2.03201 0.00000 0.00001 -0.00002 -0.00001 2.03200 R26 2.62309 0.00002 0.00015 -0.00004 0.00011 2.62320 R27 2.03247 0.00000 0.00001 -0.00002 -0.00002 2.03246 R28 2.02876 0.00004 0.00004 0.00008 0.00012 2.02888 R29 1.79098 0.00004 0.00016 -0.00023 -0.00007 1.79091 A1 1.93691 -0.00001 0.00035 -0.00011 0.00024 1.93715 A2 1.92297 -0.00004 -0.00057 -0.00031 -0.00088 1.92209 A3 1.80731 0.00000 0.00019 -0.00002 0.00017 1.80748 A4 1.97928 0.00003 -0.00016 0.00039 0.00023 1.97951 A5 1.89215 0.00000 0.00026 -0.00022 0.00003 1.89218 A6 1.91710 0.00001 -0.00002 0.00024 0.00022 1.91732 A7 2.14601 -0.00002 -0.00062 -0.00020 -0.00081 2.14519 A8 2.03334 -0.00008 0.00056 -0.00018 0.00039 2.03373 A9 2.10326 0.00010 0.00005 0.00041 0.00047 2.10373 A10 2.16386 -0.00004 -0.00042 -0.00015 -0.00057 2.16329 A11 2.03998 0.00007 0.00029 0.00017 0.00046 2.04044 A12 2.07914 -0.00003 0.00012 -0.00003 0.00009 2.07924 A13 2.09800 0.00002 -0.00004 0.00004 0.00000 2.09800 A14 2.10144 -0.00003 -0.00008 -0.00008 -0.00016 2.10129 A15 2.08370 0.00001 0.00012 0.00005 0.00017 2.08386 A16 2.09789 0.00000 -0.00004 -0.00003 -0.00007 2.09782 A17 2.08865 0.00001 0.00005 0.00006 0.00011 2.08876 A18 2.09664 -0.00001 -0.00001 -0.00003 -0.00004 2.09660 A19 2.09449 0.00001 0.00005 0.00003 0.00009 2.09458 A20 2.09424 -0.00001 -0.00002 -0.00003 -0.00005 2.09419 A21 2.09446 0.00000 -0.00004 0.00000 -0.00004 2.09441 A22 2.09173 0.00000 -0.00002 0.00000 -0.00003 2.09170 A23 2.09757 0.00000 -0.00004 -0.00001 -0.00005 2.09752 A24 2.09389 0.00001 0.00006 0.00002 0.00007 2.09396 A25 2.10510 0.00000 -0.00008 -0.00001 -0.00009 2.10500 A26 2.07386 0.00000 0.00002 0.00002 0.00003 2.07389 A27 2.10423 0.00000 0.00006 0.00000 0.00006 2.10429 A28 2.08122 -0.00003 -0.00011 0.00017 0.00006 2.08128 A29 2.12506 0.00001 0.00011 -0.00028 -0.00017 2.12490 A30 2.07679 0.00002 -0.00002 0.00010 0.00007 2.07686 A31 2.10363 -0.00001 -0.00002 -0.00006 -0.00008 2.10354 A32 2.08721 -0.00001 -0.00007 -0.00001 -0.00008 2.08713 A33 2.09233 0.00002 0.00009 0.00007 0.00016 2.09250 A34 2.09790 0.00000 0.00003 -0.00001 0.00002 2.09792 A35 2.08923 0.00001 0.00006 0.00004 0.00010 2.08934 A36 2.09605 -0.00001 -0.00009 -0.00003 -0.00013 2.09592 A37 2.08660 0.00001 -0.00002 0.00006 0.00004 2.08664 A38 2.09781 -0.00001 -0.00003 -0.00008 -0.00011 2.09770 A39 2.09878 0.00000 0.00005 0.00002 0.00007 2.09885 A40 2.09934 -0.00001 0.00000 -0.00006 -0.00006 2.09927 A41 2.09623 0.00001 0.00001 0.00005 0.00007 2.09630 A42 2.08762 0.00001 -0.00001 0.00001 0.00000 2.08761 A43 2.10211 0.00000 0.00003 -0.00002 0.00001 2.10213 A44 2.09325 0.00002 0.00008 0.00004 0.00012 2.09337 A45 2.08782 -0.00002 -0.00011 -0.00002 -0.00013 2.08769 A46 1.90454 0.00001 0.00017 0.00001 0.00018 1.90472 D1 1.46968 0.00001 -0.00177 0.00239 0.00062 1.47030 D2 -1.63559 -0.00002 -0.00221 0.00161 -0.00060 -1.63619 D3 -0.73729 0.00000 -0.00139 0.00219 0.00080 -0.73649 D4 2.44062 -0.00002 -0.00183 0.00141 -0.00042 2.44020 D5 -2.78670 0.00001 -0.00121 0.00207 0.00086 -2.78584 D6 0.39121 -0.00002 -0.00165 0.00129 -0.00036 0.39085 D7 1.12067 0.00001 -0.00343 -0.00078 -0.00421 1.11646 D8 -2.03722 -0.00003 -0.00496 -0.00169 -0.00664 -2.04387 D9 -2.98705 -0.00003 -0.00403 -0.00098 -0.00501 -2.99206 D10 0.13824 -0.00006 -0.00556 -0.00188 -0.00745 0.13079 D11 -0.85306 0.00001 -0.00398 -0.00057 -0.00455 -0.85761 D12 2.27223 -0.00003 -0.00550 -0.00148 -0.00699 2.26525 D13 -2.82212 -0.00001 0.00190 -0.00150 0.00040 -2.82172 D14 1.27810 0.00001 0.00201 -0.00141 0.00060 1.27869 D15 -0.84198 -0.00003 0.00180 -0.00157 0.00023 -0.84175 D16 -0.07699 -0.00004 -0.00465 -0.00299 -0.00764 -0.08463 D17 3.08667 -0.00004 -0.00485 -0.00218 -0.00703 3.07964 D18 3.02688 -0.00002 -0.00419 -0.00219 -0.00638 3.02050 D19 -0.09265 -0.00002 -0.00439 -0.00138 -0.00577 -0.09842 D20 -3.11572 0.00002 0.00041 0.00060 0.00101 -3.11470 D21 0.03644 -0.00001 -0.00040 0.00004 -0.00035 0.03609 D22 0.00335 0.00002 0.00062 -0.00023 0.00039 0.00374 D23 -3.12768 -0.00001 -0.00019 -0.00078 -0.00097 -3.12865 D24 3.12338 -0.00001 -0.00032 0.00009 -0.00022 3.12316 D25 -0.01639 -0.00001 0.00003 -0.00074 -0.00071 -0.01710 D26 0.00273 0.00000 -0.00049 0.00086 0.00037 0.00310 D27 -3.13704 -0.00001 -0.00015 0.00003 -0.00012 -3.13716 D28 -0.00647 -0.00002 -0.00032 -0.00044 -0.00076 -0.00723 D29 3.13918 -0.00002 -0.00067 -0.00028 -0.00095 3.13824 D30 3.12466 0.00001 0.00047 0.00011 0.00058 3.12525 D31 -0.01287 0.00001 0.00013 0.00027 0.00040 -0.01247 D32 0.00350 0.00000 -0.00011 0.00048 0.00037 0.00387 D33 -3.13749 0.00000 -0.00003 0.00009 0.00007 -3.13743 D34 3.14101 0.00001 0.00024 0.00032 0.00056 3.14157 D35 0.00002 0.00001 0.00032 -0.00007 0.00025 0.00027 D36 0.00257 0.00001 0.00024 0.00015 0.00038 0.00295 D37 -3.14140 0.00000 0.00012 -0.00022 -0.00009 -3.14149 D38 -3.13963 0.00001 0.00015 0.00054 0.00069 -3.13894 D39 -0.00041 0.00000 0.00004 0.00017 0.00021 -0.00019 D40 -0.00569 -0.00001 0.00007 -0.00083 -0.00076 -0.00645 D41 3.13405 -0.00001 -0.00028 0.00002 -0.00026 3.13379 D42 3.13826 0.00000 0.00018 -0.00046 -0.00028 3.13799 D43 -0.00518 0.00001 -0.00017 0.00039 0.00022 -0.00496 D44 3.12861 0.00000 -0.00011 -0.00080 -0.00091 3.12770 D45 -0.01812 -0.00002 -0.00076 -0.00041 -0.00117 -0.01928 D46 0.00287 0.00004 0.00137 0.00008 0.00146 0.00432 D47 3.13933 0.00002 0.00072 0.00048 0.00120 3.14053 D48 -3.12511 0.00002 0.00110 -0.00001 0.00110 -3.12402 D49 0.01706 -0.00001 0.00022 0.00063 0.00084 0.01790 D50 0.00021 -0.00002 -0.00042 -0.00091 -0.00133 -0.00112 D51 -3.14080 -0.00005 -0.00131 -0.00028 -0.00159 3.14080 D52 -0.00381 -0.00003 -0.00134 0.00092 -0.00042 -0.00423 D53 3.14060 -0.00002 -0.00067 -0.00005 -0.00073 3.13987 D54 -3.14025 0.00000 -0.00069 0.00053 -0.00017 -3.14042 D55 0.00415 0.00000 -0.00002 -0.00045 -0.00047 0.00368 D56 0.00162 -0.00001 0.00035 -0.00109 -0.00074 0.00088 D57 -3.13904 0.00001 0.00036 -0.00061 -0.00025 -3.13929 D58 3.14039 -0.00001 -0.00033 -0.00011 -0.00044 3.13995 D59 -0.00027 0.00000 -0.00031 0.00036 0.00005 -0.00021 D60 0.00145 0.00002 0.00060 0.00027 0.00087 0.00232 D61 -3.14138 0.00001 0.00017 0.00037 0.00055 -3.14084 D62 -3.14108 0.00001 0.00058 -0.00021 0.00037 -3.14070 D63 -0.00073 0.00000 0.00016 -0.00010 0.00005 -0.00067 D64 -0.00237 -0.00001 -0.00056 0.00074 0.00018 -0.00219 D65 3.13864 0.00002 0.00032 0.00011 0.00043 3.13907 D66 3.14046 0.00000 -0.00014 0.00063 0.00050 3.14095 D67 -0.00172 0.00003 0.00075 0.00000 0.00075 -0.00097 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.023821 0.001800 NO RMS Displacement 0.006743 0.001200 NO Predicted change in Energy=-1.495576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424624 0.111104 -0.536124 2 6 0 0.301375 0.646125 0.897861 3 6 0 1.217994 0.225617 2.004677 4 6 0 2.198445 -0.751899 1.872062 5 6 0 2.984031 -1.103268 2.958166 6 6 0 2.803501 -0.477523 4.179252 7 6 0 1.830505 0.501708 4.320162 8 6 0 1.041613 0.847000 3.240684 9 1 0 0.281298 1.597263 3.338524 10 1 0 1.687998 0.989638 5.267504 11 1 0 3.417751 -0.750167 5.019094 12 1 0 3.737355 -1.862200 2.846897 13 1 0 2.358999 -1.233041 0.930493 14 8 0 -0.600991 1.403641 1.110131 15 6 0 -0.297880 -1.225450 -0.685123 16 6 0 -1.678986 -1.275255 -0.513121 17 6 0 -2.361981 -2.468299 -0.658087 18 6 0 -1.676244 -3.630294 -0.982334 19 6 0 -0.305661 -3.586747 -1.158292 20 6 0 0.381473 -2.389862 -1.009180 21 1 0 1.446148 -2.368692 -1.145999 22 1 0 0.234645 -4.481880 -1.410422 23 1 0 -2.208014 -4.557809 -1.097133 24 1 0 -3.428236 -2.492081 -0.520756 25 1 0 -2.215258 -0.377975 -0.260702 26 8 0 1.771236 0.061524 -0.917961 27 1 0 1.824471 0.008826 -1.862705 28 1 0 -0.099133 0.851350 -1.129403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535497 0.000000 3 C 2.664249 1.497351 0.000000 4 C 3.112969 2.549983 1.390831 0.000000 5 C 4.498369 3.808133 2.407065 1.385723 0.000000 6 C 5.314160 4.276768 2.781548 2.400937 1.383907 7 C 5.070757 3.751165 2.410988 2.774906 2.400334 8 C 3.896985 2.465182 1.394610 2.401637 2.767011 9 H 4.152362 2.619523 2.130248 3.368164 3.839571 10 H 6.004168 4.597228 3.383884 3.850005 3.375352 11 H 6.368755 5.352195 3.857174 3.374984 2.135466 12 H 5.129614 4.679358 3.378682 2.133381 1.075107 13 H 2.774796 2.786780 2.140899 1.069499 2.125786 14 O 2.330814 1.197144 2.344496 3.614379 4.748917 15 C 1.526626 2.523438 3.411524 3.604870 4.905041 16 C 2.519463 3.099097 4.121216 4.582300 5.815767 17 C 3.799126 4.383387 5.211883 5.490462 6.597002 18 C 4.314024 5.072856 5.671587 5.607668 6.605419 19 C 3.820276 4.744836 5.182666 4.846643 5.825373 20 C 2.545677 3.586145 4.077233 3.779665 4.916143 21 H 2.750426 3.817982 4.087695 3.505518 4.561858 22 H 4.679315 5.623972 5.898340 5.342656 6.169174 23 H 5.389273 6.112117 6.651311 6.535897 7.438860 24 H 4.649875 5.076496 5.945684 6.357150 7.426229 25 H 2.698895 2.953725 4.157342 4.916226 6.157903 26 O 1.400578 2.408206 2.979063 2.937413 4.225160 27 H 1.931281 3.216627 3.920645 3.829758 5.081548 28 H 1.083636 2.076614 3.456708 4.105858 5.480388 6 7 8 9 10 6 C 0.000000 7 C 1.387613 0.000000 8 C 2.395729 1.380887 0.000000 9 H 3.372398 2.136328 1.072636 0.000000 10 H 2.140374 1.075101 2.132173 2.463530 0.000000 11 H 1.075627 2.138936 3.370417 4.262872 2.465902 12 H 2.136488 3.375596 3.842116 4.914663 4.265230 13 H 3.364940 3.844283 3.376248 4.257473 4.919371 14 O 4.954679 4.126737 2.747227 2.404508 4.763888 15 C 5.817224 5.706660 4.636944 4.949029 6.654630 16 C 6.538151 6.231753 5.098693 5.189339 7.062716 17 C 7.351546 7.154079 6.146224 6.283997 7.966950 18 C 7.526622 7.582031 6.728059 7.058975 8.468906 19 C 6.915456 7.161852 6.389385 6.887658 8.136881 20 C 6.036810 6.234000 5.382787 5.899977 7.247399 21 H 5.811817 6.185938 5.454109 6.098903 7.243610 22 H 7.340187 7.760316 7.119055 7.714314 8.754681 23 H 8.342916 8.441294 7.654325 7.984776 9.298478 24 H 8.061207 7.749298 6.728851 6.736276 8.473617 25 H 6.701570 6.174654 4.936342 4.805079 6.904118 26 O 5.228548 5.256919 4.294606 4.764039 6.255262 27 H 6.140054 6.202484 5.230676 5.653078 7.198646 28 H 6.194595 5.791676 4.516523 4.545711 6.643297 11 12 13 14 15 11 H 0.000000 12 H 2.461139 0.000000 13 H 4.250974 2.443013 0.000000 14 O 6.005761 5.701169 3.968111 0.000000 15 C 6.824214 5.400346 3.109546 3.197957 0.000000 16 C 7.540414 6.400857 4.288487 3.312628 1.392666 17 C 8.281767 7.060748 5.131968 4.606474 2.409547 18 C 8.382187 6.862668 5.068423 5.556535 2.787740 19 C 7.750489 5.946560 4.123514 5.489712 2.408251 20 C 6.946054 5.139037 3.001862 4.455039 1.386502 21 H 6.671972 4.631347 2.536694 4.848855 2.135660 22 H 8.086812 6.103807 4.532960 6.456844 3.378458 23 H 9.140876 7.626866 6.001913 6.556938 3.863028 24 H 8.977290 7.942514 6.097819 5.082298 3.380903 25 H 7.729525 6.877041 4.803531 2.767525 2.138852 26 O 6.214376 4.662670 2.331983 3.397336 2.447806 27 H 7.104489 5.416661 3.103209 4.082416 2.722959 28 H 7.262048 6.155725 3.824953 2.360593 2.133069 16 17 18 19 20 16 C 0.000000 17 C 1.382336 0.000000 18 C 2.401328 1.387660 0.000000 19 C 2.765007 2.393654 1.382518 0.000000 20 C 2.394559 2.766940 2.402830 1.388136 0.000000 21 H 3.370846 3.840550 3.371611 2.133693 1.073640 22 H 3.840518 3.370902 2.135405 1.075529 2.135204 23 H 3.375812 2.140682 1.075288 2.136738 3.378339 24 H 2.130869 1.075326 2.139640 3.369752 3.842251 25 H 1.075367 2.132815 3.374739 3.840371 3.369113 26 O 3.722217 4.852939 5.051611 4.204895 2.819407 27 H 3.967927 5.011350 5.125743 4.238136 2.926508 28 H 2.719961 4.045082 4.753319 4.442993 3.278855 21 22 23 24 25 21 H 0.000000 22 H 2.450148 0.000000 23 H 4.259991 2.463837 0.000000 24 H 4.915870 4.262336 2.467466 0.000000 25 H 4.260587 4.915884 4.262709 2.451201 0.000000 26 O 2.462444 4.821427 6.099571 5.806305 4.064146 27 H 2.511849 4.785243 6.140129 5.970451 4.362962 28 H 3.571671 5.351049 5.805810 4.757301 2.596896 26 27 28 26 O 0.000000 27 H 0.947709 0.000000 28 H 2.041277 2.224371 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655682 1.025196 -1.135473 2 6 0 0.558357 1.336636 -0.248418 3 6 0 1.664605 0.356126 -0.009935 4 6 0 1.657709 -0.952384 -0.481276 5 6 0 2.709995 -1.804799 -0.187491 6 6 0 3.778282 -1.356641 0.569553 7 6 0 3.795904 -0.051638 1.040854 8 6 0 2.744050 0.796331 0.755543 9 1 0 2.742356 1.805153 1.119991 10 1 0 4.624488 0.299387 1.629132 11 1 0 4.595140 -2.020019 0.792369 12 1 0 2.694428 -2.815525 -0.553612 13 1 0 0.845810 -1.307600 -1.080000 14 8 0 0.568369 2.407098 0.287462 15 6 0 -1.728973 0.275723 -0.350027 16 6 0 -2.353319 0.907760 0.722465 17 6 0 -3.340155 0.259746 1.441552 18 6 0 -3.722666 -1.028945 1.097221 19 6 0 -3.109484 -1.660409 0.031098 20 6 0 -2.115766 -1.011820 -0.689164 21 1 0 -1.645070 -1.513089 -1.513710 22 1 0 -3.399507 -2.658906 -0.243954 23 1 0 -4.491810 -1.532035 1.655397 24 1 0 -3.812451 0.759520 2.268285 25 1 0 -2.060021 1.905999 0.994329 26 8 0 -0.245889 0.356237 -2.295724 27 1 0 -0.929509 0.420143 -2.948971 28 1 0 -1.040847 2.005004 -1.392165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9594909 0.3369633 0.3144053 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.3258818350 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865607877 A.U. after 10 cycles Convg = 0.4685D-08 -V/T = 2.0012 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 -0.000012255 0.000001508 -0.000012363 2 6 0.000072519 -0.000051041 0.000038107 3 6 -0.000035929 0.000006437 -0.000024189 4 6 -0.000004041 -0.000044836 0.000003201 5 6 0.000011691 -0.000000997 -0.000012883 6 6 -0.000007272 -0.000008671 0.000017550 7 6 -0.000010964 -0.000005522 0.000014548 8 6 0.000035868 0.000048606 -0.000007467 9 1 -0.000008267 -0.000006970 0.000000920 10 1 -0.000001434 0.000002884 0.000002230 11 1 0.000007865 0.000003818 0.000000523 12 1 0.000001094 -0.000002439 -0.000000110 13 1 0.000007739 0.000011726 0.000032741 14 8 -0.000056891 0.000035285 0.000004109 15 6 0.000037094 0.000012705 -0.000047865 16 6 0.000011759 0.000024155 -0.000014650 17 6 -0.000001830 -0.000015759 0.000055780 18 6 -0.000009289 -0.000005918 -0.000034144 19 6 0.000008952 -0.000013969 -0.000011096 20 6 -0.000011174 -0.000008995 0.000037661 21 1 0.000000790 -0.000010371 -0.000012870 22 1 -0.000000647 -0.000003949 -0.000000236 23 1 -0.000001168 -0.000003653 0.000001200 24 1 -0.000003379 0.000001569 -0.000007541 25 1 -0.000003551 0.000004491 0.000007498 26 8 -0.000043195 0.000023382 0.000056122 27 1 0.000000638 0.000000238 -0.000078017 28 1 0.000015278 0.000006286 -0.000008758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078017 RMS 0.000023972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137399 RMS 0.000023052 Search for a local minimum. Step number 25 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -1.44D-06 DEPred=-1.50D-06 R= 9.65D-01 SS= 1.41D+00 RLast= 2.06D-02 DXNew= 2.4970D+00 6.1677D-02 Trust test= 9.65D-01 RLast= 2.06D-02 DXMaxT set to 1.48D+00 ITU= 1 1 0 1 1 1 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 1 ITU= 0 1 1 0 0 Eigenvalues --- 0.00130 0.00207 0.00450 0.00828 0.01379 Eigenvalues --- 0.01521 0.01733 0.01762 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01771 Eigenvalues --- 0.01775 0.01790 0.01794 0.01865 0.02011 Eigenvalues --- 0.02253 0.02531 0.05330 0.06022 0.07214 Eigenvalues --- 0.08579 0.15617 0.15954 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16008 0.16017 0.16055 Eigenvalues --- 0.16121 0.16878 0.19809 0.20331 0.21985 Eigenvalues --- 0.22010 0.22037 0.22150 0.23620 0.23678 Eigenvalues --- 0.24723 0.26772 0.27868 0.28890 0.31366 Eigenvalues --- 0.33945 0.34399 0.34488 0.34779 0.34803 Eigenvalues --- 0.34812 0.34813 0.34813 0.34817 0.34826 Eigenvalues --- 0.35057 0.35770 0.36559 0.37907 0.38329 Eigenvalues --- 0.39171 0.39560 0.40753 0.41081 0.41669 Eigenvalues --- 0.41720 0.41832 0.41839 0.43498 0.44573 Eigenvalues --- 0.47457 0.54106 0.78824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.62750272D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87569 0.05833 0.13468 -0.01146 -0.05724 Iteration 1 RMS(Cart)= 0.01060290 RMS(Int)= 0.00003086 Iteration 2 RMS(Cart)= 0.00005206 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90167 0.00006 -0.00007 0.00009 0.00001 2.90168 R2 2.88491 0.00001 0.00024 -0.00010 0.00013 2.88504 R3 2.64671 -0.00004 -0.00009 0.00004 -0.00004 2.64667 R4 2.04777 0.00000 0.00002 0.00000 0.00002 2.04780 R5 2.82958 0.00002 -0.00028 0.00001 -0.00027 2.82932 R6 2.26227 0.00007 0.00008 0.00000 0.00008 2.26235 R7 2.62829 0.00003 -0.00006 0.00004 -0.00002 2.62826 R8 2.63543 0.00002 -0.00004 -0.00001 -0.00005 2.63538 R9 2.61864 0.00001 -0.00001 -0.00002 -0.00003 2.61860 R10 2.02106 -0.00003 0.00003 0.00001 0.00003 2.02109 R11 2.61520 0.00002 0.00004 0.00004 0.00008 2.61529 R12 2.03166 0.00000 -0.00001 0.00000 0.00000 2.03166 R13 2.62221 0.00001 0.00002 0.00000 0.00003 2.62223 R14 2.03264 0.00000 0.00000 0.00000 0.00001 2.03265 R15 2.60950 0.00001 0.00002 0.00003 0.00005 2.60954 R16 2.03165 0.00000 0.00000 0.00000 0.00001 2.03165 R17 2.02699 0.00000 0.00003 0.00000 0.00003 2.02702 R18 2.63176 0.00000 0.00009 0.00001 0.00010 2.63186 R19 2.62011 0.00003 -0.00004 0.00002 -0.00002 2.62009 R20 2.61224 0.00002 -0.00003 0.00003 0.00001 2.61224 R21 2.03215 0.00001 -0.00002 0.00001 -0.00001 2.03214 R22 2.62230 0.00001 0.00006 0.00000 0.00006 2.62236 R23 2.03207 0.00000 0.00001 0.00000 0.00001 2.03208 R24 2.61258 0.00001 -0.00007 0.00004 -0.00003 2.61255 R25 2.03200 0.00000 0.00000 0.00000 0.00001 2.03201 R26 2.62320 0.00002 0.00009 -0.00001 0.00008 2.62328 R27 2.03246 0.00000 0.00001 0.00000 0.00001 2.03247 R28 2.02888 0.00000 -0.00004 0.00008 0.00004 2.02893 R29 1.79091 0.00008 0.00006 0.00003 0.00009 1.79100 A1 1.93715 0.00001 0.00050 0.00028 0.00078 1.93793 A2 1.92209 0.00003 -0.00036 -0.00026 -0.00061 1.92148 A3 1.80748 -0.00002 -0.00012 0.00006 -0.00006 1.80742 A4 1.97951 -0.00001 0.00014 -0.00013 0.00001 1.97952 A5 1.89218 0.00001 -0.00010 0.00000 -0.00010 1.89208 A6 1.91732 -0.00002 -0.00009 0.00008 -0.00001 1.91731 A7 2.14519 0.00014 -0.00035 -0.00004 -0.00039 2.14480 A8 2.03373 -0.00008 0.00028 0.00005 0.00033 2.03406 A9 2.10373 -0.00006 0.00010 0.00001 0.00011 2.10384 A10 2.16329 0.00008 -0.00039 -0.00003 -0.00042 2.16287 A11 2.04044 -0.00005 0.00028 0.00002 0.00030 2.04074 A12 2.07924 -0.00002 0.00009 0.00002 0.00011 2.07934 A13 2.09800 0.00001 0.00001 -0.00001 0.00000 2.09800 A14 2.10129 0.00001 0.00008 -0.00001 0.00007 2.10136 A15 2.08386 -0.00002 -0.00009 0.00002 -0.00007 2.08379 A16 2.09782 0.00001 -0.00007 -0.00001 -0.00008 2.09774 A17 2.08876 0.00000 0.00005 0.00001 0.00006 2.08882 A18 2.09660 0.00000 0.00002 0.00000 0.00002 2.09662 A19 2.09458 0.00000 0.00005 0.00001 0.00006 2.09464 A20 2.09419 0.00000 -0.00002 -0.00002 -0.00004 2.09415 A21 2.09441 0.00000 -0.00002 0.00000 -0.00002 2.09439 A22 2.09170 0.00000 -0.00002 -0.00001 -0.00002 2.09168 A23 2.09752 0.00000 0.00000 0.00001 0.00001 2.09752 A24 2.09396 0.00000 0.00002 0.00000 0.00002 2.09398 A25 2.10500 0.00002 -0.00006 -0.00001 -0.00007 2.10493 A26 2.07389 -0.00001 0.00000 0.00001 0.00001 2.07391 A27 2.10429 -0.00001 0.00006 0.00000 0.00006 2.10435 A28 2.08128 -0.00004 -0.00016 0.00018 0.00002 2.08129 A29 2.12490 0.00006 0.00021 -0.00017 0.00004 2.12494 A30 2.07686 -0.00001 -0.00006 -0.00001 -0.00007 2.07680 A31 2.10354 0.00001 -0.00001 -0.00001 -0.00001 2.10353 A32 2.08713 0.00000 -0.00001 0.00006 0.00004 2.08718 A33 2.09250 0.00000 0.00002 -0.00005 -0.00003 2.09246 A34 2.09792 0.00001 0.00007 0.00000 0.00006 2.09799 A35 2.08934 0.00000 -0.00007 0.00003 -0.00004 2.08930 A36 2.09592 0.00000 0.00000 -0.00003 -0.00003 2.09589 A37 2.08664 0.00000 -0.00007 0.00002 -0.00005 2.08658 A38 2.09770 0.00000 0.00005 -0.00003 0.00002 2.09772 A39 2.09885 0.00000 0.00003 0.00001 0.00004 2.09888 A40 2.09927 0.00000 0.00003 -0.00003 0.00000 2.09927 A41 2.09630 0.00000 0.00000 0.00002 0.00002 2.09631 A42 2.08761 0.00000 -0.00003 0.00001 -0.00002 2.08760 A43 2.10213 0.00001 0.00004 0.00003 0.00007 2.10219 A44 2.09337 0.00001 0.00000 0.00005 0.00005 2.09341 A45 2.08769 -0.00002 -0.00004 -0.00008 -0.00012 2.08758 A46 1.90472 -0.00001 0.00009 0.00007 0.00016 1.90488 D1 1.47030 0.00000 0.00144 0.00090 0.00234 1.47264 D2 -1.63619 -0.00001 0.00033 0.00036 0.00069 -1.63550 D3 -0.73649 -0.00002 0.00116 0.00106 0.00221 -0.73428 D4 2.44020 -0.00003 0.00004 0.00052 0.00057 2.44076 D5 -2.78584 0.00000 0.00149 0.00106 0.00255 -2.78330 D6 0.39085 0.00000 0.00038 0.00052 0.00090 0.39175 D7 1.11646 -0.00003 -0.00707 0.00052 -0.00655 1.10991 D8 -2.04387 -0.00002 -0.00761 0.00063 -0.00699 -2.05085 D9 -2.99206 0.00001 -0.00705 0.00030 -0.00675 -2.99881 D10 0.13079 0.00002 -0.00759 0.00041 -0.00718 0.12361 D11 -0.85761 -0.00002 -0.00714 0.00030 -0.00684 -0.86444 D12 2.26525 -0.00001 -0.00768 0.00041 -0.00727 2.25798 D13 -2.82172 0.00002 0.00568 -0.00033 0.00535 -2.81637 D14 1.27869 -0.00001 0.00519 -0.00040 0.00479 1.28349 D15 -0.84175 0.00000 0.00529 -0.00036 0.00493 -0.83682 D16 -0.08463 -0.00003 -0.01128 -0.00253 -0.01381 -0.09844 D17 3.07964 -0.00003 -0.01050 -0.00284 -0.01334 3.06630 D18 3.02050 -0.00002 -0.01012 -0.00197 -0.01210 3.00840 D19 -0.09842 -0.00002 -0.00934 -0.00228 -0.01162 -0.11004 D20 -3.11470 0.00000 0.00086 -0.00009 0.00077 -3.11394 D21 0.03609 0.00001 0.00062 -0.00022 0.00039 0.03649 D22 0.00374 0.00000 0.00006 0.00022 0.00028 0.00402 D23 -3.12865 0.00000 -0.00018 0.00009 -0.00009 -3.12874 D24 3.12316 -0.00001 -0.00054 -0.00001 -0.00056 3.12261 D25 -0.01710 0.00000 -0.00036 0.00027 -0.00009 -0.01719 D26 0.00310 -0.00001 0.00020 -0.00030 -0.00010 0.00301 D27 -3.13716 0.00000 0.00038 -0.00001 0.00037 -3.13679 D28 -0.00723 0.00000 -0.00025 -0.00002 -0.00027 -0.00751 D29 3.13824 0.00000 -0.00031 -0.00004 -0.00035 3.13789 D30 3.12525 0.00000 -0.00001 0.00011 0.00010 3.12534 D31 -0.01247 0.00000 -0.00007 0.00009 0.00003 -0.01244 D32 0.00387 0.00000 0.00017 -0.00010 0.00007 0.00395 D33 -3.13743 0.00000 0.00020 0.00009 0.00029 -3.13714 D34 3.14157 0.00000 0.00023 -0.00008 0.00015 -3.14147 D35 0.00027 0.00000 0.00025 0.00011 0.00036 0.00064 D36 0.00295 0.00000 0.00009 0.00002 0.00011 0.00306 D37 -3.14149 0.00000 0.00001 0.00015 0.00016 -3.14133 D38 -3.13894 -0.00001 0.00007 -0.00017 -0.00010 -3.13904 D39 -0.00019 0.00000 -0.00001 -0.00004 -0.00006 -0.00025 D40 -0.00645 0.00001 -0.00028 0.00018 -0.00010 -0.00655 D41 3.13379 0.00000 -0.00046 -0.00011 -0.00057 3.13322 D42 3.13799 0.00000 -0.00020 0.00005 -0.00015 3.13784 D43 -0.00496 -0.00001 -0.00038 -0.00024 -0.00062 -0.00558 D44 3.12770 0.00001 -0.00031 -0.00002 -0.00033 3.12737 D45 -0.01928 0.00000 -0.00049 0.00001 -0.00048 -0.01976 D46 0.00432 0.00000 0.00022 -0.00013 0.00009 0.00441 D47 3.14053 -0.00001 0.00003 -0.00010 -0.00006 3.14047 D48 -3.12402 0.00001 0.00057 0.00020 0.00077 -3.12325 D49 0.01790 -0.00001 0.00023 0.00028 0.00051 0.01841 D50 -0.00112 0.00001 0.00003 0.00031 0.00034 -0.00078 D51 3.14080 0.00000 -0.00031 0.00039 0.00008 3.14088 D52 -0.00423 -0.00001 -0.00032 -0.00026 -0.00058 -0.00481 D53 3.13987 0.00000 -0.00012 0.00012 0.00001 3.13988 D54 -3.14042 -0.00001 -0.00014 -0.00029 -0.00043 -3.14085 D55 0.00368 0.00001 0.00007 0.00009 0.00016 0.00384 D56 0.00088 0.00002 0.00017 0.00046 0.00064 0.00152 D57 -3.13929 0.00001 0.00012 0.00014 0.00026 -3.13902 D58 3.13995 0.00000 -0.00003 0.00008 0.00005 3.14000 D59 -0.00021 -0.00001 -0.00008 -0.00024 -0.00032 -0.00054 D60 0.00232 0.00000 0.00007 -0.00029 -0.00021 0.00211 D61 -3.14084 -0.00001 0.00002 -0.00029 -0.00027 -3.14111 D62 -3.14070 0.00000 0.00012 0.00004 0.00016 -3.14054 D63 -0.00067 0.00000 0.00007 0.00004 0.00010 -0.00057 D64 -0.00219 -0.00001 -0.00017 -0.00010 -0.00028 -0.00247 D65 3.13907 0.00000 0.00017 -0.00018 -0.00002 3.13905 D66 3.14095 -0.00001 -0.00012 -0.00010 -0.00022 3.14073 D67 -0.00097 0.00001 0.00023 -0.00018 0.00004 -0.00093 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.036856 0.001800 NO RMS Displacement 0.010605 0.001200 NO Predicted change in Energy=-6.813585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423636 0.110213 -0.533500 2 6 0 0.298199 0.644181 0.900696 3 6 0 1.215707 0.225446 2.007257 4 6 0 2.188204 -0.760420 1.878060 5 6 0 2.974855 -1.110270 2.963862 6 6 0 2.803484 -0.474444 4.181103 7 6 0 1.838619 0.513318 4.318475 8 6 0 1.048490 0.856986 3.239354 9 1 0 0.293991 1.613451 3.334596 10 1 0 1.703384 1.009141 5.262784 11 1 0 3.418723 -0.745759 5.020657 12 1 0 3.721781 -1.875903 2.855418 13 1 0 2.341637 -1.249553 0.939407 14 8 0 -0.605305 1.400429 1.112887 15 6 0 -0.297488 -1.226830 -0.685477 16 6 0 -1.677855 -1.279532 -0.508053 17 6 0 -2.359655 -2.472909 -0.655905 18 6 0 -1.673671 -3.632241 -0.989170 19 6 0 -0.303893 -3.585811 -1.170453 20 6 0 0.382156 -2.388681 -1.017956 21 1 0 1.446259 -2.365393 -1.158992 22 1 0 0.236683 -4.478859 -1.429330 23 1 0 -2.204599 -4.559935 -1.106437 24 1 0 -3.425308 -2.498921 -0.514323 25 1 0 -2.214437 -0.384330 -0.249032 26 8 0 1.770962 0.062260 -0.912937 27 1 0 1.826211 0.015061 -1.857902 28 1 0 -0.099697 0.850662 -1.126924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535505 0.000000 3 C 2.663851 1.497210 0.000000 4 C 3.112446 2.549561 1.390817 0.000000 5 C 4.497759 3.807787 2.407038 1.385706 0.000000 6 C 5.313472 4.276546 2.781454 2.400908 1.383951 7 C 5.070142 3.751165 2.410937 2.774931 2.400426 8 C 3.896478 2.465267 1.394585 2.401681 2.767106 9 H 4.151952 2.619804 2.130246 3.368205 3.839679 10 H 6.003560 4.597342 3.383853 3.850033 3.375439 11 H 6.368037 5.351980 3.857084 3.374954 2.135485 12 H 5.129053 4.678962 3.378676 2.133399 1.075106 13 H 2.774373 2.786282 2.140945 1.069515 2.125742 14 O 2.331087 1.197186 2.344476 3.613648 4.748396 15 C 1.526696 2.524177 3.413163 3.601101 4.903008 16 C 2.519584 3.096777 4.118791 4.572682 5.807800 17 C 3.799238 4.382173 5.211215 5.480568 6.589120 18 C 4.314197 5.074214 5.675282 5.602004 6.602696 19 C 3.820419 4.748158 5.189673 4.846320 5.828469 20 C 2.545759 3.589781 4.084162 3.781528 4.920497 21 H 2.750568 3.823335 4.097649 3.514271 4.572730 22 H 4.679428 5.628351 5.907546 5.345470 6.176172 23 H 5.389449 6.113542 6.655332 6.529951 7.436011 24 H 4.649980 5.074038 5.943025 6.344872 7.415403 25 H 2.699060 2.948397 4.150729 4.903999 6.146416 26 O 1.400557 2.407681 2.976990 2.939482 4.225370 27 H 1.931401 3.215661 3.918728 3.832730 5.082829 28 H 1.083649 2.076583 3.456049 4.106093 5.480205 6 7 8 9 10 6 C 0.000000 7 C 1.387627 0.000000 8 C 2.395747 1.380911 0.000000 9 H 3.372452 2.136396 1.072650 0.000000 10 H 2.140392 1.075104 2.132207 2.463633 0.000000 11 H 1.075631 2.138939 3.370436 4.262936 2.465905 12 H 2.136538 3.375679 3.842210 4.914768 4.265304 13 H 3.364920 3.844326 3.376313 4.257532 4.919416 14 O 4.954689 4.127412 2.748132 2.406264 4.764955 15 C 5.819425 5.712320 4.643085 4.957624 6.662196 16 C 6.535958 6.235004 5.103011 5.198411 7.069183 17 C 7.351770 7.161531 6.154405 6.297959 7.978963 18 C 7.533148 7.595587 6.741197 7.077001 8.487277 19 C 6.926438 7.177851 6.404200 6.905451 8.156549 20 C 6.046267 6.246629 5.394723 5.913505 7.262130 21 H 5.825320 6.200288 5.466936 6.111567 7.258980 22 H 7.355322 7.779800 7.136307 7.733984 8.778026 23 H 8.350461 8.456665 7.668867 8.004775 9.319545 24 H 8.058745 7.754898 6.735508 6.749738 8.484394 25 H 6.694307 6.172127 4.935219 4.808922 6.904433 26 O 5.225265 5.251257 4.288947 4.757013 6.248253 27 H 6.137121 6.196454 5.224528 5.644872 7.190788 28 H 6.193506 5.789926 4.514726 4.543347 6.641128 11 12 13 14 15 11 H 0.000000 12 H 2.461164 0.000000 13 H 4.250944 2.442992 0.000000 14 O 6.005797 5.700390 3.966985 0.000000 15 C 6.826538 5.395717 3.099314 3.198649 0.000000 16 C 7.538346 6.389418 4.272277 3.310589 1.392720 17 C 8.282275 7.047672 5.113098 4.605336 2.409589 18 C 8.389415 6.853940 5.051665 5.557681 2.787851 19 C 7.762320 5.944533 4.111987 5.492457 2.408326 20 C 6.955917 5.139948 2.994737 4.457906 1.386491 21 H 6.685947 4.640376 2.539700 4.853016 2.135696 22 H 8.103317 6.105764 4.524396 6.460483 3.378513 23 H 9.149370 7.617237 5.984344 6.558131 3.863142 24 H 8.974984 7.926171 6.077162 5.079877 3.380941 25 H 7.722224 6.863023 4.787359 2.762153 2.138921 26 O 6.210922 4.665048 2.340449 3.397249 2.447852 27 H 7.101374 5.420731 3.112852 4.081311 2.725247 28 H 7.260895 6.156046 3.826322 2.361067 2.133066 16 17 18 19 20 16 C 0.000000 17 C 1.382339 0.000000 18 C 2.401403 1.387692 0.000000 19 C 2.765044 2.393631 1.382502 0.000000 20 C 2.394548 2.766894 2.402852 1.388178 0.000000 21 H 3.370891 3.840526 3.371604 2.133678 1.073661 22 H 3.840560 3.370904 2.135405 1.075534 2.135236 23 H 3.375881 2.140724 1.075291 2.136750 3.378383 24 H 2.130854 1.075331 2.139655 3.369728 3.842210 25 H 1.075360 2.132791 3.374783 3.840401 3.369119 26 O 3.722724 4.853365 5.051797 4.204731 2.819029 27 H 3.971969 5.015602 5.129004 4.239836 2.927248 28 H 2.722372 4.046653 4.753188 4.441383 3.276798 21 22 23 24 25 21 H 0.000000 22 H 2.450081 0.000000 23 H 4.259993 2.463877 0.000000 24 H 4.915851 4.262343 2.467491 0.000000 25 H 4.260673 4.915919 4.262736 2.451139 0.000000 26 O 2.461600 4.821041 6.099772 5.806872 4.064925 27 H 2.509861 4.785979 6.143510 5.975262 4.367471 28 H 3.568476 5.348682 5.805652 4.759693 2.601543 26 27 28 26 O 0.000000 27 H 0.947755 0.000000 28 H 2.041258 2.222988 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653847 1.024177 -1.134314 2 6 0 0.559871 1.335120 -0.246632 3 6 0 1.665819 0.354299 -0.008918 4 6 0 1.651186 -0.958385 -0.468286 5 6 0 2.703360 -1.811248 -0.175481 6 6 0 3.779330 -1.359263 0.568372 7 6 0 3.804767 -0.050020 1.027443 8 6 0 2.752929 0.798398 0.743302 9 1 0 2.756959 1.810406 1.098834 10 1 0 4.639400 0.303960 1.605313 11 1 0 4.596206 -2.022943 0.790240 12 1 0 2.681707 -2.825298 -0.531974 13 1 0 0.833176 -1.316741 -1.056761 14 8 0 0.570739 2.405809 0.288869 15 6 0 -1.729389 0.276770 -0.349845 16 6 0 -2.348884 0.907635 0.726214 17 6 0 -3.337825 0.261675 1.444263 18 6 0 -3.727882 -1.023454 1.094993 19 6 0 -3.119515 -1.653711 0.025424 20 6 0 -2.123310 -1.007391 -0.693522 21 1 0 -1.656452 -1.507828 -1.520781 22 1 0 -3.415164 -2.649525 -0.253360 23 1 0 -4.498835 -1.524801 1.652248 24 1 0 -3.806291 0.760507 2.273748 25 1 0 -2.050087 1.903228 1.001735 26 8 0 -0.243114 0.353664 -2.293309 27 1 0 -0.923808 0.421423 -2.949285 28 1 0 -1.037462 2.004212 -1.392512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9615120 0.3366636 0.3139906 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.2678802661 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865608475 A.U. after 10 cycles Convg = 0.6120D-08 -V/T = 2.0012 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 0.000002277 -0.000011828 -0.000008495 2 6 -0.000012896 -0.000001374 0.000005956 3 6 0.000016747 0.000010210 -0.000001868 4 6 0.000012153 0.000018993 0.000001235 5 6 -0.000009184 -0.000002566 -0.000001155 6 6 -0.000001747 0.000010587 0.000002386 7 6 0.000016081 -0.000003850 0.000000357 8 6 -0.000022083 -0.000020107 -0.000006644 9 1 0.000001724 0.000003348 0.000001746 10 1 -0.000000854 0.000000050 -0.000000114 11 1 -0.000001706 -0.000002052 -0.000000141 12 1 0.000000817 0.000000874 -0.000000056 13 1 -0.000005835 -0.000008130 -0.000004995 14 8 0.000012635 0.000000064 -0.000000703 15 6 -0.000011192 0.000021546 0.000006767 16 6 0.000020987 0.000000099 0.000004642 17 6 -0.000001692 -0.000004873 -0.000026932 18 6 -0.000004134 -0.000000152 0.000020538 19 6 0.000003553 0.000003051 0.000000607 20 6 0.000005898 -0.000015596 -0.000013375 21 1 -0.000003457 0.000002950 0.000003934 22 1 -0.000001254 0.000000402 -0.000002076 23 1 -0.000000294 -0.000000040 -0.000002521 24 1 0.000001412 0.000000144 0.000004478 25 1 -0.000002890 0.000000636 0.000000798 26 8 -0.000013184 -0.000007726 0.000015965 27 1 -0.000001253 -0.000001723 0.000001937 28 1 -0.000000631 0.000007062 -0.000002275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026932 RMS 0.000008765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018416 RMS 0.000005137 Search for a local minimum. Step number 26 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -5.98D-07 DEPred=-6.81D-07 R= 8.77D-01 Trust test= 8.77D-01 RLast= 3.22D-02 DXMaxT set to 1.48D+00 ITU= 0 1 1 0 1 1 1 0 1 1 1 1 -1 1 0 1 -1 1 1 -1 ITU= 1 0 1 1 0 0 Eigenvalues --- 0.00135 0.00208 0.00448 0.00953 0.01371 Eigenvalues --- 0.01530 0.01735 0.01762 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01772 Eigenvalues --- 0.01780 0.01790 0.01800 0.01860 0.01995 Eigenvalues --- 0.02244 0.02569 0.05313 0.06020 0.07180 Eigenvalues --- 0.08567 0.15648 0.15956 0.15980 0.15997 Eigenvalues --- 0.16001 0.16002 0.16008 0.16017 0.16057 Eigenvalues --- 0.16111 0.16882 0.19718 0.20252 0.21985 Eigenvalues --- 0.22003 0.22037 0.22153 0.23589 0.23642 Eigenvalues --- 0.24720 0.26620 0.27809 0.28805 0.31088 Eigenvalues --- 0.33964 0.34384 0.34460 0.34778 0.34802 Eigenvalues --- 0.34812 0.34813 0.34813 0.34817 0.34825 Eigenvalues --- 0.34991 0.35783 0.36514 0.37920 0.38309 Eigenvalues --- 0.39206 0.39578 0.40740 0.41061 0.41676 Eigenvalues --- 0.41726 0.41828 0.41840 0.43514 0.44473 Eigenvalues --- 0.47680 0.53589 0.78836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.08646834D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70351 0.28357 -0.01736 0.02872 0.00157 Iteration 1 RMS(Cart)= 0.00211226 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90168 0.00000 0.00000 0.00002 0.00002 2.90170 R2 2.88504 -0.00001 -0.00003 -0.00002 -0.00005 2.88499 R3 2.64667 -0.00002 -0.00001 -0.00004 -0.00004 2.64663 R4 2.04780 0.00001 0.00000 0.00001 0.00001 2.04781 R5 2.82932 -0.00001 0.00006 -0.00001 0.00005 2.82937 R6 2.26235 -0.00001 -0.00001 0.00000 -0.00001 2.26235 R7 2.62826 -0.00001 0.00000 0.00000 0.00001 2.62827 R8 2.63538 -0.00001 0.00002 -0.00001 0.00001 2.63539 R9 2.61860 0.00000 0.00001 0.00000 0.00001 2.61861 R10 2.02109 0.00001 -0.00001 0.00001 0.00000 2.02109 R11 2.61529 0.00000 -0.00002 0.00001 -0.00001 2.61528 R12 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 R13 2.62223 -0.00001 -0.00001 -0.00001 -0.00002 2.62222 R14 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 R15 2.60954 0.00001 -0.00001 0.00002 0.00001 2.60955 R16 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 R17 2.02702 0.00000 -0.00001 0.00001 0.00000 2.02701 R18 2.63186 -0.00001 -0.00003 -0.00002 -0.00005 2.63181 R19 2.62009 0.00001 0.00001 0.00003 0.00004 2.62013 R20 2.61224 0.00001 0.00000 0.00002 0.00002 2.61226 R21 2.03214 0.00000 0.00000 0.00001 0.00001 2.03214 R22 2.62236 -0.00001 -0.00002 0.00000 -0.00002 2.62234 R23 2.03208 0.00000 0.00000 0.00000 0.00000 2.03208 R24 2.61255 0.00000 0.00001 0.00001 0.00002 2.61257 R25 2.03201 0.00000 0.00000 0.00000 0.00000 2.03201 R26 2.62328 0.00000 -0.00002 0.00001 -0.00002 2.62326 R27 2.03247 0.00000 0.00000 0.00000 0.00000 2.03246 R28 2.02893 0.00000 -0.00001 0.00000 -0.00001 2.02891 R29 1.79100 0.00000 -0.00002 0.00003 0.00001 1.79101 A1 1.93793 0.00002 -0.00018 0.00005 -0.00013 1.93780 A2 1.92148 -0.00001 0.00016 -0.00005 0.00012 1.92159 A3 1.80742 0.00000 0.00000 0.00000 0.00000 1.80742 A4 1.97952 -0.00001 -0.00001 -0.00002 -0.00003 1.97949 A5 1.89208 0.00000 0.00003 0.00003 0.00006 1.89215 A6 1.91731 0.00001 0.00000 -0.00001 -0.00002 1.91729 A7 2.14480 -0.00002 0.00013 0.00000 0.00013 2.14493 A8 2.03406 0.00001 -0.00010 0.00000 -0.00010 2.03396 A9 2.10384 0.00001 -0.00004 0.00000 -0.00004 2.10380 A10 2.16287 -0.00001 0.00011 0.00001 0.00012 2.16300 A11 2.04074 0.00000 -0.00008 -0.00002 -0.00009 2.04065 A12 2.07934 0.00000 -0.00004 0.00000 -0.00003 2.07931 A13 2.09800 0.00000 0.00001 -0.00001 0.00000 2.09800 A14 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A15 2.08379 0.00000 0.00000 0.00001 0.00001 2.08380 A16 2.09774 0.00000 0.00002 0.00001 0.00003 2.09777 A17 2.08882 0.00000 -0.00002 0.00000 -0.00002 2.08880 A18 2.09662 0.00000 0.00000 -0.00001 -0.00001 2.09661 A19 2.09464 0.00000 -0.00002 0.00000 -0.00002 2.09462 A20 2.09415 0.00000 0.00001 0.00000 0.00001 2.09416 A21 2.09439 0.00000 0.00001 0.00001 0.00001 2.09441 A22 2.09168 0.00000 0.00001 0.00000 0.00001 2.09169 A23 2.09752 0.00000 0.00000 0.00000 0.00001 2.09753 A24 2.09398 0.00000 -0.00001 0.00000 -0.00001 2.09396 A25 2.10493 0.00000 0.00002 0.00000 0.00002 2.10495 A26 2.07391 0.00000 0.00000 0.00001 0.00000 2.07391 A27 2.10435 0.00000 -0.00002 -0.00001 -0.00003 2.10432 A28 2.08129 0.00000 -0.00001 0.00002 0.00001 2.08130 A29 2.12494 0.00000 0.00000 0.00000 0.00000 2.12493 A30 2.07680 0.00000 0.00001 -0.00001 0.00000 2.07679 A31 2.10353 0.00000 0.00000 0.00000 0.00001 2.10354 A32 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A33 2.09246 0.00000 0.00000 -0.00001 -0.00001 2.09245 A34 2.09799 0.00000 -0.00001 0.00001 0.00000 2.09799 A35 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A36 2.09589 0.00000 0.00001 -0.00001 0.00001 2.09590 A37 2.08658 0.00000 0.00001 0.00000 0.00000 2.08658 A38 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A39 2.09888 0.00000 -0.00001 0.00000 -0.00001 2.09888 A40 2.09927 0.00000 0.00000 -0.00001 0.00000 2.09927 A41 2.09631 0.00000 -0.00001 0.00000 -0.00001 2.09631 A42 2.08760 0.00000 0.00000 0.00001 0.00001 2.08761 A43 2.10219 0.00000 -0.00002 0.00001 0.00000 2.10219 A44 2.09341 0.00000 -0.00002 0.00000 -0.00002 2.09339 A45 2.08758 0.00000 0.00004 -0.00002 0.00002 2.08760 A46 1.90488 0.00000 -0.00003 -0.00002 -0.00004 1.90484 D1 1.47264 0.00000 -0.00047 0.00041 -0.00006 1.47258 D2 -1.63550 0.00000 -0.00009 0.00026 0.00018 -1.63532 D3 -0.73428 0.00001 -0.00044 0.00043 -0.00001 -0.73429 D4 2.44076 0.00001 -0.00006 0.00028 0.00023 2.44099 D5 -2.78330 0.00001 -0.00051 0.00047 -0.00004 -2.78334 D6 0.39175 0.00000 -0.00013 0.00032 0.00019 0.39194 D7 1.10991 0.00001 0.00120 0.00006 0.00126 1.11117 D8 -2.05085 0.00001 0.00126 0.00013 0.00139 -2.04946 D9 -2.99881 0.00000 0.00127 0.00002 0.00129 -2.99753 D10 0.12361 -0.00001 0.00133 0.00009 0.00142 0.12503 D11 -0.86444 0.00000 0.00128 0.00001 0.00129 -0.86316 D12 2.25798 0.00000 0.00134 0.00008 0.00142 2.25940 D13 -2.81637 0.00000 -0.00098 -0.00018 -0.00115 -2.81752 D14 1.28349 0.00000 -0.00086 -0.00019 -0.00105 1.28244 D15 -0.83682 0.00000 -0.00089 -0.00021 -0.00110 -0.83791 D16 -0.09844 0.00000 0.00301 -0.00047 0.00255 -0.09589 D17 3.06630 0.00001 0.00292 -0.00037 0.00255 3.06885 D18 3.00840 0.00001 0.00262 -0.00031 0.00231 3.01071 D19 -0.11004 0.00001 0.00252 -0.00021 0.00231 -0.10773 D20 -3.11394 0.00000 -0.00016 0.00004 -0.00012 -3.11406 D21 0.03649 0.00000 -0.00013 -0.00003 -0.00016 0.03633 D22 0.00402 0.00000 -0.00006 -0.00006 -0.00012 0.00390 D23 -3.12874 -0.00001 -0.00003 -0.00013 -0.00016 -3.12890 D24 3.12261 0.00000 0.00013 0.00001 0.00014 3.12275 D25 -0.01719 0.00000 0.00001 -0.00002 -0.00001 -0.01720 D26 0.00301 0.00000 0.00004 0.00011 0.00014 0.00315 D27 -3.13679 0.00000 -0.00009 0.00007 -0.00001 -3.13680 D28 -0.00751 0.00000 0.00005 -0.00003 0.00002 -0.00748 D29 3.13789 0.00000 0.00005 0.00003 0.00007 3.13797 D30 3.12534 0.00000 0.00002 0.00004 0.00006 3.12540 D31 -0.01244 0.00000 0.00002 0.00010 0.00011 -0.01233 D32 0.00395 0.00000 -0.00001 0.00007 0.00006 0.00401 D33 -3.13714 0.00000 -0.00007 0.00004 -0.00003 -3.13717 D34 -3.14147 0.00000 -0.00001 0.00002 0.00001 -3.14146 D35 0.00064 0.00000 -0.00007 -0.00001 -0.00009 0.00055 D36 0.00306 0.00000 -0.00002 -0.00002 -0.00004 0.00302 D37 -3.14133 0.00000 -0.00004 -0.00005 -0.00009 -3.14142 D38 -3.13904 0.00000 0.00005 0.00001 0.00005 -3.13899 D39 -0.00025 0.00000 0.00002 -0.00002 0.00000 -0.00025 D40 -0.00655 0.00000 0.00000 -0.00007 -0.00006 -0.00661 D41 3.13322 0.00000 0.00013 -0.00003 0.00010 3.13331 D42 3.13784 0.00000 0.00003 -0.00004 -0.00001 3.13783 D43 -0.00558 0.00000 0.00015 -0.00001 0.00015 -0.00543 D44 3.12737 0.00000 0.00007 0.00002 0.00009 3.12746 D45 -0.01976 0.00000 0.00008 0.00001 0.00009 -0.01968 D46 0.00441 0.00000 0.00001 -0.00005 -0.00004 0.00438 D47 3.14047 0.00000 0.00002 -0.00006 -0.00004 3.14043 D48 -3.12325 0.00000 -0.00016 -0.00002 -0.00017 -3.12343 D49 0.01841 0.00000 -0.00012 -0.00002 -0.00014 0.01827 D50 -0.00078 0.00000 -0.00009 0.00005 -0.00004 -0.00083 D51 3.14088 0.00000 -0.00006 0.00005 -0.00001 3.14087 D52 -0.00481 0.00001 0.00012 0.00004 0.00016 -0.00465 D53 3.13988 0.00000 -0.00003 -0.00001 -0.00004 3.13984 D54 -3.14085 0.00000 0.00011 0.00005 0.00016 -3.14068 D55 0.00384 0.00000 -0.00003 0.00000 -0.00003 0.00381 D56 0.00152 -0.00001 -0.00016 -0.00004 -0.00020 0.00132 D57 -3.13902 0.00000 -0.00006 0.00003 -0.00002 -3.13905 D58 3.14000 0.00000 -0.00002 0.00001 -0.00001 3.14000 D59 -0.00054 0.00000 0.00009 0.00008 0.00017 -0.00037 D60 0.00211 0.00000 0.00008 0.00004 0.00012 0.00223 D61 -3.14111 0.00000 0.00008 0.00005 0.00014 -3.14097 D62 -3.14054 0.00000 -0.00003 -0.00003 -0.00006 -3.14060 D63 -0.00057 0.00000 -0.00002 -0.00002 -0.00004 -0.00061 D64 -0.00247 0.00000 0.00005 -0.00005 0.00000 -0.00247 D65 3.13905 0.00000 0.00001 -0.00005 -0.00003 3.13902 D66 3.14073 0.00000 0.00004 -0.00006 -0.00001 3.14072 D67 -0.00093 0.00000 0.00001 -0.00005 -0.00005 -0.00097 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006978 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-4.790120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423832 0.110202 -0.533893 2 6 0 0.298777 0.644261 0.900315 3 6 0 1.216264 0.225415 2.006886 4 6 0 2.190500 -0.758657 1.877063 5 6 0 2.977033 -1.108578 2.962931 6 6 0 2.803815 -0.474637 4.180889 7 6 0 1.837149 0.511256 4.318925 8 6 0 1.047122 0.854972 3.239740 9 1 0 0.291315 1.610063 3.335491 10 1 0 1.700400 1.005574 5.263805 11 1 0 3.418951 -0.746026 5.020494 12 1 0 3.725354 -1.872773 2.853960 13 1 0 2.345330 -1.246350 0.937893 14 8 0 -0.604656 1.400571 1.112569 15 6 0 -0.297670 -1.226650 -0.685493 16 6 0 -1.678184 -1.278694 -0.509219 17 6 0 -2.360312 -2.471948 -0.656667 18 6 0 -1.674456 -3.631842 -0.988187 19 6 0 -0.304503 -3.586067 -1.168379 20 6 0 0.381845 -2.389055 -1.016380 21 1 0 1.446070 -2.366255 -1.156519 22 1 0 0.235954 -4.479543 -1.426024 23 1 0 -2.205624 -4.559442 -1.105118 24 1 0 -3.426090 -2.497442 -0.515948 25 1 0 -2.214663 -0.383078 -0.251401 26 8 0 1.771018 0.061803 -0.913687 27 1 0 1.825930 0.013514 -1.858623 28 1 0 -0.099425 0.850760 -1.127256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535516 0.000000 3 C 2.663978 1.497236 0.000000 4 C 3.112674 2.549673 1.390822 0.000000 5 C 4.498004 3.807871 2.407045 1.385709 0.000000 6 C 5.313711 4.276601 2.781488 2.400924 1.383946 7 C 5.070320 3.751156 2.410960 2.774928 2.400399 8 C 3.896598 2.465224 1.394590 2.401666 2.767076 9 H 4.152020 2.619716 2.130252 3.368197 3.839647 10 H 6.003717 4.597297 3.383867 3.850030 3.375418 11 H 6.368287 5.352034 3.857118 3.374968 2.135486 12 H 5.129307 4.679062 3.378677 2.133392 1.075107 13 H 2.774624 2.786431 2.140941 1.069513 2.125749 14 O 2.331025 1.197184 2.344471 3.613809 4.748491 15 C 1.526670 2.524053 3.413121 3.602319 4.903939 16 C 2.519547 3.097244 4.119583 4.575096 5.809976 17 C 3.799214 4.382431 5.211734 5.483160 6.591473 18 C 4.314174 5.073967 5.674959 5.603815 6.604131 19 C 3.820399 4.747538 5.188683 4.847061 5.828735 20 C 2.545750 3.589098 4.083117 3.781725 4.920319 21 H 2.750541 3.822310 4.095936 3.513000 4.571156 22 H 4.679418 5.627536 5.906141 5.345618 6.175747 23 H 5.389426 6.113289 6.654979 6.531866 7.437568 24 H 4.649950 5.074518 5.943913 6.347910 7.418324 25 H 2.699033 2.949450 4.152275 4.906820 6.149145 26 O 1.400534 2.407769 2.977292 2.938946 4.225214 27 H 1.931357 3.215863 3.919025 3.832037 5.082471 28 H 1.083653 2.076596 3.456145 4.106082 5.480258 6 7 8 9 10 6 C 0.000000 7 C 1.387617 0.000000 8 C 2.395744 1.380914 0.000000 9 H 3.372437 2.136381 1.072649 0.000000 10 H 2.140387 1.075104 2.132204 2.463600 0.000000 11 H 1.075631 2.138938 3.370439 4.262922 2.465912 12 H 2.136530 3.375653 3.842180 4.914738 4.265287 13 H 3.364933 3.844321 3.376300 4.257529 4.919412 14 O 4.954661 4.127228 2.747891 2.405833 4.764668 15 C 5.819485 5.711564 4.642097 4.956022 6.661025 16 C 6.536968 6.234779 5.102404 5.196695 7.068276 17 C 7.352510 7.160635 6.153128 6.295336 7.977125 18 C 7.532742 7.593554 6.738980 7.073614 8.484261 19 C 6.925121 7.175321 6.401659 6.902145 8.153269 20 C 6.045043 6.244613 5.392668 5.911000 7.259671 21 H 5.823196 6.197862 5.464664 6.109232 7.256340 22 H 7.353275 7.776653 7.133330 7.730355 8.774105 23 H 8.349969 8.454362 7.666422 8.001031 9.316094 24 H 8.060009 7.754350 6.734501 6.747168 8.482781 25 H 6.696170 6.172916 4.935593 4.808152 6.904605 26 O 5.225815 5.252296 4.290000 4.758376 6.249568 27 H 6.137610 6.197578 5.225696 5.646488 7.192282 28 H 6.193697 5.790204 4.515002 4.543712 6.641460 11 12 13 14 15 11 H 0.000000 12 H 2.461161 0.000000 13 H 4.250955 2.442987 0.000000 14 O 6.005762 5.700545 3.967256 0.000000 15 C 6.826607 5.397215 3.101809 3.198368 0.000000 16 C 7.539381 6.392350 4.275962 3.310759 1.392695 17 C 8.283046 7.051159 5.117399 4.605315 2.409582 18 C 8.388980 6.856703 5.055594 5.557232 2.787851 19 C 7.760934 5.945951 4.114884 5.491755 2.408335 20 C 6.954668 5.140538 2.996703 4.457228 1.386511 21 H 6.683778 4.639246 2.539570 4.852135 2.135696 22 H 8.101125 6.106507 4.526710 6.459630 3.378528 23 H 9.148831 7.620301 5.988460 6.557666 3.863143 24 H 8.976316 7.930300 6.081790 5.080065 3.380927 25 H 7.724132 6.866314 4.790949 2.762959 2.138904 26 O 6.211504 4.664460 2.338685 3.397328 2.447786 27 H 7.101892 5.419810 3.110874 4.081625 2.724688 28 H 7.261097 6.156025 3.826165 2.361009 2.133094 16 17 18 19 20 16 C 0.000000 17 C 1.382350 0.000000 18 C 2.401402 1.387681 0.000000 19 C 2.765043 2.393630 1.382511 0.000000 20 C 2.394543 2.766891 2.402850 1.388169 0.000000 21 H 3.370868 3.840516 3.371607 2.133679 1.073654 22 H 3.840558 3.370897 2.135407 1.075534 2.135235 23 H 3.375884 2.140717 1.075292 2.136755 3.378379 24 H 2.130860 1.075330 2.139648 3.369730 3.842206 25 H 1.075364 2.132799 3.374781 3.840404 3.369123 26 O 3.722569 4.853229 5.051718 4.204713 2.819052 27 H 3.971085 5.014663 5.128254 4.239360 2.926960 28 H 2.721953 4.046412 4.753293 4.441755 3.277243 21 22 23 24 25 21 H 0.000000 22 H 2.450102 0.000000 23 H 4.259997 2.463872 0.000000 24 H 4.915840 4.262338 2.467489 0.000000 25 H 4.260656 4.915921 4.262738 2.451138 0.000000 26 O 2.461712 4.821072 6.099691 5.806708 4.064750 27 H 2.510089 4.785679 6.142729 5.974228 4.366559 28 H 3.569117 5.349193 5.805760 4.759292 2.600713 26 27 28 26 O 0.000000 27 H 0.947761 0.000000 28 H 2.041230 2.223257 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654200 1.023558 -1.135042 2 6 0 0.559516 1.335067 -0.247537 3 6 0 1.665706 0.354611 -0.009286 4 6 0 1.652839 -0.957489 -0.470387 5 6 0 2.705210 -1.809914 -0.177002 6 6 0 3.779630 -1.358100 0.569184 7 6 0 3.803265 -0.049476 1.030080 8 6 0 2.751213 0.798496 0.745380 9 1 0 2.753922 1.810039 1.102239 10 1 0 4.636644 0.304375 1.609837 11 1 0 4.596645 -2.021452 0.791515 12 1 0 2.684938 -2.823492 -0.534916 13 1 0 0.836035 -1.315716 -1.060609 14 8 0 0.570043 2.405932 0.287613 15 6 0 -1.729457 0.276326 -0.350065 16 6 0 -2.349972 0.908109 0.724836 17 6 0 -3.338633 0.262247 1.443379 18 6 0 -3.727237 -1.023785 1.095861 19 6 0 -3.117879 -1.654966 0.027390 20 6 0 -2.122035 -1.008708 -0.692095 21 1 0 -1.654367 -1.509845 -1.518463 22 1 0 -3.412497 -2.651444 -0.250106 23 1 0 -4.497951 -1.525069 1.653504 24 1 0 -3.807874 0.761801 2.271988 25 1 0 -2.052199 1.904360 0.999101 26 8 0 -0.243580 0.352571 -2.293776 27 1 0 -0.924822 0.419139 -2.949313 28 1 0 -1.037975 2.003427 -1.393647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9612809 0.3366710 0.3140344 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.2672184472 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(RHF) = -686.865608521 A.U. after 8 cycles Convg = 0.8492D-08 -V/T = 2.0012 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 -0.000002654 -0.000001448 0.000000319 2 6 -0.000005022 -0.000001368 0.000004265 3 6 -0.000001848 0.000001087 0.000001331 4 6 0.000002866 -0.000001452 0.000002291 5 6 0.000000196 0.000001285 -0.000004225 6 6 -0.000002703 0.000000991 0.000001883 7 6 0.000001635 -0.000001989 0.000000978 8 6 0.000000700 0.000001742 -0.000003228 9 1 0.000000378 -0.000000208 0.000000520 10 1 -0.000000425 0.000000428 -0.000000273 11 1 0.000000382 -0.000000114 -0.000000600 12 1 -0.000000291 -0.000000468 0.000000225 13 1 0.000000219 0.000000153 0.000000412 14 8 0.000003172 0.000000285 -0.000000791 15 6 0.000001062 0.000003016 -0.000000038 16 6 0.000003317 -0.000000529 0.000001578 17 6 0.000000449 -0.000003070 0.000000224 18 6 -0.000003631 0.000002635 -0.000003280 19 6 0.000003328 0.000002744 0.000001952 20 6 -0.000001529 -0.000004332 -0.000003733 21 1 -0.000000550 -0.000000685 0.000000623 22 1 0.000000212 0.000000045 0.000000805 23 1 0.000000265 -0.000000052 0.000001051 24 1 -0.000000008 0.000000570 0.000000069 25 1 -0.000000803 0.000000059 -0.000000909 26 8 0.000002098 -0.000000102 -0.000004579 27 1 0.000000568 0.000000001 0.000003629 28 1 -0.000001383 0.000000776 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005022 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003584 RMS 0.000001034 Search for a local minimum. Step number 27 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -4.62D-08 DEPred=-4.79D-08 R= 9.65D-01 Trust test= 9.65D-01 RLast= 6.23D-03 DXMaxT set to 1.48D+00 ITU= 0 0 1 1 0 1 1 1 0 1 1 1 1 -1 1 0 1 -1 1 1 ITU= -1 1 0 1 1 0 0 Eigenvalues --- 0.00131 0.00207 0.00450 0.01009 0.01375 Eigenvalues --- 0.01536 0.01735 0.01762 0.01764 0.01764 Eigenvalues --- 0.01765 0.01765 0.01766 0.01769 0.01773 Eigenvalues --- 0.01784 0.01790 0.01816 0.01913 0.02019 Eigenvalues --- 0.02320 0.02595 0.05246 0.06040 0.07188 Eigenvalues --- 0.08563 0.15650 0.15956 0.15975 0.15996 Eigenvalues --- 0.16001 0.16002 0.16007 0.16019 0.16060 Eigenvalues --- 0.16122 0.16908 0.19535 0.20222 0.21984 Eigenvalues --- 0.22004 0.22039 0.22159 0.23551 0.23643 Eigenvalues --- 0.24719 0.26657 0.27850 0.28781 0.31044 Eigenvalues --- 0.34012 0.34403 0.34509 0.34763 0.34800 Eigenvalues --- 0.34812 0.34813 0.34813 0.34817 0.34823 Eigenvalues --- 0.35020 0.35827 0.36572 0.37939 0.38331 Eigenvalues --- 0.39164 0.39590 0.40682 0.41037 0.41685 Eigenvalues --- 0.41703 0.41825 0.41860 0.43729 0.44572 Eigenvalues --- 0.47722 0.53417 0.78768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.50936304D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.02310 -0.01916 0.00230 -0.00353 Iteration 1 RMS(Cart)= 0.00017854 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R2 2.88499 0.00000 0.00000 -0.00001 -0.00001 2.88498 R3 2.64663 0.00000 0.00000 0.00001 0.00001 2.64663 R4 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R5 2.82937 0.00000 0.00000 0.00000 0.00000 2.82936 R6 2.26235 0.00000 0.00000 0.00000 0.00000 2.26235 R7 2.62827 0.00000 0.00000 0.00000 0.00000 2.62828 R8 2.63539 0.00000 0.00000 0.00000 -0.00001 2.63539 R9 2.61861 0.00000 0.00000 -0.00001 -0.00001 2.61860 R10 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 R11 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R12 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 R13 2.62222 0.00000 0.00000 0.00000 0.00000 2.62221 R14 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 R15 2.60955 0.00000 0.00000 0.00000 0.00000 2.60955 R16 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 R17 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R18 2.63181 0.00000 0.00000 -0.00001 0.00000 2.63181 R19 2.62013 0.00000 0.00000 0.00001 0.00001 2.62013 R20 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R21 2.03214 0.00000 0.00000 0.00000 0.00000 2.03214 R22 2.62234 0.00000 0.00000 -0.00001 -0.00001 2.62233 R23 2.03208 0.00000 0.00000 0.00000 0.00000 2.03208 R24 2.61257 0.00000 0.00000 0.00000 0.00000 2.61257 R25 2.03201 0.00000 0.00000 0.00000 0.00000 2.03201 R26 2.62326 0.00000 0.00000 -0.00001 -0.00001 2.62325 R27 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 R28 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R29 1.79101 0.00000 0.00000 -0.00001 -0.00001 1.79100 A1 1.93780 0.00000 0.00001 0.00001 0.00002 1.93782 A2 1.92159 0.00000 -0.00001 0.00000 -0.00001 1.92158 A3 1.80742 0.00000 0.00000 -0.00001 -0.00001 1.80741 A4 1.97949 0.00000 0.00000 0.00000 0.00000 1.97949 A5 1.89215 0.00000 0.00000 -0.00001 -0.00001 1.89214 A6 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A7 2.14493 0.00000 -0.00001 0.00001 0.00000 2.14493 A8 2.03396 0.00000 0.00001 0.00000 0.00000 2.03396 A9 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A10 2.16300 0.00000 -0.00001 0.00001 0.00000 2.16300 A11 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 A12 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A13 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A14 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A15 2.08380 0.00000 0.00000 0.00000 0.00000 2.08380 A16 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A17 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 A18 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A19 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A20 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A21 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A22 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A23 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A24 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A25 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A26 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A27 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A28 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A29 2.12493 0.00000 0.00000 0.00001 0.00001 2.12494 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A32 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A33 2.09245 0.00000 0.00000 -0.00001 -0.00001 2.09245 A34 2.09799 0.00000 0.00000 0.00000 0.00000 2.09798 A35 2.08930 0.00000 0.00000 0.00000 0.00000 2.08929 A36 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A37 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A38 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A39 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A40 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A41 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A42 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A43 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A44 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A45 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A46 1.90484 0.00000 0.00000 0.00001 0.00001 1.90485 D1 1.47258 0.00000 0.00002 0.00011 0.00013 1.47272 D2 -1.63532 0.00000 0.00000 0.00007 0.00007 -1.63526 D3 -0.73429 0.00000 0.00002 0.00010 0.00012 -0.73416 D4 2.44099 0.00000 0.00000 0.00006 0.00006 2.44105 D5 -2.78334 0.00000 0.00002 0.00011 0.00013 -2.78321 D6 0.39194 0.00000 0.00000 0.00006 0.00006 0.39200 D7 1.11117 0.00000 -0.00004 0.00004 0.00000 1.11117 D8 -2.04946 0.00000 -0.00004 0.00002 -0.00002 -2.04948 D9 -2.99753 0.00000 -0.00005 0.00005 0.00000 -2.99752 D10 0.12503 0.00000 -0.00005 0.00003 -0.00001 0.12501 D11 -0.86316 0.00000 -0.00005 0.00005 0.00000 -0.86315 D12 2.25940 0.00000 -0.00005 0.00004 -0.00001 2.25939 D13 -2.81752 0.00000 0.00004 -0.00006 -0.00003 -2.81755 D14 1.28244 0.00000 0.00003 -0.00008 -0.00005 1.28239 D15 -0.83791 0.00000 0.00003 -0.00007 -0.00004 -0.83795 D16 -0.09589 0.00000 -0.00015 -0.00009 -0.00024 -0.09613 D17 3.06885 0.00000 -0.00015 -0.00012 -0.00027 3.06858 D18 3.01071 0.00000 -0.00013 -0.00004 -0.00017 3.01054 D19 -0.10773 0.00000 -0.00013 -0.00008 -0.00020 -0.10793 D20 -3.11406 0.00000 0.00001 -0.00002 -0.00001 -3.11407 D21 0.03633 0.00000 0.00001 -0.00003 -0.00002 0.03631 D22 0.00390 0.00000 0.00000 0.00002 0.00002 0.00392 D23 -3.12890 0.00000 0.00001 0.00001 0.00001 -3.12889 D24 3.12275 0.00000 -0.00001 0.00000 0.00000 3.12275 D25 -0.01720 0.00000 0.00000 0.00001 0.00001 -0.01719 D26 0.00315 0.00000 0.00000 -0.00003 -0.00003 0.00312 D27 -3.13680 0.00000 0.00000 -0.00002 -0.00002 -3.13682 D28 -0.00748 0.00000 0.00000 0.00001 0.00001 -0.00748 D29 3.13797 0.00000 0.00000 -0.00002 -0.00002 3.13794 D30 3.12540 0.00000 0.00000 0.00002 0.00002 3.12542 D31 -0.01233 0.00000 0.00000 -0.00001 -0.00001 -0.01235 D32 0.00401 0.00000 0.00000 -0.00003 -0.00003 0.00398 D33 -3.13717 0.00000 0.00000 -0.00001 -0.00001 -3.13718 D34 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D35 0.00055 0.00000 0.00000 0.00002 0.00003 0.00058 D36 0.00302 0.00000 0.00000 0.00002 0.00002 0.00304 D37 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14140 D38 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D39 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D40 -0.00661 0.00000 0.00000 0.00001 0.00001 -0.00660 D41 3.13331 0.00000 -0.00001 0.00001 0.00000 3.13331 D42 3.13783 0.00000 0.00000 0.00001 0.00001 3.13783 D43 -0.00543 0.00000 -0.00001 0.00000 -0.00001 -0.00544 D44 3.12746 0.00000 0.00000 -0.00002 -0.00003 3.12743 D45 -0.01968 0.00000 0.00000 0.00001 0.00001 -0.01967 D46 0.00438 0.00000 0.00000 -0.00001 -0.00001 0.00436 D47 3.14043 0.00000 0.00000 0.00003 0.00002 3.14045 D48 -3.12343 0.00000 0.00001 -0.00001 -0.00001 -3.12343 D49 0.01827 0.00000 0.00001 0.00003 0.00004 0.01831 D50 -0.00083 0.00000 0.00001 -0.00003 -0.00002 -0.00085 D51 3.14087 0.00000 0.00001 0.00002 0.00002 3.14089 D52 -0.00465 0.00000 0.00000 0.00002 0.00001 -0.00464 D53 3.13984 0.00000 0.00000 0.00000 0.00001 3.13985 D54 -3.14068 0.00000 -0.00001 -0.00002 -0.00002 -3.14071 D55 0.00381 0.00000 0.00000 -0.00003 -0.00003 0.00378 D56 0.00132 0.00000 0.00001 0.00001 0.00002 0.00133 D57 -3.13905 0.00000 0.00000 -0.00004 -0.00004 -3.13909 D58 3.14000 0.00000 0.00000 0.00002 0.00002 3.14002 D59 -0.00037 0.00000 -0.00001 -0.00003 -0.00003 -0.00040 D60 0.00223 0.00000 -0.00001 -0.00004 -0.00005 0.00217 D61 -3.14097 0.00000 -0.00001 -0.00004 -0.00004 -3.14101 D62 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14059 D63 -0.00061 0.00000 0.00000 0.00001 0.00002 -0.00059 D64 -0.00247 0.00000 0.00000 0.00006 0.00005 -0.00242 D65 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 D66 3.14072 0.00000 0.00000 0.00005 0.00005 3.14077 D67 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-7.846206D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5267 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4005 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0837 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4972 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1972 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3946 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3857 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0695 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3839 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0751 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3876 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0756 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3809 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0751 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0726 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3927 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3865 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3824 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0754 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3877 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0753 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3825 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0753 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3882 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0755 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0737 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9478 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.0278 -DE/DX = 0.0 ! ! A2 A(2,1,26) 110.0991 -DE/DX = 0.0 ! ! A3 A(2,1,28) 103.5575 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.4162 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.412 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8526 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8957 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.5372 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.5388 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.9306 -DE/DX = 0.0 ! ! A11 A(2,3,8) 116.9206 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1358 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2064 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3985 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.3932 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1933 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.6793 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.127 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0127 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9866 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0007 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8449 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1796 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9753 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.605 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8263 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5687 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.2499 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.7498 -DE/DX = 0.0 ! ! A30 A(16,15,20) 118.9915 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5238 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.5866 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.8888 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2057 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7079 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0862 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5524 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1907 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2568 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2792 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1095 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.6112 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4467 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.9426 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.6107 -DE/DX = 0.0 ! ! A46 A(1,26,27) 109.1391 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 84.3729 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -93.6972 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -42.0715 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 139.8584 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -159.4735 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 22.4564 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 63.6652 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -117.4257 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -171.7456 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 7.1635 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -49.4551 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 129.454 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -161.4321 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 73.4783 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -48.0089 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -5.4943 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 175.8322 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 172.501 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -6.1725 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.4224 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 2.0813 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.2235 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.2727 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.9204 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.9857 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.1804 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.7257 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.4288 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.7922 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.0725 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.7065 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.2297 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.7465 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.9923 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.0315 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.1731 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.9903 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.8508 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0141 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.3788 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.5256 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.7842 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.3114 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.1902 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.1274 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 0.2508 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.9331 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -178.9591 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.0467 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0473 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 179.9586 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.2665 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8996 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.9479 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.2182 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0754 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.8542 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.9086 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.021 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.1276 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.9644 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9429 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.0349 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.1415 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8527 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.9501 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.0558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423832 0.110202 -0.533893 2 6 0 0.298777 0.644261 0.900315 3 6 0 1.216264 0.225415 2.006886 4 6 0 2.190500 -0.758657 1.877063 5 6 0 2.977033 -1.108578 2.962931 6 6 0 2.803815 -0.474637 4.180889 7 6 0 1.837149 0.511256 4.318925 8 6 0 1.047122 0.854972 3.239740 9 1 0 0.291315 1.610063 3.335491 10 1 0 1.700400 1.005574 5.263805 11 1 0 3.418951 -0.746026 5.020494 12 1 0 3.725354 -1.872773 2.853960 13 1 0 2.345330 -1.246350 0.937893 14 8 0 -0.604656 1.400571 1.112569 15 6 0 -0.297670 -1.226650 -0.685493 16 6 0 -1.678184 -1.278694 -0.509219 17 6 0 -2.360312 -2.471948 -0.656667 18 6 0 -1.674456 -3.631842 -0.988187 19 6 0 -0.304503 -3.586067 -1.168379 20 6 0 0.381845 -2.389055 -1.016380 21 1 0 1.446070 -2.366255 -1.156519 22 1 0 0.235954 -4.479543 -1.426024 23 1 0 -2.205624 -4.559442 -1.105118 24 1 0 -3.426090 -2.497442 -0.515948 25 1 0 -2.214663 -0.383078 -0.251401 26 8 0 1.771018 0.061803 -0.913687 27 1 0 1.825930 0.013514 -1.858623 28 1 0 -0.099425 0.850760 -1.127256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535516 0.000000 3 C 2.663978 1.497236 0.000000 4 C 3.112674 2.549673 1.390822 0.000000 5 C 4.498004 3.807871 2.407045 1.385709 0.000000 6 C 5.313711 4.276601 2.781488 2.400924 1.383946 7 C 5.070320 3.751156 2.410960 2.774928 2.400399 8 C 3.896598 2.465224 1.394590 2.401666 2.767076 9 H 4.152020 2.619716 2.130252 3.368197 3.839647 10 H 6.003717 4.597297 3.383867 3.850030 3.375418 11 H 6.368287 5.352034 3.857118 3.374968 2.135486 12 H 5.129307 4.679062 3.378677 2.133392 1.075107 13 H 2.774624 2.786431 2.140941 1.069513 2.125749 14 O 2.331025 1.197184 2.344471 3.613809 4.748491 15 C 1.526670 2.524053 3.413121 3.602319 4.903939 16 C 2.519547 3.097244 4.119583 4.575096 5.809976 17 C 3.799214 4.382431 5.211734 5.483160 6.591473 18 C 4.314174 5.073967 5.674959 5.603815 6.604131 19 C 3.820399 4.747538 5.188683 4.847061 5.828735 20 C 2.545750 3.589098 4.083117 3.781725 4.920319 21 H 2.750541 3.822310 4.095936 3.513000 4.571156 22 H 4.679418 5.627536 5.906141 5.345618 6.175747 23 H 5.389426 6.113289 6.654979 6.531866 7.437568 24 H 4.649950 5.074518 5.943913 6.347910 7.418324 25 H 2.699033 2.949450 4.152275 4.906820 6.149145 26 O 1.400534 2.407769 2.977292 2.938946 4.225214 27 H 1.931357 3.215863 3.919025 3.832037 5.082471 28 H 1.083653 2.076596 3.456145 4.106082 5.480258 6 7 8 9 10 6 C 0.000000 7 C 1.387617 0.000000 8 C 2.395744 1.380914 0.000000 9 H 3.372437 2.136381 1.072649 0.000000 10 H 2.140387 1.075104 2.132204 2.463600 0.000000 11 H 1.075631 2.138938 3.370439 4.262922 2.465912 12 H 2.136530 3.375653 3.842180 4.914738 4.265287 13 H 3.364933 3.844321 3.376300 4.257529 4.919412 14 O 4.954661 4.127228 2.747891 2.405833 4.764668 15 C 5.819485 5.711564 4.642097 4.956022 6.661025 16 C 6.536968 6.234779 5.102404 5.196695 7.068276 17 C 7.352510 7.160635 6.153128 6.295336 7.977125 18 C 7.532742 7.593554 6.738980 7.073614 8.484261 19 C 6.925121 7.175321 6.401659 6.902145 8.153269 20 C 6.045043 6.244613 5.392668 5.911000 7.259671 21 H 5.823196 6.197862 5.464664 6.109232 7.256340 22 H 7.353275 7.776653 7.133330 7.730355 8.774105 23 H 8.349969 8.454362 7.666422 8.001031 9.316094 24 H 8.060009 7.754350 6.734501 6.747168 8.482781 25 H 6.696170 6.172916 4.935593 4.808152 6.904605 26 O 5.225815 5.252296 4.290000 4.758376 6.249568 27 H 6.137610 6.197578 5.225696 5.646488 7.192282 28 H 6.193697 5.790204 4.515002 4.543712 6.641460 11 12 13 14 15 11 H 0.000000 12 H 2.461161 0.000000 13 H 4.250955 2.442987 0.000000 14 O 6.005762 5.700545 3.967256 0.000000 15 C 6.826607 5.397215 3.101809 3.198368 0.000000 16 C 7.539381 6.392350 4.275962 3.310759 1.392695 17 C 8.283046 7.051159 5.117399 4.605315 2.409582 18 C 8.388980 6.856703 5.055594 5.557232 2.787851 19 C 7.760934 5.945951 4.114884 5.491755 2.408335 20 C 6.954668 5.140538 2.996703 4.457228 1.386511 21 H 6.683778 4.639246 2.539570 4.852135 2.135696 22 H 8.101125 6.106507 4.526710 6.459630 3.378528 23 H 9.148831 7.620301 5.988460 6.557666 3.863143 24 H 8.976316 7.930300 6.081790 5.080065 3.380927 25 H 7.724132 6.866314 4.790949 2.762959 2.138904 26 O 6.211504 4.664460 2.338685 3.397328 2.447786 27 H 7.101892 5.419810 3.110874 4.081625 2.724688 28 H 7.261097 6.156025 3.826165 2.361009 2.133094 16 17 18 19 20 16 C 0.000000 17 C 1.382350 0.000000 18 C 2.401402 1.387681 0.000000 19 C 2.765043 2.393630 1.382511 0.000000 20 C 2.394543 2.766891 2.402850 1.388169 0.000000 21 H 3.370868 3.840516 3.371607 2.133679 1.073654 22 H 3.840558 3.370897 2.135407 1.075534 2.135235 23 H 3.375884 2.140717 1.075292 2.136755 3.378379 24 H 2.130860 1.075330 2.139648 3.369730 3.842206 25 H 1.075364 2.132799 3.374781 3.840404 3.369123 26 O 3.722569 4.853229 5.051718 4.204713 2.819052 27 H 3.971085 5.014663 5.128254 4.239360 2.926960 28 H 2.721953 4.046412 4.753293 4.441755 3.277243 21 22 23 24 25 21 H 0.000000 22 H 2.450102 0.000000 23 H 4.259997 2.463872 0.000000 24 H 4.915840 4.262338 2.467489 0.000000 25 H 4.260656 4.915921 4.262738 2.451138 0.000000 26 O 2.461712 4.821072 6.099691 5.806708 4.064750 27 H 2.510089 4.785679 6.142729 5.974228 4.366559 28 H 3.569117 5.349193 5.805760 4.759292 2.600713 26 27 28 26 O 0.000000 27 H 0.947761 0.000000 28 H 2.041230 2.223257 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654200 1.023558 -1.135042 2 6 0 0.559516 1.335067 -0.247537 3 6 0 1.665706 0.354611 -0.009286 4 6 0 1.652839 -0.957489 -0.470387 5 6 0 2.705210 -1.809914 -0.177002 6 6 0 3.779630 -1.358100 0.569184 7 6 0 3.803265 -0.049476 1.030080 8 6 0 2.751213 0.798496 0.745380 9 1 0 2.753922 1.810039 1.102239 10 1 0 4.636644 0.304375 1.609837 11 1 0 4.596645 -2.021452 0.791515 12 1 0 2.684938 -2.823492 -0.534916 13 1 0 0.836035 -1.315716 -1.060609 14 8 0 0.570043 2.405932 0.287613 15 6 0 -1.729457 0.276326 -0.350065 16 6 0 -2.349972 0.908109 0.724836 17 6 0 -3.338633 0.262247 1.443379 18 6 0 -3.727237 -1.023785 1.095861 19 6 0 -3.117879 -1.654966 0.027390 20 6 0 -2.122035 -1.008708 -0.692095 21 1 0 -1.654367 -1.509845 -1.518463 22 1 0 -3.412497 -2.651444 -0.250106 23 1 0 -4.497951 -1.525069 1.653504 24 1 0 -3.807874 0.761801 2.271988 25 1 0 -2.052199 1.904360 0.999101 26 8 0 -0.243580 0.352571 -2.293776 27 1 0 -0.924822 0.419139 -2.949313 28 1 0 -1.037975 2.003427 -1.393647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9612809 0.3366710 0.3140344 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58231 -20.55346 -11.33303 -11.30034 -11.24559 Alpha occ. eigenvalues -- -11.23997 -11.23859 -11.23740 -11.23632 -11.23537 Alpha occ. eigenvalues -- -11.23490 -11.23467 -11.23374 -11.23280 -11.23084 Alpha occ. eigenvalues -- -11.23024 -1.40693 -1.38788 -1.16069 -1.15749 Alpha occ. eigenvalues -- -1.05352 -1.03107 -1.01912 -1.01801 -0.95774 Alpha occ. eigenvalues -- -0.86061 -0.83258 -0.83021 -0.81304 -0.75851 Alpha occ. eigenvalues -- -0.72681 -0.71687 -0.69106 -0.66559 -0.64886 Alpha occ. eigenvalues -- -0.63886 -0.62666 -0.61415 -0.60433 -0.60032 Alpha occ. eigenvalues -- -0.59010 -0.58649 -0.55217 -0.53905 -0.51844 Alpha occ. eigenvalues -- -0.51129 -0.50419 -0.49456 -0.49250 -0.48870 Alpha occ. eigenvalues -- -0.46009 -0.41152 -0.34108 -0.33683 -0.33414 Alpha occ. eigenvalues -- -0.32888 Alpha virt. eigenvalues -- 0.09182 0.13524 0.14320 0.15011 0.21087 Alpha virt. eigenvalues -- 0.22684 0.24294 0.24741 0.27822 0.29881 Alpha virt. eigenvalues -- 0.30741 0.31107 0.31918 0.33188 0.33793 Alpha virt. eigenvalues -- 0.34411 0.35708 0.37659 0.39624 0.40589 Alpha virt. eigenvalues -- 0.43645 0.44985 0.46300 0.47276 0.48125 Alpha virt. eigenvalues -- 0.48549 0.49118 0.51674 0.52929 0.54331 Alpha virt. eigenvalues -- 0.57174 0.59731 0.67925 0.69344 0.71711 Alpha virt. eigenvalues -- 0.73986 0.74687 0.75774 0.75994 0.77362 Alpha virt. eigenvalues -- 0.77888 0.78632 0.78814 0.80010 0.81131 Alpha virt. eigenvalues -- 0.81963 0.82312 0.82841 0.83286 0.83927 Alpha virt. eigenvalues -- 0.83967 0.84344 0.84677 0.86286 0.87536 Alpha virt. eigenvalues -- 0.89104 0.89454 0.90842 0.92279 0.94061 Alpha virt. eigenvalues -- 0.96966 0.98397 0.99956 1.02025 1.03488 Alpha virt. eigenvalues -- 1.06059 1.07753 1.08918 1.10621 1.10987 Alpha virt. eigenvalues -- 1.11442 1.11863 1.12165 1.12790 1.14511 Alpha virt. eigenvalues -- 1.14813 1.15999 1.17294 1.17557 1.18820 Alpha virt. eigenvalues -- 1.20942 1.21059 1.21357 1.23261 1.25060 Alpha virt. eigenvalues -- 1.25877 1.27562 1.29898 1.32309 1.32991 Alpha virt. eigenvalues -- 1.34014 1.36325 1.38503 1.39208 1.39734 Alpha virt. eigenvalues -- 1.42713 1.44847 1.46356 1.47443 1.48575 Alpha virt. eigenvalues -- 1.50744 1.53352 1.54659 1.58362 1.63858 Alpha virt. eigenvalues -- 1.65170 1.67969 1.69619 1.70245 1.70526 Alpha virt. eigenvalues -- 1.72233 1.72912 1.73505 1.75994 1.76766 Alpha virt. eigenvalues -- 1.77505 1.77806 1.78860 1.79297 1.82594 Alpha virt. eigenvalues -- 1.87956 1.90629 1.96952 2.01160 2.02805 Alpha virt. eigenvalues -- 2.05546 2.08595 2.10639 2.12096 2.13561 Alpha virt. eigenvalues -- 2.14545 2.17916 2.18792 2.20468 2.22555 Alpha virt. eigenvalues -- 2.23880 2.25639 2.27740 2.31144 2.31660 Alpha virt. eigenvalues -- 2.33637 2.34101 2.38163 2.39799 2.40566 Alpha virt. eigenvalues -- 2.42080 2.43978 2.46583 2.47103 2.47632 Alpha virt. eigenvalues -- 2.48749 2.49930 2.50266 2.51973 2.55377 Alpha virt. eigenvalues -- 2.58447 2.62289 2.63752 2.64225 2.64614 Alpha virt. eigenvalues -- 2.64733 2.66228 2.70414 2.73100 2.76674 Alpha virt. eigenvalues -- 2.82484 2.90124 2.90558 2.93651 2.94349 Alpha virt. eigenvalues -- 2.95293 2.96790 2.98516 3.01207 3.03154 Alpha virt. eigenvalues -- 3.04935 3.08811 3.10536 3.12146 3.12853 Alpha virt. eigenvalues -- 3.13210 3.13986 3.17183 3.23403 3.26349 Alpha virt. eigenvalues -- 3.28691 3.40128 3.41995 3.46792 3.56229 Alpha virt. eigenvalues -- 3.82425 3.84459 4.28488 4.48167 4.52690 Alpha virt. eigenvalues -- 4.52898 4.54323 4.55032 4.58501 4.59887 Alpha virt. eigenvalues -- 4.70066 4.76231 4.76773 4.81348 4.86308 Alpha virt. eigenvalues -- 5.06777 5.14704 5.18566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889143 0.358653 -0.090706 0.001960 -0.000307 -0.000014 2 C 0.358653 4.397657 0.363526 -0.029042 0.002309 0.000010 3 C -0.090706 0.363526 4.986490 0.550276 -0.035642 -0.030816 4 C 0.001960 -0.029042 0.550276 4.909673 0.537331 -0.044856 5 C -0.000307 0.002309 -0.035642 0.537331 4.913468 0.554462 6 C -0.000014 0.000010 -0.030816 -0.044856 0.554462 4.872863 7 C 0.000007 0.002455 -0.040938 -0.034827 -0.043653 0.543490 8 C 0.005204 -0.036908 0.533058 -0.053321 -0.035397 -0.042526 9 H 0.000306 -0.005338 -0.025906 0.003131 0.000041 0.002385 10 H 0.000001 -0.000093 0.002101 0.000215 0.002550 -0.031063 11 H 0.000000 0.000006 0.000235 0.002597 -0.030419 0.382649 12 H 0.000005 -0.000076 0.001649 -0.029456 0.384614 -0.030356 13 H 0.000706 -0.003538 -0.022001 0.370784 -0.029294 0.002445 14 O -0.075335 0.555873 -0.084826 0.002488 -0.000053 -0.000012 15 C 0.323217 -0.066193 0.004986 -0.001656 -0.000001 0.000002 16 C -0.050281 -0.000601 0.001295 -0.000179 0.000004 0.000000 17 C 0.001677 0.000187 0.000001 -0.000004 0.000000 0.000000 18 C 0.000194 -0.000003 0.000000 0.000002 0.000000 0.000000 19 C 0.001819 0.000004 -0.000038 -0.000034 0.000000 0.000000 20 C -0.032750 -0.001846 0.000443 -0.001414 -0.000003 0.000001 21 H -0.004920 -0.000031 0.000031 -0.000408 0.000003 0.000000 22 H -0.000095 0.000001 0.000000 -0.000001 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000088 0.000002 0.000000 0.000000 0.000000 0.000000 25 H -0.002296 0.000054 0.000292 -0.000022 0.000000 0.000000 26 O 0.171992 -0.040831 0.007501 -0.011066 0.000036 0.000005 27 H -0.016732 0.006182 -0.000576 0.000503 -0.000002 0.000000 28 H 0.425374 -0.056872 0.004662 -0.000075 0.000005 0.000000 7 8 9 10 11 12 1 C 0.000007 0.005204 0.000306 0.000001 0.000000 0.000005 2 C 0.002455 -0.036908 -0.005338 -0.000093 0.000006 -0.000076 3 C -0.040938 0.533058 -0.025906 0.002101 0.000235 0.001649 4 C -0.034827 -0.053321 0.003131 0.000215 0.002597 -0.029456 5 C -0.043653 -0.035397 0.000041 0.002550 -0.030419 0.384614 6 C 0.543490 -0.042526 0.002385 -0.031063 0.382649 -0.030356 7 C 4.925318 0.534307 -0.030463 0.384815 -0.030542 0.002531 8 C 0.534307 4.913827 0.377059 -0.029894 0.002432 0.000266 9 H -0.030463 0.377059 0.425550 -0.001351 -0.000099 0.000011 10 H 0.384815 -0.029894 -0.001351 0.468332 -0.001591 -0.000113 11 H -0.030542 0.002432 -0.000099 -0.001591 0.469768 -0.001626 12 H 0.002531 0.000266 0.000011 -0.000113 -0.001626 0.469963 13 H 0.000047 0.003018 -0.000098 0.000009 -0.000103 -0.001263 14 O 0.000896 0.000922 0.009460 0.000002 0.000000 0.000000 15 C -0.000007 -0.000126 -0.000015 0.000000 0.000000 -0.000001 16 C 0.000000 -0.000050 -0.000002 0.000000 0.000000 0.000000 17 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000007 0.000000 0.000000 0.000000 -0.000002 21 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000000 26 O -0.000009 -0.000121 -0.000008 0.000000 0.000000 -0.000006 27 H 0.000000 0.000009 0.000000 0.000000 0.000000 0.000000 28 H -0.000001 -0.000092 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000706 -0.075335 0.323217 -0.050281 0.001677 0.000194 2 C -0.003538 0.555873 -0.066193 -0.000601 0.000187 -0.000003 3 C -0.022001 -0.084826 0.004986 0.001295 0.000001 0.000000 4 C 0.370784 0.002488 -0.001656 -0.000179 -0.000004 0.000002 5 C -0.029294 -0.000053 -0.000001 0.000004 0.000000 0.000000 6 C 0.002445 -0.000012 0.000002 0.000000 0.000000 0.000000 7 C 0.000047 0.000896 -0.000007 0.000000 0.000000 0.000000 8 C 0.003018 0.000922 -0.000126 -0.000050 -0.000001 0.000000 9 H -0.000098 0.009460 -0.000015 -0.000002 0.000000 0.000000 10 H 0.000009 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000103 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001263 0.000000 -0.000001 0.000000 0.000000 0.000000 13 H 0.427345 0.000004 -0.000689 -0.000020 -0.000009 -0.000006 14 O 0.000004 8.137164 -0.003403 0.001050 0.000133 0.000001 15 C -0.000689 -0.003403 4.970062 0.534645 -0.037921 -0.033498 16 C -0.000020 0.001050 0.534645 4.946835 0.545444 -0.045206 17 C -0.000009 0.000133 -0.037921 0.545444 4.888257 0.548833 18 C -0.000006 0.000001 -0.033498 -0.045206 0.548833 4.888275 19 C 0.000087 0.000001 -0.037907 -0.036666 -0.042966 0.558630 20 C 0.001959 -0.000041 0.562649 -0.042957 -0.036775 -0.044178 21 H 0.000550 -0.000001 -0.030838 0.003269 0.000062 0.002499 22 H 0.000000 0.000000 0.002241 0.000238 0.002645 -0.030273 23 H 0.000000 0.000000 0.000252 0.002606 -0.030551 0.383545 24 H 0.000000 -0.000001 0.002051 -0.029417 0.383334 -0.030731 25 H 0.000000 0.005410 -0.032590 0.377400 -0.025850 0.002420 26 O 0.004567 0.001356 -0.044756 0.002804 -0.000039 -0.000008 27 H -0.000046 -0.000134 -0.001895 -0.000155 -0.000002 -0.000004 28 H 0.000217 0.005006 -0.054541 -0.000943 0.000104 0.000010 19 20 21 22 23 24 1 C 0.001819 -0.032750 -0.004920 -0.000095 0.000007 -0.000088 2 C 0.000004 -0.001846 -0.000031 0.000001 0.000000 0.000002 3 C -0.000038 0.000443 0.000031 0.000000 0.000000 0.000000 4 C -0.000034 -0.001414 -0.000408 -0.000001 0.000000 0.000000 5 C 0.000000 -0.000003 0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000007 0.000002 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 13 H 0.000087 0.001959 0.000550 0.000000 0.000000 0.000000 14 O 0.000001 -0.000041 -0.000001 0.000000 0.000000 -0.000001 15 C -0.037907 0.562649 -0.030838 0.002241 0.000252 0.002051 16 C -0.036666 -0.042957 0.003269 0.000238 0.002606 -0.029417 17 C -0.042966 -0.036775 0.000062 0.002645 -0.030551 0.383334 18 C 0.558630 -0.044178 0.002499 -0.030273 0.383545 -0.030731 19 C 4.892135 0.532661 -0.030024 0.384394 -0.030724 0.002650 20 C 0.532661 4.937955 0.379449 -0.031893 0.002575 0.000240 21 H -0.030024 0.379449 0.462884 -0.001483 -0.000111 0.000011 22 H 0.384394 -0.031893 -0.001483 0.473186 -0.001695 -0.000114 23 H -0.030724 0.002575 -0.000111 -0.001695 0.471891 -0.001620 24 H 0.002650 0.000240 0.000011 -0.000114 -0.001620 0.468513 25 H 0.000136 0.002732 -0.000105 0.000010 -0.000105 -0.001495 26 O 0.000535 -0.005187 0.008150 0.000001 0.000000 0.000000 27 H -0.000049 0.001825 -0.000284 0.000001 0.000000 0.000000 28 H 0.000025 0.001960 0.000164 0.000002 0.000000 -0.000003 25 26 27 28 1 C -0.002296 0.171992 -0.016732 0.425374 2 C 0.000054 -0.040831 0.006182 -0.056872 3 C 0.000292 0.007501 -0.000576 0.004662 4 C -0.000022 -0.011066 0.000503 -0.000075 5 C 0.000000 0.000036 -0.000002 0.000005 6 C 0.000000 0.000005 0.000000 0.000000 7 C 0.000000 -0.000009 0.000000 -0.000001 8 C -0.000008 -0.000121 0.000009 -0.000092 9 H 0.000000 -0.000008 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000006 0.000000 0.000000 13 H 0.000000 0.004567 -0.000046 0.000217 14 O 0.005410 0.001356 -0.000134 0.005006 15 C -0.032590 -0.044756 -0.001895 -0.054541 16 C 0.377400 0.002804 -0.000155 -0.000943 17 C -0.025850 -0.000039 -0.000002 0.000104 18 C 0.002420 -0.000008 -0.000004 0.000010 19 C 0.000136 0.000535 -0.000049 0.000025 20 C 0.002732 -0.005187 0.001825 0.001960 21 H -0.000105 0.008150 -0.000284 0.000164 22 H 0.000010 0.000001 0.000001 0.000002 23 H -0.000105 0.000000 0.000000 0.000000 24 H -0.001495 0.000000 0.000000 -0.000003 25 H 0.438762 0.000033 -0.000010 0.001756 26 O 0.000033 8.433153 0.258750 -0.030709 27 H -0.000010 0.258750 0.305579 -0.006514 28 H 0.001756 -0.030709 -0.006514 0.501137 Mulliken atomic charges: 1 1 C 0.093257 2 C 0.554455 3 C -0.125099 4 C -0.172600 5 C -0.220054 6 C -0.178669 7 C -0.213425 8 C -0.171667 9 H 0.245337 10 H 0.206079 11 H 0.206693 12 H 0.203864 13 H 0.245326 14 O -0.555960 15 C -0.054066 16 C -0.209112 17 C -0.196561 18 C -0.200500 19 C -0.194667 20 C -0.227411 21 H 0.211133 22 H 0.202836 23 H 0.203930 24 H 0.206668 25 H 0.233475 26 O -0.756141 27 H 0.453551 28 H 0.209329 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302586 2 C 0.554455 3 C -0.125099 4 C 0.072726 5 C -0.016190 6 C 0.028023 7 C -0.007346 8 C 0.073670 14 O -0.555960 15 C -0.054066 16 C 0.024362 17 C 0.010107 18 C 0.003430 19 C 0.008169 20 C -0.016278 26 O -0.302589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3757.8400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2919 Y= -2.2396 Z= -0.9812 Tot= 2.7654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1874 YY= -92.5511 ZZ= -88.0730 XY= -2.3734 XZ= 3.8685 YZ= 0.2219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4164 YY= -4.9473 ZZ= -0.4691 XY= -2.3734 XZ= 3.8685 YZ= 0.2219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4392 YYY= -22.0556 ZZZ= -26.5260 XYY= -4.6976 XXY= -14.3533 XXZ= 31.6155 XZZ= -22.2462 YZZ= 11.6246 YYZ= -12.0116 XYZ= 2.3339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3438.4451 YYYY= -932.7449 ZZZZ= -552.1909 XXXY= 12.3272 XXXZ= 14.9881 YYYX= -14.1358 YYYZ= 4.0032 ZZZX= 33.5205 ZZZY= -1.9030 XXYY= -671.4564 XXZZ= -652.0539 YYZZ= -245.7382 XXYZ= -0.4483 YYXZ= 1.9234 ZZXY= -2.5709 N-N= 1.013267218447D+03 E-N=-3.632499197843D+03 KE= 6.860545355370D+02 B after Tr= -0.648039 -0.142730 0.716719 Rot= 0.985541 -0.100790 -0.095670 -0.096943 Ang= 19.51 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,18,A20,17,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,16,A22,15,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53551573 B2=1.49723558 B3=1.39082225 B4=1.38570855 B5=1.38394626 B6=1.38761689 B7=1.39458982 B8=1.07264864 B9=1.07510424 B10=1.07563092 B11=1.07510676 B12=1.06951256 B13=1.19718368 B14=1.52667017 B15=1.39269525 B16=1.38235019 B17=1.38768113 B18=1.38251118 B19=1.38651146 B20=1.07365445 B21=1.07553364 B22=1.07529202 B23=1.07533044 B24=1.07536392 B25=1.40053407 B26=0.94776114 B27=1.083653 A1=122.89568301 A2=123.93059094 A3=120.20644353 A4=120.19331178 A5=120.0127433 A6=119.13577842 A7=118.82626972 A8=120.17960501 A9=119.98659363 A10=120.12701554 A11=119.39319944 A12=116.53715126 A13=111.02775703 A14=119.24990403 A15=120.52376862 A16=120.20572714 A17=119.5523816 A18=118.99149041 A19=119.94255422 A20=120.10945485 A21=120.19073185 A22=119.70789983 A23=119.58663743 A24=110.09913973 A25=109.13911105 A26=103.55748469 D1=-5.49426248 D2=-178.42241931 D3=-0.42883441 D4=0.22969645 D5=0.22354256 D6=-179.72567348 D7=-179.99026117 D8=-179.74646016 D9=-179.992305 D10=179.0725099 D11=-178.07005844 D12=84.37285015 D13=63.66522199 D14=179.19020856 D15=-0.26651624 D16=0.07539798 D17=0.25075322 D18=179.95858399 D19=-179.96443949 D20=-179.85420855 D21=179.89963975 D22=179.93312555 D23=-42.07153372 D24=-161.43207251 D25=-159.47350151 1\1\GINC-COMPUTE-0-42\FOpt\RHF\6-31G(d)\C14H12O2\ASCHIEBER\07-Apr-2013 \0\\#N HF/6-31G(d) OPT FREQ Geom=Connectivity\\benzoin 3 redo\\0,1\C,0 .7202884908,0.0968779119,-0.8289659327\C,0.5952335946,0.6309365354,0.6 052415844\C,1.5127207359,0.2120906608,1.711812801\C,2.4869567397,-0.77 19808179,1.5819896148\C,3.2734893291,-1.1219017818,2.6678579235\C,3.10 02712029,-0.487960901,3.8858159217\C,2.1336054246,0.4979315901,4.02385 17844\C,1.343578321,0.8416480523,2.9446668426\H,0.5877710405,1.5967389 646,3.0404174167\H,1.996856494,0.9922500075,4.9687317524\H,3.715407855 8,-0.7593502589,4.7254209435\H,4.0218108485,-1.8860972973,2.5588869735 \H,2.6417861822,-1.2596743602,0.6428197866\O,-0.3081996967,1.387246767 ,0.8174959001\C,-0.0012138788,-1.2399742242,-0.9805657599\C,-1.3817280 109,-1.2920184464,-0.8042926947\C,-2.0638552304,-2.4852718291,-0.95174 05404\C,-1.3779996205,-3.6451665937,-1.2832599553\C,-0.008046088,-3.59 93915482,-1.4634519045\C,0.6783015184,-2.4023796219,-1.3114532846\H,1. 7425266531,-2.3795791548,-1.4515920797\H,0.5324105532,-4.4928667577,-1 .7210975725\H,-1.9091670782,-4.5727662266,-1.4001914879\H,-3.129633724 ,-2.5107661591,-0.8110216991\H,-1.9182061702,-0.3964021219,-0.54647465 29\O,2.0674741779,0.0484789681,-1.2087605347\H,2.1223865754,0.00019024 49,-2.1536965168\H,0.1970317487,0.8374361803,-1.4223289333\\Version=EM 64L-G09RevC.01\State=1-A\HF=-686.8656085\RMSD=8.492e-09\RMSF=1.923e-06 \Dipole=0.4434749,-0.8569964,-0.5026202\Quadrupole=-1.0034652,-4.04964 74,5.0531126,0.6721416,1.7649063,1.14448\PG=C01 [X(C14H12O2)]\\@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 2 hours 13 minutes 22.4 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 00:38:49 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: /tmp/webmo-5066/134484/Gau-7200.chk -------------- benzoin 3 redo -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.423832052,0.1102021125,-0.5338926838 C,0,0.2987771557,0.644260736,0.9003148333 C,0,1.2162642971,0.2254148614,2.00688605 C,0,2.1905003009,-0.7586566173,1.8770628638 C,0,2.9770328903,-1.1085775811,2.9629311724 C,0,2.8038147641,-0.4746367004,4.1808891706 C,0,1.8371489858,0.5112557907,4.3189250333 C,0,1.0471218822,0.8549722529,3.2397400916 H,0,0.2913146017,1.6100631652,3.3354906657 H,0,1.7004000552,1.0055742082,5.2638050014 H,0,3.418951417,-0.7460260582,5.0204941924 H,0,3.7253544097,-1.8727730966,2.8539602225 H,0,2.3453297434,-1.2463501596,0.9378930356 O,0,-0.6046561355,1.4005709676,1.112569149 C,0,-0.2976703176,-1.2266500235,-0.685492511 C,0,-1.6781844497,-1.2786942457,-0.5092194458 C,0,-2.3603116693,-2.4719476284,-0.6566672914 C,0,-1.6744560593,-3.631842393,-0.9881867064 C,0,-0.3045025268,-3.5860673476,-1.1683786556 C,0,0.3818450796,-2.3890554213,-1.0163800357 H,0,1.4460702143,-2.3662549542,-1.1565188308 H,0,0.2359541143,-4.4795425571,-1.4260243235 H,0,-2.2056235171,-4.559442026,-1.1051182389 H,0,-3.4260901629,-2.4974419585,-0.5159484502 H,0,-2.214662609,-0.3830779213,-0.2514014039 O,0,1.7710177391,0.0618031688,-0.9136872858 H,0,1.8259301366,0.0135144455,-1.8586232678 H,0,-0.0994246902,0.850760381,-1.1272556843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5267 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4005 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0837 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4972 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1972 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3946 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3857 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0695 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3839 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0751 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3876 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3809 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0751 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0726 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3927 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3865 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3824 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0754 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3877 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0753 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3825 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0753 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3882 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0755 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0737 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9478 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.0278 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 110.0991 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 103.5575 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 113.4162 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.412 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.8526 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.8957 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.5372 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.5388 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.9306 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 116.9206 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1358 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2064 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3985 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.3932 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1933 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.6793 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.127 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0127 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9866 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0007 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.8449 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1796 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9753 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.605 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8263 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5687 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.2499 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.7498 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 118.9915 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5238 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.5866 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.8888 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.2057 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7079 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.0862 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.5524 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1907 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.2568 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2792 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.1095 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.6112 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4467 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.9426 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.6107 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 109.1391 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 84.3729 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -93.6972 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -42.0715 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 139.8584 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -159.4735 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 22.4564 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 63.6652 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) -117.4257 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -171.7456 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 7.1635 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -49.4551 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 129.454 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -161.4321 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 73.4783 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -48.0089 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -5.4943 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 175.8322 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 172.501 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) -6.1725 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -178.4224 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 2.0813 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.2235 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.2727 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 178.9204 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -0.9857 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.1804 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -179.7257 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.4288 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 179.7922 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.0725 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.7065 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.2297 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.7465 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) -179.9923 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.0315 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.9903 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) -179.8508 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.0141 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) -0.3788 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 179.5256 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) 179.7842 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) -0.3114 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 179.1902 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -1.1274 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) 0.2508 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.9331 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -178.9591 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 1.0467 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -0.0473 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) 179.9586 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.2665 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.8996 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.9479 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.2182 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.0754 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) -179.8542 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) 179.9086 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) -0.021 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) 0.1276 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) -179.9644 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) -179.9429 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.0349 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.1415 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.8527 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.9501 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.0558 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 0.423832 0.110202 -0.533893 2 6 0 0.298777 0.644261 0.900315 3 6 0 1.216264 0.225415 2.006886 4 6 0 2.190500 -0.758657 1.877063 5 6 0 2.977033 -1.108578 2.962931 6 6 0 2.803815 -0.474637 4.180889 7 6 0 1.837149 0.511256 4.318925 8 6 0 1.047122 0.854972 3.239740 9 1 0 0.291315 1.610063 3.335491 10 1 0 1.700400 1.005574 5.263805 11 1 0 3.418951 -0.746026 5.020494 12 1 0 3.725354 -1.872773 2.853960 13 1 0 2.345330 -1.246350 0.937893 14 8 0 -0.604656 1.400571 1.112569 15 6 0 -0.297670 -1.226650 -0.685493 16 6 0 -1.678184 -1.278694 -0.509219 17 6 0 -2.360312 -2.471948 -0.656667 18 6 0 -1.674456 -3.631842 -0.988187 19 6 0 -0.304503 -3.586067 -1.168379 20 6 0 0.381845 -2.389055 -1.016380 21 1 0 1.446070 -2.366255 -1.156519 22 1 0 0.235954 -4.479543 -1.426024 23 1 0 -2.205624 -4.559442 -1.105118 24 1 0 -3.426090 -2.497442 -0.515948 25 1 0 -2.214663 -0.383078 -0.251401 26 8 0 1.771018 0.061803 -0.913687 27 1 0 1.825930 0.013514 -1.858623 28 1 0 -0.099425 0.850760 -1.127256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535516 0.000000 3 C 2.663978 1.497236 0.000000 4 C 3.112674 2.549673 1.390822 0.000000 5 C 4.498004 3.807871 2.407045 1.385709 0.000000 6 C 5.313711 4.276601 2.781488 2.400924 1.383946 7 C 5.070320 3.751156 2.410960 2.774928 2.400399 8 C 3.896598 2.465224 1.394590 2.401666 2.767076 9 H 4.152020 2.619716 2.130252 3.368197 3.839647 10 H 6.003717 4.597297 3.383867 3.850030 3.375418 11 H 6.368287 5.352034 3.857118 3.374968 2.135486 12 H 5.129307 4.679062 3.378677 2.133392 1.075107 13 H 2.774624 2.786431 2.140941 1.069513 2.125749 14 O 2.331025 1.197184 2.344471 3.613809 4.748491 15 C 1.526670 2.524053 3.413121 3.602319 4.903939 16 C 2.519547 3.097244 4.119583 4.575096 5.809976 17 C 3.799214 4.382431 5.211734 5.483160 6.591473 18 C 4.314174 5.073967 5.674959 5.603815 6.604131 19 C 3.820399 4.747538 5.188683 4.847061 5.828735 20 C 2.545750 3.589098 4.083117 3.781725 4.920319 21 H 2.750541 3.822310 4.095936 3.513000 4.571156 22 H 4.679418 5.627536 5.906141 5.345618 6.175747 23 H 5.389426 6.113289 6.654979 6.531866 7.437568 24 H 4.649950 5.074518 5.943913 6.347910 7.418324 25 H 2.699033 2.949450 4.152275 4.906820 6.149145 26 O 1.400534 2.407769 2.977292 2.938946 4.225214 27 H 1.931357 3.215863 3.919025 3.832037 5.082471 28 H 1.083653 2.076596 3.456145 4.106082 5.480258 6 7 8 9 10 6 C 0.000000 7 C 1.387617 0.000000 8 C 2.395744 1.380914 0.000000 9 H 3.372437 2.136381 1.072649 0.000000 10 H 2.140387 1.075104 2.132204 2.463600 0.000000 11 H 1.075631 2.138938 3.370439 4.262922 2.465912 12 H 2.136530 3.375653 3.842180 4.914738 4.265287 13 H 3.364933 3.844321 3.376300 4.257529 4.919412 14 O 4.954661 4.127228 2.747891 2.405833 4.764668 15 C 5.819485 5.711564 4.642097 4.956022 6.661025 16 C 6.536968 6.234779 5.102404 5.196695 7.068276 17 C 7.352510 7.160635 6.153128 6.295336 7.977125 18 C 7.532742 7.593554 6.738980 7.073614 8.484261 19 C 6.925121 7.175321 6.401659 6.902145 8.153269 20 C 6.045043 6.244613 5.392668 5.911000 7.259671 21 H 5.823196 6.197862 5.464664 6.109232 7.256340 22 H 7.353275 7.776653 7.133330 7.730355 8.774105 23 H 8.349969 8.454362 7.666422 8.001031 9.316094 24 H 8.060009 7.754350 6.734501 6.747168 8.482781 25 H 6.696170 6.172916 4.935593 4.808152 6.904605 26 O 5.225815 5.252296 4.290000 4.758376 6.249568 27 H 6.137610 6.197578 5.225696 5.646488 7.192282 28 H 6.193697 5.790204 4.515002 4.543712 6.641460 11 12 13 14 15 11 H 0.000000 12 H 2.461161 0.000000 13 H 4.250955 2.442987 0.000000 14 O 6.005762 5.700545 3.967256 0.000000 15 C 6.826607 5.397215 3.101809 3.198368 0.000000 16 C 7.539381 6.392350 4.275962 3.310759 1.392695 17 C 8.283046 7.051159 5.117399 4.605315 2.409582 18 C 8.388980 6.856703 5.055594 5.557232 2.787851 19 C 7.760934 5.945951 4.114884 5.491755 2.408335 20 C 6.954668 5.140538 2.996703 4.457228 1.386511 21 H 6.683778 4.639246 2.539570 4.852135 2.135696 22 H 8.101125 6.106507 4.526710 6.459630 3.378528 23 H 9.148831 7.620301 5.988460 6.557666 3.863143 24 H 8.976316 7.930300 6.081790 5.080065 3.380927 25 H 7.724132 6.866314 4.790949 2.762959 2.138904 26 O 6.211504 4.664460 2.338685 3.397328 2.447786 27 H 7.101892 5.419810 3.110874 4.081625 2.724688 28 H 7.261097 6.156025 3.826165 2.361009 2.133094 16 17 18 19 20 16 C 0.000000 17 C 1.382350 0.000000 18 C 2.401402 1.387681 0.000000 19 C 2.765043 2.393630 1.382511 0.000000 20 C 2.394543 2.766891 2.402850 1.388169 0.000000 21 H 3.370868 3.840516 3.371607 2.133679 1.073654 22 H 3.840558 3.370897 2.135407 1.075534 2.135235 23 H 3.375884 2.140717 1.075292 2.136755 3.378379 24 H 2.130860 1.075330 2.139648 3.369730 3.842206 25 H 1.075364 2.132799 3.374781 3.840404 3.369123 26 O 3.722569 4.853229 5.051718 4.204713 2.819052 27 H 3.971085 5.014663 5.128254 4.239360 2.926960 28 H 2.721953 4.046412 4.753293 4.441755 3.277243 21 22 23 24 25 21 H 0.000000 22 H 2.450102 0.000000 23 H 4.259997 2.463872 0.000000 24 H 4.915840 4.262338 2.467489 0.000000 25 H 4.260656 4.915921 4.262738 2.451138 0.000000 26 O 2.461712 4.821072 6.099691 5.806708 4.064750 27 H 2.510089 4.785679 6.142729 5.974228 4.366559 28 H 3.569117 5.349193 5.805760 4.759292 2.600713 26 27 28 26 O 0.000000 27 H 0.947761 0.000000 28 H 2.041230 2.223257 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654200 1.023558 -1.135042 2 6 0 0.559516 1.335067 -0.247537 3 6 0 1.665706 0.354611 -0.009286 4 6 0 1.652839 -0.957489 -0.470387 5 6 0 2.705210 -1.809914 -0.177002 6 6 0 3.779630 -1.358100 0.569184 7 6 0 3.803265 -0.049476 1.030080 8 6 0 2.751213 0.798496 0.745380 9 1 0 2.753922 1.810039 1.102239 10 1 0 4.636644 0.304375 1.609837 11 1 0 4.596645 -2.021452 0.791515 12 1 0 2.684938 -2.823492 -0.534916 13 1 0 0.836035 -1.315716 -1.060609 14 8 0 0.570043 2.405932 0.287613 15 6 0 -1.729457 0.276326 -0.350065 16 6 0 -2.349972 0.908109 0.724836 17 6 0 -3.338633 0.262247 1.443379 18 6 0 -3.727237 -1.023785 1.095861 19 6 0 -3.117879 -1.654966 0.027390 20 6 0 -2.122035 -1.008708 -0.692095 21 1 0 -1.654367 -1.509845 -1.518463 22 1 0 -3.412497 -2.651444 -0.250106 23 1 0 -4.497951 -1.525069 1.653504 24 1 0 -3.807874 0.761801 2.271988 25 1 0 -2.052199 1.904360 0.999101 26 8 0 -0.243580 0.352571 -2.293776 27 1 0 -0.924822 0.419139 -2.949313 28 1 0 -1.037975 2.003427 -1.393647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9612809 0.3366710 0.3140344 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.2672184472 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the checkpoint file: /tmp/webmo-5066/134484/Gau-7200.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(RHF) = -686.865608521 A.U. after 1 cycles Convg = 0.2641D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 264 NOA= 56 NOB= 56 NVA= 208 NVB= 208 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.88D-13 3.33D-08 XBig12= 5.65D+01 2.97D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.88D-13 3.33D-08 XBig12= 5.55D+00 3.44D-01. 3 vectors produced by pass 2 Test12= 3.88D-13 3.33D-08 XBig12= 4.76D-01 1.32D-01. 3 vectors produced by pass 3 Test12= 3.88D-13 3.33D-08 XBig12= 4.39D-02 4.12D-02. 3 vectors produced by pass 4 Test12= 3.88D-13 3.33D-08 XBig12= 6.68D-03 1.99D-02. 3 vectors produced by pass 5 Test12= 3.88D-13 3.33D-08 XBig12= 9.86D-04 8.04D-03. 3 vectors produced by pass 6 Test12= 3.88D-13 3.33D-08 XBig12= 1.03D-04 2.08D-03. 3 vectors produced by pass 7 Test12= 3.88D-13 3.33D-08 XBig12= 8.23D-06 5.86D-04. 3 vectors produced by pass 8 Test12= 3.88D-13 3.33D-08 XBig12= 8.74D-07 1.47D-04. 3 vectors produced by pass 9 Test12= 3.88D-13 3.33D-08 XBig12= 6.20D-08 4.77D-05. 3 vectors produced by pass 10 Test12= 3.88D-13 3.33D-08 XBig12= 5.07D-09 1.51D-05. 3 vectors produced by pass 11 Test12= 3.88D-13 3.33D-08 XBig12= 7.56D-10 6.26D-06. 3 vectors produced by pass 12 Test12= 3.88D-13 3.33D-08 XBig12= 4.11D-11 8.85D-07. 3 vectors produced by pass 13 Test12= 3.88D-13 3.33D-08 XBig12= 2.90D-12 2.70D-07. 2 vectors produced by pass 14 Test12= 3.88D-13 3.33D-08 XBig12= 1.93D-13 8.69D-08. Inverted reduced A of dimension 44 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 81 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 8.85D-02 9.31D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 1.25D-02 2.85D-02. 81 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 2.45D-04 1.71D-03. 81 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 2.34D-06 1.58D-04. 81 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.60D-08 9.22D-06. 81 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 9.44D-11 6.59D-07. 81 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 6.39D-13 5.03D-08. 15 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 3.25D-15 3.88D-09. Inverted reduced A of dimension 582 with in-core refinement. Isotropic polarizability for W= 0.000000 130.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58231 -20.55346 -11.33303 -11.30034 -11.24559 Alpha occ. eigenvalues -- -11.23997 -11.23859 -11.23740 -11.23632 -11.23537 Alpha occ. eigenvalues -- -11.23490 -11.23467 -11.23374 -11.23280 -11.23084 Alpha occ. eigenvalues -- -11.23024 -1.40693 -1.38788 -1.16069 -1.15749 Alpha occ. eigenvalues -- -1.05352 -1.03107 -1.01912 -1.01801 -0.95774 Alpha occ. eigenvalues -- -0.86061 -0.83258 -0.83021 -0.81304 -0.75851 Alpha occ. eigenvalues -- -0.72681 -0.71687 -0.69106 -0.66559 -0.64886 Alpha occ. eigenvalues -- -0.63886 -0.62666 -0.61415 -0.60433 -0.60032 Alpha occ. eigenvalues -- -0.59010 -0.58649 -0.55217 -0.53905 -0.51844 Alpha occ. eigenvalues -- -0.51129 -0.50419 -0.49456 -0.49250 -0.48870 Alpha occ. eigenvalues -- -0.46009 -0.41152 -0.34108 -0.33683 -0.33414 Alpha occ. eigenvalues -- -0.32888 Alpha virt. eigenvalues -- 0.09182 0.13524 0.14320 0.15011 0.21087 Alpha virt. eigenvalues -- 0.22684 0.24294 0.24741 0.27822 0.29881 Alpha virt. eigenvalues -- 0.30741 0.31107 0.31918 0.33188 0.33793 Alpha virt. eigenvalues -- 0.34411 0.35708 0.37659 0.39624 0.40589 Alpha virt. eigenvalues -- 0.43645 0.44985 0.46300 0.47276 0.48125 Alpha virt. eigenvalues -- 0.48549 0.49118 0.51674 0.52929 0.54331 Alpha virt. eigenvalues -- 0.57174 0.59731 0.67925 0.69344 0.71711 Alpha virt. eigenvalues -- 0.73986 0.74687 0.75774 0.75994 0.77362 Alpha virt. eigenvalues -- 0.77888 0.78632 0.78814 0.80010 0.81131 Alpha virt. eigenvalues -- 0.81963 0.82312 0.82841 0.83286 0.83927 Alpha virt. eigenvalues -- 0.83967 0.84344 0.84677 0.86286 0.87536 Alpha virt. eigenvalues -- 0.89104 0.89454 0.90842 0.92279 0.94061 Alpha virt. eigenvalues -- 0.96966 0.98397 0.99956 1.02025 1.03488 Alpha virt. eigenvalues -- 1.06059 1.07753 1.08918 1.10621 1.10987 Alpha virt. eigenvalues -- 1.11442 1.11863 1.12165 1.12790 1.14511 Alpha virt. eigenvalues -- 1.14813 1.15999 1.17294 1.17557 1.18820 Alpha virt. eigenvalues -- 1.20942 1.21059 1.21357 1.23261 1.25060 Alpha virt. eigenvalues -- 1.25877 1.27562 1.29898 1.32309 1.32991 Alpha virt. eigenvalues -- 1.34014 1.36325 1.38503 1.39208 1.39734 Alpha virt. eigenvalues -- 1.42713 1.44847 1.46356 1.47443 1.48575 Alpha virt. eigenvalues -- 1.50744 1.53352 1.54659 1.58362 1.63858 Alpha virt. eigenvalues -- 1.65170 1.67969 1.69619 1.70245 1.70526 Alpha virt. eigenvalues -- 1.72233 1.72912 1.73505 1.75994 1.76766 Alpha virt. eigenvalues -- 1.77505 1.77806 1.78860 1.79297 1.82594 Alpha virt. eigenvalues -- 1.87956 1.90629 1.96952 2.01160 2.02805 Alpha virt. eigenvalues -- 2.05546 2.08595 2.10639 2.12096 2.13561 Alpha virt. eigenvalues -- 2.14545 2.17916 2.18792 2.20468 2.22555 Alpha virt. eigenvalues -- 2.23880 2.25639 2.27740 2.31144 2.31660 Alpha virt. eigenvalues -- 2.33637 2.34101 2.38163 2.39799 2.40566 Alpha virt. eigenvalues -- 2.42080 2.43978 2.46583 2.47103 2.47632 Alpha virt. eigenvalues -- 2.48749 2.49930 2.50266 2.51973 2.55377 Alpha virt. eigenvalues -- 2.58447 2.62289 2.63752 2.64225 2.64614 Alpha virt. eigenvalues -- 2.64733 2.66228 2.70414 2.73100 2.76674 Alpha virt. eigenvalues -- 2.82484 2.90124 2.90558 2.93651 2.94349 Alpha virt. eigenvalues -- 2.95293 2.96790 2.98516 3.01207 3.03154 Alpha virt. eigenvalues -- 3.04935 3.08811 3.10536 3.12146 3.12853 Alpha virt. eigenvalues -- 3.13210 3.13986 3.17183 3.23403 3.26349 Alpha virt. eigenvalues -- 3.28692 3.40128 3.41995 3.46792 3.56229 Alpha virt. eigenvalues -- 3.82425 3.84459 4.28488 4.48167 4.52690 Alpha virt. eigenvalues -- 4.52898 4.54323 4.55032 4.58501 4.59887 Alpha virt. eigenvalues -- 4.70066 4.76231 4.76773 4.81348 4.86308 Alpha virt. eigenvalues -- 5.06777 5.14704 5.18566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889143 0.358653 -0.090706 0.001960 -0.000307 -0.000014 2 C 0.358653 4.397656 0.363526 -0.029042 0.002309 0.000010 3 C -0.090706 0.363526 4.986490 0.550276 -0.035642 -0.030816 4 C 0.001960 -0.029042 0.550276 4.909673 0.537331 -0.044856 5 C -0.000307 0.002309 -0.035642 0.537331 4.913468 0.554462 6 C -0.000014 0.000010 -0.030816 -0.044856 0.554462 4.872863 7 C 0.000007 0.002455 -0.040938 -0.034827 -0.043653 0.543490 8 C 0.005204 -0.036908 0.533058 -0.053321 -0.035397 -0.042526 9 H 0.000306 -0.005338 -0.025906 0.003131 0.000041 0.002385 10 H 0.000001 -0.000093 0.002101 0.000215 0.002550 -0.031063 11 H 0.000000 0.000006 0.000235 0.002597 -0.030419 0.382649 12 H 0.000005 -0.000076 0.001649 -0.029456 0.384614 -0.030356 13 H 0.000706 -0.003538 -0.022001 0.370784 -0.029294 0.002445 14 O -0.075335 0.555873 -0.084826 0.002488 -0.000053 -0.000012 15 C 0.323217 -0.066193 0.004986 -0.001656 -0.000001 0.000002 16 C -0.050281 -0.000601 0.001295 -0.000179 0.000004 0.000000 17 C 0.001677 0.000187 0.000001 -0.000004 0.000000 0.000000 18 C 0.000194 -0.000003 0.000000 0.000002 0.000000 0.000000 19 C 0.001819 0.000004 -0.000038 -0.000034 0.000000 0.000000 20 C -0.032750 -0.001846 0.000443 -0.001414 -0.000003 0.000001 21 H -0.004920 -0.000031 0.000031 -0.000408 0.000003 0.000000 22 H -0.000095 0.000001 0.000000 -0.000001 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000088 0.000002 0.000000 0.000000 0.000000 0.000000 25 H -0.002296 0.000054 0.000292 -0.000022 0.000000 0.000000 26 O 0.171992 -0.040831 0.007501 -0.011066 0.000036 0.000005 27 H -0.016732 0.006182 -0.000576 0.000503 -0.000002 0.000000 28 H 0.425374 -0.056872 0.004662 -0.000075 0.000005 0.000000 7 8 9 10 11 12 1 C 0.000007 0.005204 0.000306 0.000001 0.000000 0.000005 2 C 0.002455 -0.036908 -0.005338 -0.000093 0.000006 -0.000076 3 C -0.040938 0.533058 -0.025906 0.002101 0.000235 0.001649 4 C -0.034827 -0.053321 0.003131 0.000215 0.002597 -0.029456 5 C -0.043653 -0.035397 0.000041 0.002550 -0.030419 0.384614 6 C 0.543490 -0.042526 0.002385 -0.031063 0.382649 -0.030356 7 C 4.925318 0.534307 -0.030463 0.384815 -0.030542 0.002531 8 C 0.534307 4.913827 0.377059 -0.029894 0.002432 0.000266 9 H -0.030463 0.377059 0.425550 -0.001351 -0.000099 0.000011 10 H 0.384815 -0.029894 -0.001351 0.468332 -0.001591 -0.000113 11 H -0.030542 0.002432 -0.000099 -0.001591 0.469768 -0.001626 12 H 0.002531 0.000266 0.000011 -0.000113 -0.001626 0.469963 13 H 0.000047 0.003018 -0.000098 0.000009 -0.000103 -0.001263 14 O 0.000896 0.000922 0.009460 0.000002 0.000000 0.000000 15 C -0.000007 -0.000126 -0.000015 0.000000 0.000000 -0.000001 16 C 0.000000 -0.000050 -0.000002 0.000000 0.000000 0.000000 17 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000007 0.000000 0.000000 0.000000 -0.000002 21 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000000 26 O -0.000009 -0.000121 -0.000008 0.000000 0.000000 -0.000006 27 H 0.000000 0.000009 0.000000 0.000000 0.000000 0.000000 28 H -0.000001 -0.000092 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000706 -0.075335 0.323217 -0.050281 0.001677 0.000194 2 C -0.003538 0.555873 -0.066193 -0.000601 0.000187 -0.000003 3 C -0.022001 -0.084826 0.004986 0.001295 0.000001 0.000000 4 C 0.370784 0.002488 -0.001656 -0.000179 -0.000004 0.000002 5 C -0.029294 -0.000053 -0.000001 0.000004 0.000000 0.000000 6 C 0.002445 -0.000012 0.000002 0.000000 0.000000 0.000000 7 C 0.000047 0.000896 -0.000007 0.000000 0.000000 0.000000 8 C 0.003018 0.000922 -0.000126 -0.000050 -0.000001 0.000000 9 H -0.000098 0.009460 -0.000015 -0.000002 0.000000 0.000000 10 H 0.000009 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000103 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001263 0.000000 -0.000001 0.000000 0.000000 0.000000 13 H 0.427345 0.000004 -0.000689 -0.000020 -0.000009 -0.000006 14 O 0.000004 8.137164 -0.003403 0.001050 0.000133 0.000001 15 C -0.000689 -0.003403 4.970062 0.534645 -0.037921 -0.033498 16 C -0.000020 0.001050 0.534645 4.946835 0.545444 -0.045206 17 C -0.000009 0.000133 -0.037921 0.545444 4.888257 0.548833 18 C -0.000006 0.000001 -0.033498 -0.045206 0.548833 4.888276 19 C 0.000087 0.000001 -0.037907 -0.036666 -0.042966 0.558630 20 C 0.001959 -0.000041 0.562649 -0.042957 -0.036775 -0.044178 21 H 0.000550 -0.000001 -0.030838 0.003269 0.000062 0.002499 22 H 0.000000 0.000000 0.002241 0.000238 0.002645 -0.030273 23 H 0.000000 0.000000 0.000252 0.002606 -0.030551 0.383545 24 H 0.000000 -0.000001 0.002051 -0.029417 0.383334 -0.030731 25 H 0.000000 0.005410 -0.032590 0.377400 -0.025850 0.002420 26 O 0.004567 0.001356 -0.044756 0.002804 -0.000039 -0.000008 27 H -0.000046 -0.000134 -0.001895 -0.000155 -0.000002 -0.000004 28 H 0.000217 0.005006 -0.054541 -0.000943 0.000104 0.000010 19 20 21 22 23 24 1 C 0.001819 -0.032750 -0.004920 -0.000095 0.000007 -0.000088 2 C 0.000004 -0.001846 -0.000031 0.000001 0.000000 0.000002 3 C -0.000038 0.000443 0.000031 0.000000 0.000000 0.000000 4 C -0.000034 -0.001414 -0.000408 -0.000001 0.000000 0.000000 5 C 0.000000 -0.000003 0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000007 0.000002 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 13 H 0.000087 0.001959 0.000550 0.000000 0.000000 0.000000 14 O 0.000001 -0.000041 -0.000001 0.000000 0.000000 -0.000001 15 C -0.037907 0.562649 -0.030838 0.002241 0.000252 0.002051 16 C -0.036666 -0.042957 0.003269 0.000238 0.002606 -0.029417 17 C -0.042966 -0.036775 0.000062 0.002645 -0.030551 0.383334 18 C 0.558630 -0.044178 0.002499 -0.030273 0.383545 -0.030731 19 C 4.892136 0.532661 -0.030024 0.384394 -0.030724 0.002650 20 C 0.532661 4.937955 0.379449 -0.031893 0.002575 0.000240 21 H -0.030024 0.379449 0.462884 -0.001483 -0.000111 0.000011 22 H 0.384394 -0.031893 -0.001483 0.473186 -0.001695 -0.000114 23 H -0.030724 0.002575 -0.000111 -0.001695 0.471891 -0.001620 24 H 0.002650 0.000240 0.000011 -0.000114 -0.001620 0.468513 25 H 0.000136 0.002732 -0.000105 0.000010 -0.000105 -0.001495 26 O 0.000535 -0.005187 0.008150 0.000001 0.000000 0.000000 27 H -0.000049 0.001825 -0.000284 0.000001 0.000000 0.000000 28 H 0.000025 0.001960 0.000164 0.000002 0.000000 -0.000003 25 26 27 28 1 C -0.002296 0.171992 -0.016732 0.425374 2 C 0.000054 -0.040831 0.006182 -0.056872 3 C 0.000292 0.007501 -0.000576 0.004662 4 C -0.000022 -0.011066 0.000503 -0.000075 5 C 0.000000 0.000036 -0.000002 0.000005 6 C 0.000000 0.000005 0.000000 0.000000 7 C 0.000000 -0.000009 0.000000 -0.000001 8 C -0.000008 -0.000121 0.000009 -0.000092 9 H 0.000000 -0.000008 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000006 0.000000 0.000000 13 H 0.000000 0.004567 -0.000046 0.000217 14 O 0.005410 0.001356 -0.000134 0.005006 15 C -0.032590 -0.044756 -0.001895 -0.054541 16 C 0.377400 0.002804 -0.000155 -0.000943 17 C -0.025850 -0.000039 -0.000002 0.000104 18 C 0.002420 -0.000008 -0.000004 0.000010 19 C 0.000136 0.000535 -0.000049 0.000025 20 C 0.002732 -0.005187 0.001825 0.001960 21 H -0.000105 0.008150 -0.000284 0.000164 22 H 0.000010 0.000001 0.000001 0.000002 23 H -0.000105 0.000000 0.000000 0.000000 24 H -0.001495 0.000000 0.000000 -0.000003 25 H 0.438762 0.000033 -0.000010 0.001756 26 O 0.000033 8.433153 0.258750 -0.030709 27 H -0.000010 0.258750 0.305579 -0.006514 28 H 0.001756 -0.030709 -0.006514 0.501137 Mulliken atomic charges: 1 1 C 0.093257 2 C 0.554456 3 C -0.125099 4 C -0.172600 5 C -0.220054 6 C -0.178669 7 C -0.213425 8 C -0.171668 9 H 0.245337 10 H 0.206079 11 H 0.206693 12 H 0.203863 13 H 0.245326 14 O -0.555960 15 C -0.054066 16 C -0.209112 17 C -0.196561 18 C -0.200501 19 C -0.194668 20 C -0.227411 21 H 0.211133 22 H 0.202836 23 H 0.203930 24 H 0.206668 25 H 0.233475 26 O -0.756141 27 H 0.453551 28 H 0.209329 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302586 2 C 0.554456 3 C -0.125099 4 C 0.072727 5 C -0.016191 6 C 0.028024 7 C -0.007346 8 C 0.073670 14 O -0.555960 15 C -0.054066 16 C 0.024363 17 C 0.010107 18 C 0.003430 19 C 0.008168 20 C -0.016278 26 O -0.302590 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.495180 2 C 1.034696 3 C -0.279606 4 C 0.032722 5 C -0.111030 6 C 0.077839 7 C -0.101614 8 C 0.022968 9 H 0.076293 10 H 0.018923 11 H 0.020573 12 H 0.021977 13 H 0.075584 14 O -0.857164 15 C -0.040500 16 C -0.078706 17 C 0.005537 18 C -0.031145 19 C 0.001141 20 C -0.089373 21 H 0.053280 22 H 0.017281 23 H 0.021518 24 H 0.019937 25 H 0.062420 26 O -0.703936 27 H 0.309022 28 H -0.073819 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.421361 2 C 1.034696 3 C -0.279606 4 C 0.108306 5 C -0.089052 6 C 0.098412 7 C -0.082691 8 C 0.099261 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.857164 15 C -0.040500 16 C -0.016285 17 C 0.025474 18 C -0.009627 19 C 0.018423 20 C -0.036093 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 O -0.394914 27 H 0.000000 28 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3757.8400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2919 Y= -2.2396 Z= -0.9812 Tot= 2.7654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1875 YY= -92.5511 ZZ= -88.0730 XY= -2.3734 XZ= 3.8685 YZ= 0.2219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4164 YY= -4.9473 ZZ= -0.4691 XY= -2.3734 XZ= 3.8685 YZ= 0.2219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4392 YYY= -22.0556 ZZZ= -26.5260 XYY= -4.6976 XXY= -14.3533 XXZ= 31.6155 XZZ= -22.2462 YZZ= 11.6246 YYZ= -12.0116 XYZ= 2.3339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3438.4453 YYYY= -932.7450 ZZZZ= -552.1909 XXXY= 12.3271 XXXZ= 14.9880 YYYX= -14.1358 YYYZ= 4.0032 ZZZX= 33.5205 ZZZY= -1.9030 XXYY= -671.4564 XXZZ= -652.0539 YYZZ= -245.7382 XXYZ= -0.4483 YYXZ= 1.9234 ZZXY= -2.5709 N-N= 1.013267218447D+03 E-N=-3.632499196952D+03 KE= 6.860545360417D+02 Exact polarizability: 150.822 0.912 141.720 -0.876 17.675 99.507 Approx polarizability: 127.143 1.978 149.363 -0.728 21.853 105.525 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0002 0.0006 0.1165 0.2847 0.3571 Low frequencies --- 24.2491 29.4231 62.4655 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 -- 24.2491 29.4231 62.4655 Red. masses -- 4.8943 4.2320 4.1862 Frc consts -- 0.0017 0.0022 0.0096 IR Inten -- 1.1706 0.1091 0.8095 Raman Activ -- 8.3442 6.0199 8.2738 Depolar (P) -- 0.7385 0.7495 0.7498 Depolar (U) -- 0.8496 0.8568 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 0.00 0.02 -0.01 0.00 -0.08 -0.02 2 6 0.01 0.05 -0.09 0.01 0.05 -0.04 0.00 -0.05 -0.03 3 6 -0.04 0.01 -0.04 -0.02 0.03 0.01 0.02 -0.01 -0.01 4 6 0.02 0.05 -0.16 -0.11 -0.01 0.13 0.12 0.01 -0.08 5 6 -0.03 0.02 -0.10 -0.15 -0.04 0.17 0.16 0.06 -0.08 6 6 -0.13 -0.06 0.09 -0.09 -0.02 0.08 0.09 0.07 0.01 7 6 -0.18 -0.10 0.22 0.00 0.02 -0.05 -0.02 0.04 0.11 8 6 -0.13 -0.06 0.15 0.03 0.05 -0.09 -0.05 0.00 0.09 9 1 -0.17 -0.09 0.23 0.10 0.08 -0.18 -0.13 -0.02 0.15 10 1 -0.26 -0.16 0.36 0.04 0.04 -0.12 -0.08 0.05 0.18 11 1 -0.16 -0.08 0.15 -0.11 -0.04 0.11 0.11 0.11 0.02 12 1 0.02 0.05 -0.19 -0.21 -0.07 0.27 0.24 0.08 -0.15 13 1 0.10 0.11 -0.30 -0.16 -0.03 0.20 0.17 0.00 -0.15 14 8 0.05 0.07 -0.15 0.04 0.08 -0.10 -0.03 -0.04 -0.04 15 6 0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.03 0.01 16 6 0.05 0.00 0.00 0.14 -0.10 0.11 0.12 -0.05 0.10 17 6 0.11 -0.03 0.06 0.16 -0.14 0.11 0.09 0.00 0.10 18 6 0.15 -0.05 0.09 0.07 -0.08 -0.01 -0.09 0.08 0.00 19 6 0.13 -0.04 0.08 -0.05 0.02 -0.13 -0.22 0.10 -0.08 20 6 0.07 -0.01 0.02 -0.07 0.05 -0.13 -0.17 0.04 -0.08 21 1 0.06 0.00 0.01 -0.15 0.12 -0.22 -0.27 0.05 -0.13 22 1 0.16 -0.06 0.11 -0.12 0.06 -0.22 -0.35 0.16 -0.15 23 1 0.19 -0.07 0.13 0.09 -0.10 0.00 -0.12 0.12 0.00 24 1 0.12 -0.03 0.07 0.25 -0.21 0.20 0.19 -0.02 0.17 25 1 0.02 0.02 -0.02 0.20 -0.15 0.20 0.25 -0.11 0.16 26 8 -0.06 0.06 -0.08 0.01 0.04 -0.02 -0.01 -0.12 0.00 27 1 -0.10 0.05 -0.05 0.05 0.10 -0.05 0.02 -0.06 -0.03 28 1 -0.05 0.04 -0.03 -0.03 0.01 -0.01 0.01 -0.08 -0.06 4 5 6 A A A Frequencies -- 110.6124 161.0701 187.6004 Red. masses -- 6.9623 5.1045 5.3750 Frc consts -- 0.0502 0.0780 0.1115 IR Inten -- 5.3008 0.4630 1.6024 Raman Activ -- 2.2235 3.6512 0.7774 Depolar (P) -- 0.6980 0.7424 0.7500 Depolar (U) -- 0.8221 0.8522 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.15 -0.03 0.03 0.01 0.07 -0.08 0.01 2 6 0.10 0.07 -0.04 0.04 -0.04 -0.07 0.01 0.10 0.01 3 6 0.07 0.03 0.00 0.13 0.03 -0.23 0.06 0.16 -0.07 4 6 0.05 0.04 -0.02 0.14 0.00 -0.14 -0.05 0.18 -0.11 5 6 0.03 0.01 -0.03 0.04 -0.04 0.12 -0.16 0.06 -0.08 6 6 0.03 -0.02 0.00 -0.05 -0.04 0.25 -0.17 -0.07 -0.01 7 6 0.05 -0.03 0.02 0.01 0.03 0.05 -0.04 -0.07 -0.01 8 6 0.07 0.00 0.02 0.10 0.06 -0.19 0.07 0.06 -0.04 9 1 0.09 -0.01 0.02 0.11 0.09 -0.28 0.15 0.05 -0.02 10 1 0.04 -0.06 0.04 -0.04 0.04 0.11 -0.02 -0.17 0.04 11 1 0.02 -0.04 0.00 -0.15 -0.09 0.49 -0.26 -0.16 0.05 12 1 0.02 0.02 -0.05 0.02 -0.08 0.24 -0.26 0.07 -0.10 13 1 0.05 0.06 -0.04 0.19 -0.01 -0.21 -0.06 0.27 -0.14 14 8 0.27 0.18 -0.28 -0.03 -0.13 0.13 -0.15 0.06 0.10 15 6 0.02 -0.07 0.16 0.00 0.01 0.04 0.13 -0.11 0.07 16 6 -0.08 -0.08 0.11 -0.02 0.00 0.04 0.13 -0.07 0.05 17 6 -0.21 -0.07 -0.04 -0.03 -0.01 0.01 0.02 0.03 -0.03 18 6 -0.22 -0.04 -0.13 -0.04 -0.01 -0.02 -0.09 0.07 -0.06 19 6 -0.08 -0.04 -0.05 -0.01 0.01 -0.01 -0.03 -0.01 0.02 20 6 0.04 -0.06 0.10 0.01 0.02 0.02 0.08 -0.10 0.08 21 1 0.11 -0.05 0.14 0.02 0.02 0.02 0.10 -0.15 0.12 22 1 -0.08 -0.03 -0.12 -0.01 0.01 -0.03 -0.09 0.01 0.01 23 1 -0.34 -0.01 -0.27 -0.06 -0.01 -0.05 -0.20 0.16 -0.14 24 1 -0.31 -0.07 -0.10 -0.05 -0.02 0.01 0.00 0.08 -0.07 25 1 -0.10 -0.09 0.16 -0.02 -0.01 0.06 0.19 -0.09 0.05 26 8 -0.10 0.04 0.09 -0.16 0.10 -0.08 0.14 -0.14 0.06 27 1 -0.18 0.02 0.16 -0.30 0.02 0.05 0.17 -0.20 0.03 28 1 -0.09 -0.02 0.20 -0.03 0.06 0.11 -0.04 -0.15 -0.08 7 8 9 A A A Frequencies -- 232.5781 256.9719 286.9421 Red. masses -- 5.3610 3.9259 4.9259 Frc consts -- 0.1709 0.1527 0.2390 IR Inten -- 4.4530 1.1436 9.1099 Raman Activ -- 6.0424 3.1850 0.4792 Depolar (P) -- 0.7468 0.6785 0.2395 Depolar (U) -- 0.8550 0.8084 0.3864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.04 -0.03 0.01 -0.04 -0.05 2 6 0.02 0.04 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.00 3 6 0.07 0.06 -0.07 -0.07 -0.05 0.00 0.12 0.11 0.14 4 6 0.05 0.06 -0.08 -0.05 -0.07 0.02 0.02 0.14 0.12 5 6 0.00 0.01 -0.04 0.00 -0.02 0.01 -0.04 0.03 0.02 6 6 -0.04 -0.06 0.04 0.01 0.05 -0.04 0.05 -0.08 -0.05 7 6 0.01 -0.05 0.02 -0.05 0.04 -0.02 0.15 -0.11 0.04 8 6 0.07 0.01 -0.05 -0.10 -0.02 0.01 0.18 0.00 0.16 9 1 0.11 0.01 -0.05 -0.14 -0.02 0.00 0.29 -0.02 0.22 10 1 -0.01 -0.09 0.07 -0.06 0.08 -0.04 0.21 -0.20 0.01 11 1 -0.10 -0.10 0.12 0.05 0.09 -0.08 0.03 -0.14 -0.15 12 1 -0.04 0.01 -0.04 0.04 -0.02 0.02 -0.15 0.05 -0.04 13 1 0.06 0.08 -0.10 -0.04 -0.10 0.04 -0.04 0.23 0.14 14 8 0.03 0.05 -0.01 -0.04 -0.04 0.02 -0.13 0.02 -0.02 15 6 -0.14 0.17 -0.02 0.09 0.11 0.10 -0.01 0.01 -0.04 16 6 -0.20 0.09 0.00 0.08 0.04 0.14 -0.02 0.02 -0.05 17 6 -0.07 -0.08 0.04 0.01 -0.01 0.00 0.02 0.00 -0.02 18 6 0.10 -0.14 0.06 0.01 0.03 -0.16 0.04 -0.01 0.01 19 6 0.05 0.01 -0.06 0.13 0.06 -0.10 0.00 0.00 -0.02 20 6 -0.09 0.17 -0.09 0.18 0.11 0.04 -0.03 0.01 -0.05 21 1 -0.08 0.26 -0.13 0.27 0.16 0.07 -0.05 0.01 -0.06 22 1 0.14 0.00 -0.10 0.17 0.07 -0.17 0.00 0.00 -0.02 23 1 0.25 -0.28 0.14 -0.08 0.02 -0.28 0.08 -0.03 0.05 24 1 -0.07 -0.18 0.10 -0.06 -0.08 0.00 0.03 0.00 -0.02 25 1 -0.30 0.11 0.04 0.07 0.02 0.23 -0.03 0.03 -0.08 26 8 0.06 -0.27 0.19 -0.14 -0.16 0.03 -0.26 -0.06 -0.14 27 1 0.27 -0.09 0.00 -0.33 -0.45 0.20 -0.51 -0.17 0.10 28 1 0.13 0.01 -0.20 0.04 0.03 -0.12 0.06 -0.01 0.01 10 11 12 A A A Frequencies -- 310.4341 401.3212 446.8808 Red. masses -- 1.1675 7.4361 5.5732 Frc consts -- 0.0663 0.7056 0.6558 IR Inten -- 161.0795 2.6323 0.5124 Raman Activ -- 1.5605 2.3830 2.3327 Depolar (P) -- 0.7250 0.2785 0.6263 Depolar (U) -- 0.8406 0.4356 0.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.03 -0.06 0.12 0.12 0.00 -0.15 2 6 0.00 -0.01 0.00 0.11 -0.04 0.10 0.15 -0.02 -0.12 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.10 0.05 -0.08 4 6 0.00 0.00 0.01 -0.11 0.05 -0.04 -0.05 0.06 -0.01 5 6 0.00 0.00 0.00 -0.10 0.08 -0.05 -0.14 0.01 0.10 6 6 0.00 0.00 0.00 -0.14 0.13 -0.02 -0.03 0.10 -0.13 7 6 0.00 0.00 0.00 -0.08 0.12 0.01 -0.01 0.06 0.01 8 6 0.00 0.00 0.01 -0.05 0.10 0.00 -0.05 0.03 0.15 9 1 0.00 0.00 0.01 -0.11 0.11 -0.05 -0.17 -0.03 0.30 10 1 0.01 0.00 0.00 -0.06 0.08 0.02 0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.15 0.12 -0.02 0.03 0.13 -0.28 12 1 0.00 0.00 0.01 -0.04 0.08 -0.03 -0.20 -0.04 0.24 13 1 -0.01 0.00 0.01 -0.14 0.10 -0.02 -0.09 0.12 0.00 14 8 -0.02 -0.01 -0.01 0.36 -0.08 0.17 0.14 -0.13 0.08 15 6 0.01 0.01 0.02 0.04 -0.12 -0.05 0.01 0.08 0.01 16 6 0.02 0.00 0.03 0.04 -0.01 -0.17 -0.03 -0.05 0.11 17 6 -0.01 0.01 -0.01 0.08 0.07 -0.10 -0.13 -0.07 0.02 18 6 -0.01 0.01 -0.02 0.12 0.03 0.02 -0.12 -0.09 0.07 19 6 0.03 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.02 0.10 20 6 0.03 0.01 0.01 -0.04 -0.10 -0.12 -0.08 0.09 0.06 21 1 0.02 0.05 -0.01 -0.11 -0.11 -0.15 -0.14 0.08 0.03 22 1 0.04 0.00 0.00 -0.13 -0.01 0.01 0.12 -0.05 0.07 23 1 -0.03 0.01 -0.05 0.18 0.05 0.13 -0.11 -0.12 0.05 24 1 -0.04 0.01 -0.02 0.08 0.13 -0.13 -0.17 -0.04 -0.02 25 1 0.02 0.00 0.04 0.07 0.02 -0.30 -0.05 -0.09 0.26 26 8 -0.06 -0.05 -0.02 -0.22 -0.14 0.08 0.10 -0.02 -0.20 27 1 0.36 0.85 -0.36 -0.26 0.13 0.16 0.02 -0.13 -0.13 28 1 0.02 -0.01 -0.01 0.04 -0.04 0.16 0.17 0.01 -0.18 13 14 15 A A A Frequencies -- 453.8147 459.4249 495.1165 Red. masses -- 2.9258 3.0906 4.1991 Frc consts -- 0.3550 0.3843 0.6065 IR Inten -- 0.4582 0.6038 2.5944 Raman Activ -- 0.1753 0.5529 0.8005 Depolar (P) -- 0.4530 0.6694 0.7161 Depolar (U) -- 0.6235 0.8019 0.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.03 0.01 0.03 0.06 -0.06 -0.03 2 6 0.01 -0.01 -0.01 -0.03 0.02 0.03 -0.01 -0.16 0.09 3 6 0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.08 -0.09 0.27 4 6 -0.09 -0.05 0.16 0.06 0.01 -0.08 0.00 0.06 -0.07 5 6 0.08 0.05 -0.15 -0.01 -0.03 0.06 0.00 0.06 -0.13 6 6 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.17 -0.01 0.15 7 6 -0.09 -0.05 0.16 0.05 0.01 -0.08 0.06 0.08 -0.10 8 6 0.09 0.06 -0.15 -0.04 -0.04 0.05 0.05 0.08 -0.01 9 1 0.19 0.12 -0.33 -0.06 -0.06 0.11 0.13 0.15 -0.21 10 1 -0.18 -0.12 0.34 0.09 0.06 -0.17 0.20 0.08 -0.30 11 1 0.00 0.01 -0.03 -0.01 -0.03 0.07 -0.28 -0.09 0.32 12 1 0.16 0.11 -0.31 -0.04 -0.05 0.11 0.11 0.12 -0.30 13 1 -0.22 -0.12 0.38 0.12 0.03 -0.19 0.07 0.20 -0.24 14 8 0.01 -0.02 0.01 -0.03 0.04 -0.01 0.04 -0.08 -0.07 15 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.03 0.06 -0.01 16 6 0.06 -0.04 0.07 0.14 -0.07 0.09 -0.01 0.01 0.05 17 6 -0.07 0.02 -0.05 -0.11 0.09 -0.13 -0.01 -0.03 0.03 18 6 -0.01 -0.01 0.00 0.03 0.01 0.00 -0.04 -0.01 -0.02 19 6 0.06 -0.03 0.06 0.13 -0.07 0.10 0.03 0.01 0.02 20 6 -0.06 0.04 -0.04 -0.13 0.06 -0.15 0.01 0.05 0.04 21 1 -0.13 0.08 -0.10 -0.28 0.13 -0.27 0.05 0.05 0.06 22 1 0.14 -0.07 0.12 0.26 -0.15 0.25 0.09 -0.01 0.01 23 1 -0.01 -0.01 0.00 0.05 0.01 0.02 -0.06 -0.02 -0.05 24 1 -0.14 0.06 -0.11 -0.26 0.18 -0.27 0.00 -0.06 0.06 25 1 0.12 -0.08 0.15 0.31 -0.15 0.20 -0.01 -0.01 0.12 26 8 0.01 0.01 -0.03 -0.02 0.00 0.05 0.05 0.01 -0.10 27 1 -0.03 -0.06 0.00 -0.05 -0.09 0.08 -0.05 -0.08 -0.01 28 1 0.02 0.01 -0.02 -0.04 0.00 0.03 0.19 0.00 0.01 16 17 18 A A A Frequencies -- 510.2699 551.8032 665.7212 Red. masses -- 4.5417 5.3385 4.7347 Frc consts -- 0.6967 0.9577 1.2363 IR Inten -- 4.0402 7.6086 77.4438 Raman Activ -- 1.3699 4.2664 0.9499 Depolar (P) -- 0.1099 0.1218 0.7412 Depolar (U) -- 0.1980 0.2172 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.13 0.11 0.06 -0.12 0.25 0.03 0.10 2 6 0.05 -0.12 -0.03 0.03 0.22 0.01 0.16 0.01 0.11 3 6 0.06 -0.01 -0.03 -0.14 -0.05 0.08 0.08 -0.09 -0.02 4 6 -0.03 -0.02 -0.01 0.01 -0.06 -0.01 -0.04 -0.14 -0.09 5 6 -0.05 -0.02 -0.01 0.09 0.00 -0.03 -0.03 -0.08 -0.02 6 6 -0.04 0.05 -0.05 0.04 -0.06 0.11 -0.06 0.10 -0.03 7 6 -0.03 0.03 0.02 0.01 -0.01 -0.07 0.00 0.06 0.04 8 6 -0.01 0.04 0.01 -0.06 -0.08 -0.07 0.00 -0.01 -0.02 9 1 -0.08 0.03 0.02 0.02 -0.04 -0.18 -0.16 0.01 -0.07 10 1 -0.03 -0.02 0.05 0.02 0.13 -0.17 -0.01 0.01 0.08 11 1 -0.03 0.06 -0.07 0.02 -0.05 0.18 -0.04 0.12 -0.02 12 1 -0.03 -0.03 0.04 0.17 0.04 -0.15 0.10 -0.12 0.09 13 1 -0.06 0.02 0.02 0.10 -0.14 -0.09 -0.07 -0.11 -0.07 14 8 -0.14 -0.08 -0.12 0.02 0.17 0.15 -0.16 0.12 -0.06 15 6 0.17 -0.08 0.21 0.21 -0.05 0.10 0.05 0.09 -0.12 16 6 -0.05 0.08 0.02 -0.02 -0.05 -0.03 0.00 -0.06 -0.11 17 6 -0.09 0.07 -0.06 -0.09 -0.02 -0.07 0.06 -0.10 -0.03 18 6 0.18 -0.06 0.09 0.02 -0.11 0.15 -0.15 -0.03 0.02 19 6 -0.05 0.07 -0.11 -0.12 0.05 -0.02 0.01 0.01 0.09 20 6 -0.01 0.07 -0.03 -0.02 0.02 0.04 -0.04 0.06 0.01 21 1 -0.10 0.19 -0.16 -0.18 0.02 -0.04 -0.05 -0.09 0.10 22 1 -0.19 0.16 -0.26 -0.22 0.14 -0.21 0.20 -0.06 0.13 23 1 0.30 -0.15 0.17 0.09 -0.15 0.22 -0.15 0.00 0.05 24 1 -0.29 0.11 -0.19 -0.20 0.11 -0.21 0.27 -0.05 0.06 25 1 -0.20 0.16 -0.12 -0.21 0.03 -0.08 0.02 -0.10 0.03 26 8 0.05 0.09 0.00 -0.04 -0.08 -0.14 -0.07 0.00 0.05 27 1 -0.06 0.06 0.11 -0.09 0.03 -0.08 -0.23 0.20 0.24 28 1 0.03 -0.13 0.27 -0.07 -0.03 -0.21 0.43 0.11 0.18 19 20 21 A A A Frequencies -- 676.7143 678.5646 712.6265 Red. masses -- 6.4062 6.4073 6.3822 Frc consts -- 1.7285 1.7382 1.9096 IR Inten -- 0.3614 0.1012 35.1961 Raman Activ -- 5.4934 4.9633 3.0297 Depolar (P) -- 0.7309 0.7472 0.2608 Depolar (U) -- 0.8445 0.8553 0.4138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.08 0.27 -0.07 2 6 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.08 -0.21 3 6 -0.07 -0.08 -0.07 0.03 0.05 0.03 0.00 -0.01 0.03 4 6 -0.23 0.00 -0.14 0.13 0.00 0.07 -0.04 0.05 0.05 5 6 -0.07 0.30 0.06 0.04 -0.16 -0.03 0.00 0.07 -0.04 6 6 0.07 0.09 0.07 -0.03 -0.05 -0.03 -0.04 -0.02 0.04 7 6 0.26 0.01 0.15 -0.15 -0.01 -0.08 0.08 0.01 -0.01 8 6 0.07 -0.27 -0.06 -0.04 0.14 0.03 0.03 0.00 0.07 9 1 -0.06 -0.25 -0.11 0.03 0.13 0.06 0.07 0.01 0.04 10 1 0.18 0.15 0.17 -0.11 -0.08 -0.09 0.15 0.01 -0.11 11 1 -0.10 -0.19 -0.12 0.06 0.10 0.07 -0.08 -0.09 0.02 12 1 0.04 0.27 0.13 -0.03 -0.15 -0.06 0.02 0.11 -0.15 13 1 -0.17 -0.15 -0.14 0.09 0.07 0.08 -0.04 0.08 0.04 14 8 0.00 0.00 -0.01 0.01 0.02 0.01 -0.03 -0.19 -0.07 15 6 -0.04 0.04 0.06 -0.02 0.10 0.08 0.14 0.06 -0.08 16 6 0.06 0.16 0.03 0.13 0.25 0.01 0.11 -0.13 -0.10 17 6 0.09 -0.02 -0.11 0.18 -0.06 -0.24 0.02 -0.07 -0.17 18 6 0.03 -0.04 -0.07 0.02 -0.10 -0.08 -0.06 -0.11 0.15 19 6 -0.06 -0.16 -0.02 -0.14 -0.28 -0.01 -0.08 0.08 0.03 20 6 -0.09 0.02 0.11 -0.17 0.05 0.22 0.04 0.03 0.10 21 1 -0.02 0.12 0.08 -0.07 0.18 0.19 -0.13 -0.08 0.07 22 1 -0.03 -0.16 -0.06 -0.05 -0.28 -0.12 -0.13 0.16 -0.21 23 1 0.01 0.12 0.04 -0.02 0.20 0.15 -0.09 -0.03 0.18 24 1 0.02 -0.12 -0.08 0.09 -0.19 -0.21 0.00 0.17 -0.33 25 1 0.03 0.16 0.06 0.05 0.25 0.11 -0.03 -0.10 -0.06 26 8 0.02 0.01 -0.02 0.00 0.02 0.00 -0.05 0.03 0.26 27 1 0.01 -0.01 -0.02 0.01 0.05 0.00 0.23 0.01 -0.02 28 1 -0.03 -0.05 0.01 0.00 -0.01 0.00 -0.05 0.29 -0.07 22 23 24 A A A Frequencies -- 756.5077 774.3873 779.1031 Red. masses -- 2.8572 4.5294 2.1172 Frc consts -- 0.9634 1.6003 0.7572 IR Inten -- 9.6054 10.9180 70.6207 Raman Activ -- 0.3892 8.1225 1.4470 Depolar (P) -- 0.3815 0.0920 0.6254 Depolar (U) -- 0.5523 0.1685 0.7695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.09 -0.09 0.07 -0.01 0.02 0.00 2 6 -0.07 -0.05 0.08 -0.06 -0.09 0.06 0.06 0.05 -0.12 3 6 -0.07 -0.03 0.11 -0.11 0.11 -0.05 -0.02 -0.03 0.05 4 6 0.07 0.06 -0.10 0.04 0.17 0.06 0.00 -0.01 0.00 5 6 -0.08 -0.03 0.16 0.04 0.17 0.06 -0.03 -0.03 0.03 6 6 0.08 0.02 -0.11 0.15 -0.12 0.02 -0.02 0.01 0.00 7 6 -0.09 -0.06 0.14 -0.11 -0.08 -0.11 -0.01 -0.01 0.05 8 6 0.06 0.03 -0.12 -0.11 -0.07 -0.09 0.01 0.01 0.01 9 1 0.24 0.13 -0.39 -0.03 -0.14 0.12 0.15 0.10 -0.25 10 1 -0.05 -0.02 0.06 -0.30 0.07 0.06 0.15 0.06 -0.22 11 1 0.26 0.13 -0.46 0.06 -0.17 0.18 0.14 0.11 -0.29 12 1 -0.06 0.00 0.06 -0.28 0.16 0.12 0.14 0.06 -0.23 13 1 0.24 0.16 -0.40 0.02 -0.02 0.21 0.13 0.10 -0.26 14 8 0.02 0.00 -0.02 0.04 -0.06 -0.04 -0.02 -0.03 0.02 15 6 0.00 0.03 -0.04 0.12 0.00 0.02 0.07 -0.05 0.08 16 6 0.04 -0.03 0.00 -0.03 -0.01 -0.10 -0.06 0.04 -0.04 17 6 -0.02 0.00 -0.05 0.09 -0.09 0.00 0.07 -0.03 0.08 18 6 0.01 -0.04 0.05 -0.12 -0.02 0.00 -0.04 0.04 -0.06 19 6 -0.03 0.05 -0.01 0.08 0.05 0.09 0.08 -0.07 0.06 20 6 0.03 0.01 0.04 -0.04 0.12 -0.02 -0.07 0.02 -0.06 21 1 0.05 -0.03 0.08 -0.18 0.12 -0.09 -0.25 0.13 -0.23 22 1 -0.02 0.06 -0.07 0.17 0.05 0.00 -0.02 -0.03 0.02 23 1 0.05 -0.06 0.09 -0.23 0.04 -0.11 -0.25 0.16 -0.25 24 1 -0.02 0.04 -0.08 0.15 0.00 -0.02 -0.02 -0.01 0.02 25 1 0.05 -0.05 0.06 -0.20 0.05 -0.14 -0.25 0.15 -0.24 26 8 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.03 27 1 0.00 0.00 -0.01 -0.13 0.08 0.12 0.05 -0.02 -0.01 28 1 0.04 0.03 -0.02 0.13 -0.06 0.15 -0.11 -0.01 0.00 25 26 27 A A A Frequencies -- 800.0818 855.9607 869.5501 Red. masses -- 1.6575 1.7728 2.5641 Frc consts -- 0.6251 0.7653 1.1423 IR Inten -- 60.6567 15.0366 6.7747 Raman Activ -- 3.9205 0.9524 1.8580 Depolar (P) -- 0.3269 0.7500 0.3607 Depolar (U) -- 0.4927 0.8571 0.5302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.04 0.08 0.02 0.02 0.10 0.12 -0.03 2 6 -0.08 -0.03 0.10 0.05 -0.02 0.03 0.09 0.01 -0.09 3 6 0.03 -0.02 0.01 0.02 0.02 -0.05 -0.08 -0.05 0.14 4 6 0.01 -0.03 -0.05 -0.01 0.02 0.03 0.04 0.05 -0.05 5 6 0.00 -0.05 -0.03 0.00 0.03 0.02 0.01 0.04 0.00 6 6 -0.02 0.04 -0.05 0.01 -0.03 0.04 0.06 0.01 -0.07 7 6 0.05 0.03 0.02 -0.04 -0.02 -0.03 -0.03 -0.01 -0.03 8 6 0.05 0.03 0.00 -0.04 -0.03 0.00 0.01 0.01 -0.07 9 1 -0.07 -0.02 0.16 0.00 -0.01 -0.05 -0.02 -0.02 0.02 10 1 -0.06 -0.13 0.28 0.02 0.10 -0.19 -0.27 -0.11 0.38 11 1 -0.15 -0.04 0.19 0.11 0.04 -0.12 -0.18 -0.14 0.37 12 1 -0.10 -0.15 0.28 0.06 0.11 -0.18 -0.29 -0.11 0.45 13 1 -0.11 -0.06 0.14 0.04 0.02 -0.04 -0.05 -0.02 0.11 14 8 0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.03 -0.04 -0.01 15 6 0.03 0.00 0.01 -0.10 0.05 -0.08 0.00 -0.01 0.02 16 6 0.01 -0.01 -0.01 0.03 -0.01 0.06 -0.03 0.03 0.03 17 6 0.05 -0.03 0.01 -0.01 0.01 0.04 -0.04 0.04 0.07 18 6 0.00 -0.02 0.02 0.08 -0.02 0.04 0.04 0.04 -0.03 19 6 0.05 0.00 0.04 0.00 -0.05 0.00 -0.03 -0.11 -0.02 20 6 0.01 0.03 0.01 0.03 -0.07 0.02 -0.02 -0.09 -0.04 21 1 -0.23 0.14 -0.19 -0.08 0.01 -0.09 -0.01 -0.07 -0.05 22 1 -0.19 0.14 -0.21 -0.39 0.14 -0.27 -0.12 -0.11 0.08 23 1 -0.30 0.14 -0.25 -0.30 0.20 -0.30 0.05 0.05 -0.01 24 1 -0.19 0.12 -0.22 -0.37 0.16 -0.25 -0.08 -0.04 0.10 25 1 -0.23 0.11 -0.20 -0.06 0.05 -0.06 0.01 0.02 0.00 26 8 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.05 27 1 0.04 -0.08 -0.07 -0.07 0.04 0.07 -0.01 0.04 0.05 28 1 -0.07 0.01 -0.07 0.24 0.08 0.02 0.17 0.15 -0.04 28 29 30 A A A Frequencies -- 955.2376 959.1981 967.4334 Red. masses -- 3.2621 1.2723 1.2516 Frc consts -- 1.7537 0.6897 0.6902 IR Inten -- 1.5873 0.0171 0.1728 Raman Activ -- 6.7659 1.6008 2.6251 Depolar (P) -- 0.1610 0.7308 0.6906 Depolar (U) -- 0.2774 0.8445 0.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.21 -0.10 0.01 0.03 -0.01 0.00 -0.01 0.01 2 6 -0.12 -0.11 0.19 -0.01 -0.01 0.02 0.01 0.01 -0.01 3 6 0.06 0.03 -0.11 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.02 -0.02 -0.03 -0.02 0.06 0.01 0.00 -0.01 5 6 0.00 0.01 0.00 -0.03 -0.02 0.06 0.01 0.01 -0.02 6 6 -0.03 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.03 0.03 0.02 -0.07 -0.01 0.00 0.02 8 6 -0.01 0.00 0.02 0.03 0.02 -0.05 -0.01 -0.01 0.01 9 1 0.00 0.00 0.01 -0.20 -0.12 0.35 0.05 0.03 -0.09 10 1 0.18 0.10 -0.32 -0.25 -0.15 0.45 0.05 0.03 -0.10 11 1 0.14 0.07 -0.27 0.00 -0.01 0.01 -0.01 0.00 0.01 12 1 0.03 0.04 -0.09 0.23 0.15 -0.43 -0.06 -0.04 0.11 13 1 -0.12 -0.07 0.22 0.20 0.14 -0.36 -0.04 -0.03 0.07 14 8 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.13 -0.02 0.06 0.02 0.00 0.01 -0.01 0.00 -0.01 16 6 -0.01 0.01 0.03 0.01 0.00 0.01 0.05 -0.03 0.04 17 6 -0.04 0.03 0.07 0.01 0.00 0.02 0.05 -0.03 0.04 18 6 -0.02 0.05 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.05 -0.10 -0.03 -0.02 -0.01 -0.01 -0.05 0.03 -0.05 20 6 -0.02 -0.07 -0.03 -0.01 0.00 -0.01 -0.04 0.03 -0.04 21 1 -0.12 -0.04 -0.12 0.06 -0.05 0.06 0.33 -0.17 0.29 22 1 0.05 -0.20 0.22 0.08 -0.06 0.09 0.34 -0.18 0.29 23 1 0.25 -0.07 0.22 0.02 0.00 0.02 -0.01 0.00 -0.01 24 1 0.02 -0.08 0.18 -0.08 0.03 -0.05 -0.35 0.19 -0.32 25 1 -0.17 0.10 -0.11 -0.10 0.05 -0.08 -0.32 0.17 -0.28 26 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.02 0.00 28 1 0.24 0.26 -0.14 0.03 0.03 -0.02 -0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1054.0569 1073.3478 1088.6166 Red. masses -- 1.4567 1.4619 6.1411 Frc consts -- 0.9536 0.9923 4.2879 IR Inten -- 0.7287 1.3154 0.9931 Raman Activ -- 2.0293 2.5014 24.5192 Depolar (P) -- 0.4495 0.5059 0.1143 Depolar (U) -- 0.6202 0.6719 0.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.01 2 6 -0.05 -0.01 0.01 0.03 0.02 -0.04 -0.02 0.01 -0.01 3 6 -0.02 0.01 -0.01 -0.03 -0.02 0.06 -0.02 0.01 0.00 4 6 0.01 0.01 -0.01 0.07 0.04 -0.09 0.02 0.01 0.02 5 6 0.00 -0.02 0.00 -0.02 -0.01 0.02 0.00 -0.02 0.00 6 6 -0.01 0.00 0.01 -0.06 -0.01 0.08 -0.02 0.02 -0.01 7 6 0.02 0.01 0.01 0.01 0.00 -0.02 0.02 0.01 0.01 8 6 0.01 0.01 0.00 0.03 0.00 -0.07 0.00 -0.03 0.00 9 1 -0.03 -0.02 0.07 -0.22 -0.14 0.35 0.01 -0.02 -0.03 10 1 0.04 -0.01 0.00 -0.05 -0.04 0.09 0.01 0.00 0.02 11 1 0.03 0.01 -0.09 0.24 0.17 -0.47 -0.04 0.01 0.00 12 1 0.01 -0.01 -0.02 0.06 0.05 -0.13 0.01 -0.01 -0.02 13 1 -0.03 -0.04 0.07 -0.27 -0.20 0.54 0.03 0.01 0.02 14 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.06 -0.02 0.03 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 16 6 -0.06 0.04 -0.05 0.01 0.00 0.01 0.10 0.36 0.12 17 6 -0.01 0.01 0.01 0.01 0.00 0.00 0.03 -0.01 -0.02 18 6 0.06 -0.04 0.06 0.00 0.00 -0.01 -0.29 -0.19 0.18 19 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.03 20 6 -0.06 0.03 -0.07 0.01 0.00 0.01 0.19 -0.17 -0.30 21 1 0.41 -0.22 0.35 -0.04 0.03 -0.04 0.12 -0.20 -0.34 22 1 -0.02 -0.02 0.00 0.02 0.00 0.01 -0.03 0.03 0.00 23 1 -0.41 0.22 -0.35 0.04 -0.03 0.02 -0.22 -0.25 0.25 24 1 0.00 0.00 0.02 -0.02 0.01 -0.03 -0.01 0.01 -0.04 25 1 0.35 -0.18 0.32 -0.02 0.01 -0.03 0.05 0.40 0.10 26 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 27 1 -0.01 0.04 0.01 0.00 0.00 0.00 -0.04 0.03 0.06 28 1 -0.03 0.00 -0.02 -0.04 -0.03 0.02 0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1092.8302 1111.3534 1111.9602 Red. masses -- 5.8099 1.3889 2.7987 Frc consts -- 4.0882 1.0107 2.0389 IR Inten -- 0.6270 0.6381 15.4171 Raman Activ -- 35.5754 0.2739 5.8730 Depolar (P) -- 0.0995 0.4998 0.1855 Depolar (U) -- 0.1810 0.6664 0.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.02 0.01 0.00 -0.11 0.05 -0.01 2 6 0.02 -0.01 0.03 0.02 0.00 0.01 0.13 -0.03 0.07 3 6 0.05 0.00 0.00 0.02 -0.01 0.01 0.13 -0.08 0.05 4 6 0.29 0.11 0.22 -0.02 -0.02 0.01 -0.04 -0.06 0.01 5 6 -0.01 0.00 0.00 0.02 0.03 -0.02 0.04 0.17 0.01 6 6 -0.26 0.25 -0.09 0.00 -0.01 0.02 -0.01 0.03 0.03 7 6 0.00 -0.02 0.00 -0.03 -0.02 0.00 -0.15 -0.10 -0.08 8 6 -0.03 -0.36 -0.12 0.02 0.02 -0.03 0.04 0.02 -0.04 9 1 0.02 -0.33 -0.26 -0.10 -0.05 0.18 -0.07 -0.10 0.30 10 1 -0.01 -0.02 -0.02 0.03 0.01 -0.10 -0.02 -0.11 -0.27 11 1 -0.35 0.23 0.07 0.07 0.04 -0.10 0.08 0.13 -0.07 12 1 0.02 0.03 -0.03 -0.08 -0.04 0.18 0.00 0.05 0.36 13 1 0.33 0.20 0.14 0.05 0.03 -0.12 0.11 0.01 -0.23 14 8 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.02 -0.01 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 16 6 0.00 -0.03 0.00 0.06 -0.03 0.05 -0.03 0.04 -0.02 17 6 -0.01 0.01 -0.01 -0.05 0.03 -0.05 0.03 -0.03 -0.03 18 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.03 19 6 0.01 -0.01 0.01 0.06 -0.03 0.05 -0.03 0.06 -0.02 20 6 -0.02 0.02 0.01 -0.06 0.03 -0.06 0.02 -0.03 0.00 21 1 0.06 0.00 0.07 0.34 -0.18 0.30 -0.13 0.03 -0.12 22 1 -0.05 0.03 -0.04 -0.33 0.18 -0.29 0.21 -0.08 0.24 23 1 0.01 0.03 -0.01 0.04 -0.02 0.05 -0.14 0.08 -0.11 24 1 0.06 -0.02 0.05 0.28 -0.15 0.24 -0.06 -0.02 -0.09 25 1 -0.03 -0.01 -0.03 -0.32 0.17 -0.27 0.17 -0.08 0.19 26 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 27 1 0.06 -0.05 -0.08 0.04 -0.02 -0.04 0.19 -0.20 -0.24 28 1 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.12 0.06 0.03 37 38 39 A A A Frequencies -- 1116.3794 1129.8719 1130.3413 Red. masses -- 1.5966 2.2135 1.4012 Frc consts -- 1.1724 1.6649 1.0548 IR Inten -- 6.0625 4.5345 0.5737 Raman Activ -- 0.9505 4.2193 1.6291 Depolar (P) -- 0.2710 0.2624 0.0984 Depolar (U) -- 0.4264 0.4157 0.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.01 0.03 0.01 0.00 0.01 0.00 2 6 -0.04 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.05 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.08 0.00 0.03 0.01 0.00 -0.01 -0.01 5 6 0.03 -0.04 -0.11 -0.02 -0.05 -0.02 0.00 0.02 0.01 6 6 -0.02 -0.02 0.03 0.03 -0.02 0.00 -0.01 0.01 0.00 7 6 0.03 0.03 0.09 0.03 0.04 0.03 -0.01 -0.01 -0.01 8 6 0.03 0.00 -0.09 -0.02 -0.02 -0.01 0.00 0.00 0.01 9 1 -0.31 -0.16 0.38 -0.10 0.01 -0.08 0.04 0.01 0.01 10 1 0.15 0.18 -0.17 -0.02 0.15 0.05 0.00 -0.05 -0.01 11 1 0.11 0.04 -0.21 0.03 -0.03 0.02 -0.02 0.00 0.01 12 1 -0.31 -0.20 0.34 -0.11 -0.03 -0.10 0.05 0.02 0.01 13 1 0.19 0.22 -0.33 -0.06 0.12 0.04 0.00 -0.04 0.01 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 16 6 -0.01 0.00 -0.02 -0.02 0.03 0.06 -0.05 0.03 -0.02 17 6 0.02 -0.01 0.03 0.01 -0.13 -0.14 0.07 -0.07 0.02 18 6 -0.01 0.01 -0.01 0.10 0.06 -0.02 -0.04 0.06 -0.07 19 6 -0.01 -0.01 -0.01 -0.01 0.16 0.06 0.05 0.01 0.07 20 6 0.02 -0.01 0.02 -0.02 -0.09 -0.02 -0.03 -0.01 -0.03 21 1 -0.12 0.06 -0.10 -0.24 -0.31 -0.01 0.11 -0.18 0.16 22 1 0.06 -0.04 0.03 -0.10 0.10 0.42 -0.37 0.21 -0.17 23 1 0.05 -0.03 0.04 -0.06 0.18 -0.16 0.39 -0.16 0.31 24 1 -0.12 0.08 -0.10 -0.01 -0.50 0.05 -0.41 0.07 -0.34 25 1 0.10 -0.05 0.07 -0.30 0.08 0.18 0.16 -0.12 0.28 26 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 27 1 -0.06 0.06 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 28 1 0.04 -0.02 -0.01 0.06 0.05 0.00 0.00 0.01 -0.01 40 41 42 A A A Frequencies -- 1134.5600 1142.6630 1181.7998 Red. masses -- 1.3416 1.9540 1.7811 Frc consts -- 1.0175 1.5032 1.4657 IR Inten -- 0.0184 7.8462 11.3477 Raman Activ -- 0.5556 6.4445 0.6340 Depolar (P) -- 0.6622 0.1189 0.4880 Depolar (U) -- 0.7968 0.2125 0.6560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.09 0.04 0.00 0.01 -0.03 -0.06 2 6 -0.01 0.00 0.01 0.11 -0.03 0.06 0.00 0.00 0.01 3 6 0.00 0.01 -0.02 0.09 -0.04 0.03 0.02 0.00 0.00 4 6 -0.01 -0.01 0.02 -0.01 0.06 0.00 -0.01 0.01 0.00 5 6 0.04 0.02 -0.05 -0.07 -0.06 -0.05 0.00 -0.01 0.00 6 6 -0.05 -0.02 0.08 0.10 -0.06 0.03 0.01 0.01 0.01 7 6 0.04 0.03 -0.09 0.02 0.08 0.02 -0.02 0.00 -0.01 8 6 -0.03 -0.02 0.06 -0.07 -0.04 -0.03 0.01 -0.02 0.00 9 1 0.24 0.12 -0.35 -0.29 0.04 -0.27 0.03 -0.02 0.00 10 1 -0.26 -0.17 0.47 -0.18 0.40 0.11 -0.04 0.05 0.00 11 1 0.25 0.17 -0.46 0.14 -0.02 0.06 0.04 0.05 0.04 12 1 -0.15 -0.11 0.32 -0.32 0.00 -0.22 0.02 -0.01 0.00 13 1 0.08 0.05 -0.14 -0.18 0.34 0.09 -0.04 0.07 0.00 14 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 -0.01 -0.02 16 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.09 0.09 -0.05 17 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.08 -0.01 0.08 18 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 -0.04 -0.03 19 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.06 0.07 -0.03 20 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.10 -0.04 0.08 21 1 -0.01 0.00 -0.01 0.15 0.07 0.05 -0.32 -0.38 0.17 22 1 0.00 0.00 0.01 0.01 0.00 -0.14 0.23 0.08 -0.23 23 1 0.00 0.01 0.00 0.02 -0.04 0.07 0.04 -0.36 -0.26 24 1 0.00 -0.01 0.00 0.01 0.16 -0.06 -0.24 -0.22 0.13 25 1 0.00 0.00 0.01 0.14 -0.05 -0.01 0.32 0.10 -0.29 26 8 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 0.04 27 1 0.00 0.00 0.00 0.17 -0.18 -0.22 0.03 0.01 0.00 28 1 0.01 0.01 0.00 -0.08 0.06 0.06 -0.02 -0.03 -0.05 43 44 45 A A A Frequencies -- 1188.5844 1203.6549 1230.0270 Red. masses -- 1.7568 3.1795 2.0003 Frc consts -- 1.4623 2.7140 1.7831 IR Inten -- 0.4240 13.4618 5.6090 Raman Activ -- 0.5029 3.6714 9.9116 Depolar (P) -- 0.7079 0.6925 0.5884 Depolar (U) -- 0.8289 0.8183 0.7409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 0.09 0.13 0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.01 3 6 -0.03 0.02 0.00 -0.05 0.01 -0.02 0.02 0.10 0.05 4 6 -0.11 0.07 -0.04 0.01 0.00 0.00 -0.01 -0.06 -0.03 5 6 0.07 -0.10 0.01 0.02 0.00 0.01 -0.10 -0.03 -0.07 6 6 0.00 0.03 0.01 -0.03 -0.01 -0.02 0.08 0.13 0.09 7 6 -0.08 0.04 -0.03 0.02 0.01 0.01 0.04 -0.11 -0.02 8 6 0.10 -0.10 0.02 0.01 0.02 0.01 -0.05 -0.02 -0.03 9 1 0.48 -0.19 0.24 0.02 0.01 0.04 0.07 -0.03 0.02 10 1 -0.19 0.28 -0.03 0.05 -0.05 0.00 0.12 -0.30 -0.03 11 1 0.16 0.28 0.19 -0.08 -0.09 -0.07 0.38 0.59 0.41 12 1 0.35 -0.15 0.12 0.06 0.00 0.02 -0.25 -0.01 -0.13 13 1 -0.27 0.33 0.01 0.03 -0.09 0.03 -0.04 0.00 -0.03 14 8 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 15 6 0.00 0.00 0.01 -0.09 0.07 0.16 0.01 0.02 0.01 16 6 -0.01 -0.01 0.00 0.08 -0.03 -0.10 0.00 -0.01 -0.01 17 6 0.01 0.00 -0.01 -0.05 -0.11 -0.01 -0.01 -0.02 0.00 18 6 0.00 0.01 0.01 -0.05 0.12 0.13 0.00 0.03 0.02 19 6 0.00 -0.01 0.00 0.11 0.00 -0.13 0.01 -0.01 -0.02 20 6 0.01 0.00 -0.01 -0.05 -0.10 0.00 0.00 -0.01 -0.01 21 1 0.04 0.03 -0.01 0.03 0.02 -0.02 0.02 0.01 -0.02 22 1 -0.02 -0.01 0.01 0.33 0.00 -0.37 0.03 -0.01 -0.04 23 1 -0.01 0.05 0.04 -0.09 0.45 0.38 -0.02 0.16 0.12 24 1 0.03 0.03 -0.01 -0.06 -0.12 -0.01 -0.03 -0.05 0.00 25 1 -0.03 -0.01 0.03 0.21 -0.03 -0.25 -0.03 -0.01 0.03 26 8 0.00 -0.01 -0.01 0.04 -0.05 -0.10 -0.01 0.02 0.02 27 1 0.01 -0.01 -0.01 -0.02 -0.03 -0.04 -0.01 0.02 0.03 28 1 0.02 0.02 0.02 0.14 0.14 0.10 0.03 -0.03 -0.05 46 47 48 A A A Frequencies -- 1248.2187 1302.1436 1303.7543 Red. masses -- 2.4945 1.2380 1.3939 Frc consts -- 2.2899 1.2368 1.3960 IR Inten -- 26.2589 2.5892 44.6041 Raman Activ -- 1.2690 6.1804 12.7197 Depolar (P) -- 0.6587 0.4612 0.1141 Depolar (U) -- 0.7942 0.6313 0.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.16 -0.17 0.03 0.01 -0.04 -0.04 -0.02 0.05 2 6 -0.01 0.01 0.03 -0.01 0.00 0.00 0.04 -0.01 0.01 3 6 0.07 -0.06 0.01 0.01 -0.01 0.00 -0.05 0.04 -0.01 4 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 -0.05 0.00 5 6 0.01 0.02 0.02 -0.02 0.01 -0.01 -0.03 0.00 -0.02 6 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 -0.04 0.03 -0.01 -0.01 0.02 0.00 0.00 0.03 0.01 8 6 0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 0.01 9 1 -0.08 0.01 -0.06 0.15 -0.03 0.07 0.40 -0.07 0.21 10 1 -0.11 0.18 0.00 -0.09 0.17 0.01 -0.13 0.30 0.03 11 1 -0.08 -0.15 -0.09 0.00 0.00 0.00 -0.03 -0.04 -0.03 12 1 0.04 0.02 0.03 -0.16 0.04 -0.07 -0.29 0.04 -0.14 13 1 -0.03 0.09 -0.01 0.07 -0.12 -0.02 0.20 -0.40 -0.04 14 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.07 -0.02 -0.06 -0.03 0.06 0.08 0.04 -0.08 16 6 0.00 -0.01 -0.01 0.03 0.00 -0.04 0.01 0.01 0.00 17 6 -0.05 -0.06 0.01 -0.01 -0.04 -0.01 -0.03 0.00 0.03 18 6 0.00 0.10 0.06 -0.01 -0.01 0.01 0.01 0.01 0.00 19 6 0.02 -0.05 -0.05 -0.01 0.02 0.03 -0.02 -0.03 0.01 20 6 0.02 -0.01 -0.03 0.02 0.03 0.00 0.02 0.02 -0.01 21 1 0.05 0.02 -0.05 0.31 0.44 -0.08 -0.06 -0.09 0.01 22 1 0.07 -0.05 -0.11 -0.27 0.02 0.32 -0.03 -0.03 0.01 23 1 -0.06 0.53 0.39 0.00 -0.10 -0.07 -0.01 0.12 0.09 24 1 -0.18 -0.24 0.05 -0.14 -0.23 0.03 -0.18 -0.21 0.07 25 1 -0.14 -0.02 0.16 0.33 0.00 -0.37 -0.03 0.02 0.05 26 8 -0.04 0.09 0.11 0.00 0.01 0.02 -0.02 -0.01 -0.01 27 1 0.01 0.04 0.06 -0.08 0.07 0.10 0.19 -0.20 -0.24 28 1 -0.10 -0.25 -0.31 0.05 -0.02 -0.17 -0.04 0.05 0.29 49 50 51 A A A Frequencies -- 1307.1674 1324.7890 1345.1121 Red. masses -- 1.3763 1.8441 1.9031 Frc consts -- 1.3855 1.9069 2.0288 IR Inten -- 0.5770 150.1662 7.2707 Raman Activ -- 3.7698 8.8771 2.5366 Depolar (P) -- 0.5072 0.2299 0.5112 Depolar (U) -- 0.6731 0.3739 0.6765 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.03 -0.07 -0.10 -0.04 -0.05 0.05 2 6 -0.02 0.00 0.00 0.07 -0.03 0.04 -0.02 0.01 -0.01 3 6 0.03 -0.02 0.01 -0.09 0.11 -0.01 0.01 -0.04 0.00 4 6 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 6 -0.04 0.02 -0.02 0.01 -0.04 -0.01 0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.02 0.03 0.00 0.04 -0.01 0.02 -0.01 0.01 0.00 8 6 0.03 -0.01 0.02 -0.04 0.01 -0.02 0.02 -0.01 0.01 9 1 0.29 -0.06 0.14 0.03 0.01 0.02 -0.04 0.00 -0.02 10 1 -0.17 0.33 0.02 0.07 -0.06 0.01 0.01 -0.03 -0.01 11 1 -0.01 -0.01 -0.01 -0.08 -0.12 -0.08 0.04 0.07 0.05 12 1 -0.31 0.07 -0.14 0.26 -0.09 0.12 -0.11 0.03 -0.05 13 1 0.13 -0.24 -0.03 0.04 -0.10 -0.03 0.00 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 15 6 -0.07 -0.03 0.07 -0.05 -0.01 0.08 0.06 0.18 0.02 16 6 -0.03 -0.01 0.02 0.00 -0.01 -0.01 0.07 0.00 -0.08 17 6 0.04 0.02 -0.03 0.01 -0.01 -0.02 -0.06 -0.06 0.03 18 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.05 0.03 19 6 0.04 0.03 -0.03 0.03 0.02 -0.02 0.03 -0.04 -0.06 20 6 -0.03 -0.04 0.01 -0.02 -0.03 0.00 -0.03 -0.07 -0.01 21 1 -0.10 -0.13 0.03 0.09 0.10 -0.01 0.02 0.01 -0.03 22 1 0.19 0.03 -0.19 -0.04 0.02 0.06 -0.42 -0.06 0.44 23 1 0.01 -0.09 -0.07 0.01 -0.13 -0.09 0.05 -0.42 -0.31 24 1 0.31 0.39 -0.11 0.18 0.21 -0.07 0.21 0.32 -0.04 25 1 -0.15 -0.02 0.16 0.00 -0.02 0.02 -0.18 0.00 0.21 26 8 0.01 0.01 0.02 -0.06 0.06 0.05 0.00 0.00 -0.01 27 1 -0.12 0.13 0.15 0.37 -0.36 -0.42 0.02 -0.02 -0.03 28 1 0.05 -0.02 -0.22 0.42 0.14 0.11 -0.08 -0.08 -0.01 52 53 54 A A A Frequencies -- 1349.2338 1428.1150 1456.7994 Red. masses -- 1.7707 1.9191 1.5305 Frc consts -- 1.8992 2.3061 1.9137 IR Inten -- 26.5552 122.4457 26.4182 Raman Activ -- 0.5054 17.1606 5.9920 Depolar (P) -- 0.4056 0.3853 0.1082 Depolar (U) -- 0.5771 0.5563 0.1952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.03 0.05 -0.02 0.15 0.05 -0.02 2 6 -0.04 0.01 -0.02 0.18 -0.06 0.11 -0.07 0.01 -0.01 3 6 0.08 0.11 0.08 -0.09 0.09 -0.02 0.02 -0.03 -0.01 4 6 0.03 -0.09 -0.01 -0.02 0.03 0.00 0.01 -0.02 0.00 5 6 -0.07 0.00 -0.04 0.02 -0.04 -0.01 -0.01 0.01 0.00 6 6 0.04 0.05 0.04 0.00 -0.01 0.00 0.01 0.01 0.01 7 6 0.03 -0.08 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 8 6 -0.09 0.01 -0.04 -0.03 0.01 -0.02 0.00 0.01 0.00 9 1 0.13 -0.03 0.06 0.06 -0.01 0.03 0.07 -0.01 0.03 10 1 -0.22 0.44 0.03 0.09 -0.11 0.01 0.00 -0.01 0.00 11 1 -0.24 -0.39 -0.26 0.00 -0.01 -0.01 -0.02 -0.03 -0.02 12 1 0.47 -0.10 0.22 0.12 -0.07 0.05 -0.05 0.02 -0.02 13 1 -0.11 0.19 0.01 0.11 -0.23 -0.03 -0.07 0.17 0.01 14 8 0.01 -0.02 0.00 -0.02 -0.03 -0.03 0.01 0.00 0.00 15 6 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.05 -0.05 -0.04 16 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.01 17 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 18 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 0.04 0.03 19 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 0.02 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 21 1 -0.01 -0.02 0.00 0.05 0.08 -0.01 0.21 0.36 -0.07 22 1 -0.06 -0.01 0.06 0.01 0.00 -0.01 0.12 0.03 -0.12 23 1 0.01 -0.05 -0.04 0.01 -0.04 -0.03 0.01 -0.13 -0.09 24 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.05 -0.06 0.01 25 1 -0.02 0.00 0.02 -0.08 0.01 0.09 -0.22 0.03 0.23 26 8 0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.03 -0.01 0.01 27 1 -0.10 0.10 0.11 -0.17 0.18 0.21 0.15 -0.17 -0.19 28 1 -0.07 -0.02 -0.03 -0.69 -0.29 -0.35 -0.54 -0.11 0.42 55 56 57 A A A Frequencies -- 1474.1925 1483.4485 1556.7550 Red. masses -- 1.3345 1.3761 1.3923 Frc consts -- 1.7088 1.7842 1.9881 IR Inten -- 8.3805 16.0834 0.9364 Raman Activ -- 0.6891 4.6900 12.2777 Depolar (P) -- 0.6050 0.1516 0.5171 Depolar (U) -- 0.7539 0.2633 0.6817 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.10 0.02 0.00 0.05 0.02 0.14 2 6 0.02 -0.01 0.02 -0.05 0.00 0.00 -0.03 0.01 -0.01 3 6 -0.04 -0.07 -0.05 0.03 0.03 0.03 0.00 0.00 0.00 4 6 0.04 -0.04 0.01 -0.02 0.02 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 6 6 0.03 0.04 0.03 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 7 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 8 6 -0.06 0.03 -0.02 0.04 -0.02 0.02 0.01 0.00 0.01 9 1 0.43 -0.05 0.22 -0.26 0.04 -0.14 -0.05 0.02 -0.02 10 1 0.14 -0.25 -0.01 -0.10 0.17 0.01 -0.04 0.07 0.01 11 1 -0.10 -0.17 -0.12 0.07 0.11 0.08 0.03 0.05 0.03 12 1 -0.20 0.05 -0.10 0.12 -0.03 0.06 0.03 0.00 0.02 13 1 -0.21 0.47 0.06 0.12 -0.25 -0.04 0.00 -0.01 0.01 14 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.01 15 6 -0.02 0.04 0.03 -0.04 0.06 0.04 0.00 0.01 0.00 16 6 -0.02 -0.01 0.02 -0.03 -0.01 0.03 0.00 -0.02 -0.01 17 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.03 0.03 -0.01 18 6 0.00 -0.02 -0.02 0.00 -0.04 -0.03 0.00 0.02 0.01 19 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 -0.01 0.03 20 6 0.03 0.02 -0.01 0.03 0.03 -0.01 0.01 -0.01 -0.02 21 1 -0.15 -0.22 0.03 -0.22 -0.29 0.04 0.02 0.01 -0.02 22 1 -0.10 -0.01 0.11 -0.15 -0.01 0.16 0.12 -0.01 -0.15 23 1 -0.01 0.11 0.08 -0.02 0.16 0.12 0.02 -0.15 -0.11 24 1 0.09 0.11 -0.03 0.14 0.18 -0.05 -0.10 -0.16 0.02 25 1 0.18 -0.01 -0.22 0.25 0.00 -0.32 -0.05 -0.02 0.03 26 8 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.04 0.04 -0.02 27 1 0.07 -0.06 -0.09 0.12 -0.12 -0.15 0.22 -0.24 -0.31 28 1 -0.17 -0.12 -0.11 -0.42 -0.15 0.14 0.05 -0.24 -0.76 58 59 60 A A A Frequencies -- 1612.7640 1620.0192 1668.8386 Red. masses -- 2.1625 2.0937 2.1504 Frc consts -- 3.3139 3.2375 3.5285 IR Inten -- 24.1682 11.9049 1.5690 Raman Activ -- 1.8553 2.4939 1.3504 Depolar (P) -- 0.3060 0.5120 0.2061 Depolar (U) -- 0.4686 0.6773 0.3418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.03 -0.07 0.00 0.00 0.02 2 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.04 0.02 -0.01 3 6 0.08 0.11 0.08 -0.02 -0.03 -0.02 0.11 -0.07 0.03 4 6 -0.09 0.00 -0.05 0.02 0.00 0.01 -0.01 0.10 0.03 5 6 0.11 -0.08 0.03 -0.03 0.02 -0.01 -0.12 0.00 -0.07 6 6 0.05 0.09 0.06 -0.01 -0.02 -0.01 0.07 -0.07 0.01 7 6 -0.10 0.08 -0.03 0.02 -0.01 0.01 -0.03 0.15 0.03 8 6 0.03 -0.09 -0.02 -0.01 0.02 0.00 -0.09 -0.03 -0.06 9 1 -0.13 -0.08 -0.10 0.05 0.01 0.03 0.37 -0.13 0.16 10 1 0.11 -0.39 -0.07 -0.01 0.07 0.02 0.24 -0.41 -0.01 11 1 -0.29 -0.45 -0.31 0.07 0.10 0.07 0.10 -0.06 0.04 12 1 -0.40 0.00 -0.22 0.10 0.00 0.06 0.40 -0.12 0.18 13 1 -0.01 -0.19 -0.07 0.01 0.04 0.01 0.24 -0.39 -0.01 14 8 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.03 0.02 -0.03 0.11 0.09 0.02 0.02 -0.02 16 6 -0.01 -0.02 0.00 -0.04 -0.08 0.00 -0.01 0.01 0.02 17 6 0.02 0.02 -0.02 0.09 0.05 -0.07 -0.02 -0.03 0.00 18 6 0.00 0.02 0.02 -0.01 0.10 0.08 0.02 0.01 -0.01 19 6 -0.02 -0.02 0.02 -0.08 -0.07 0.05 -0.02 0.01 0.03 20 6 0.02 0.00 -0.02 0.07 0.01 -0.07 -0.01 -0.03 -0.01 21 1 -0.02 -0.06 -0.01 -0.09 -0.22 -0.04 0.06 0.07 -0.03 22 1 0.06 -0.02 -0.08 0.20 -0.08 -0.28 0.08 0.01 -0.08 23 1 0.01 -0.12 -0.09 0.05 -0.47 -0.34 0.02 0.02 -0.02 24 1 -0.06 -0.10 0.00 -0.19 -0.35 0.00 0.07 0.09 -0.03 25 1 0.01 -0.02 -0.03 0.07 -0.09 -0.14 0.08 0.02 -0.08 26 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 27 1 0.01 -0.01 -0.01 -0.07 0.08 0.10 0.02 -0.02 -0.02 28 1 -0.05 -0.01 0.02 -0.12 0.04 0.33 0.02 0.00 -0.01 61 62 63 A A A Frequencies -- 1670.0268 1781.2122 1785.5008 Red. masses -- 2.1406 5.1286 5.2394 Frc consts -- 3.5175 9.5870 9.8413 IR Inten -- 13.7864 9.0045 1.3117 Raman Activ -- 0.8484 5.2532 7.0458 Depolar (P) -- 0.7500 0.6826 0.7426 Depolar (U) -- 0.8571 0.8113 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 2 6 -0.01 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 0.01 3 6 0.03 -0.02 0.01 -0.12 -0.20 -0.14 0.00 0.01 0.00 4 6 0.00 0.02 0.01 0.01 0.19 0.07 0.00 0.00 0.00 5 6 -0.03 0.00 -0.02 -0.15 -0.11 -0.12 0.01 0.00 0.01 6 6 0.02 -0.02 0.00 0.17 0.25 0.18 -0.01 -0.01 -0.01 7 6 -0.01 0.04 0.01 -0.06 -0.15 -0.09 0.01 0.00 0.00 8 6 -0.02 -0.01 -0.02 0.17 0.05 0.11 -0.01 0.00 0.00 9 1 0.09 -0.03 0.04 -0.25 0.14 -0.09 0.01 0.00 0.01 10 1 0.06 -0.10 0.00 -0.19 0.05 -0.08 0.00 0.01 0.00 11 1 0.03 -0.01 0.01 -0.23 -0.41 -0.27 0.01 0.02 0.01 12 1 0.10 -0.03 0.05 0.20 -0.20 0.04 -0.01 0.01 -0.01 13 1 0.06 -0.10 0.00 0.25 -0.24 0.04 -0.01 0.01 -0.01 14 8 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 0.00 0.00 15 6 -0.09 -0.07 0.06 0.00 0.01 0.00 -0.02 0.24 0.16 16 6 0.06 -0.04 -0.09 0.00 0.00 0.00 0.09 -0.10 -0.15 17 6 0.06 0.14 0.01 0.00 0.01 0.00 0.02 0.18 0.08 18 6 -0.07 -0.06 0.04 0.00 -0.01 -0.01 0.04 -0.27 -0.21 19 6 0.09 -0.02 -0.11 0.00 0.00 0.00 -0.08 0.13 0.17 20 6 0.03 0.10 0.03 0.00 -0.01 0.00 -0.05 -0.20 -0.06 21 1 -0.25 -0.28 0.11 0.00 0.00 -0.01 0.23 0.19 -0.15 22 1 -0.33 -0.03 0.34 0.00 0.00 0.00 0.20 0.16 -0.13 23 1 -0.09 -0.01 0.10 0.00 0.01 0.01 -0.04 0.41 0.29 24 1 -0.29 -0.34 0.12 -0.01 -0.01 0.01 -0.17 -0.05 0.15 25 1 -0.34 -0.06 0.34 -0.01 0.00 0.00 -0.21 -0.11 0.17 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 0.03 28 1 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.10 -0.02 0.13 64 65 66 A A A Frequencies -- 1806.4585 1810.9993 1965.5604 Red. masses -- 5.1207 5.1764 11.9247 Frc consts -- 9.8455 10.0027 27.1437 IR Inten -- 23.9470 2.9006 220.5214 Raman Activ -- 86.4838 29.1514 32.7403 Depolar (P) -- 0.5140 0.6071 0.2712 Depolar (U) -- 0.6790 0.7556 0.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.04 -0.04 2 6 -0.03 0.02 -0.01 0.00 0.01 0.00 0.02 0.70 0.35 3 6 0.14 -0.14 0.03 0.00 0.00 0.00 -0.03 -0.09 -0.05 4 6 -0.17 0.24 -0.01 0.00 -0.01 0.00 0.03 0.01 0.02 5 6 0.21 -0.12 0.08 0.00 0.00 0.00 -0.03 0.00 -0.02 6 6 -0.10 0.09 -0.02 0.00 0.00 0.00 0.01 0.02 0.01 7 6 0.17 -0.22 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 8 6 -0.24 0.12 -0.09 0.00 0.00 0.00 0.03 0.02 0.03 9 1 0.36 0.03 0.20 -0.01 0.00 -0.01 -0.05 0.06 -0.01 10 1 -0.08 0.33 0.07 0.00 -0.01 0.00 -0.03 0.04 -0.01 11 1 -0.13 0.09 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 12 1 -0.27 -0.04 -0.16 0.01 0.00 0.00 0.03 -0.01 0.01 13 1 0.15 -0.42 -0.07 -0.01 0.02 0.00 0.02 0.03 0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.46 -0.23 15 6 0.00 0.00 0.00 0.15 0.11 -0.10 -0.01 -0.01 0.02 16 6 -0.01 0.00 0.01 -0.21 -0.07 0.20 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.19 0.18 -0.10 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 -0.10 -0.06 0.07 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.19 0.06 -0.17 -0.01 0.00 0.01 20 6 0.00 0.00 0.00 -0.19 -0.20 0.09 0.01 0.01 -0.01 21 1 0.00 0.00 0.00 0.20 0.35 -0.01 -0.01 -0.02 0.00 22 1 -0.01 0.00 0.01 -0.19 0.07 0.25 0.01 0.00 -0.01 23 1 0.00 -0.01 0.00 -0.11 -0.09 0.07 0.01 0.00 -0.01 24 1 0.00 -0.01 0.00 -0.16 -0.32 -0.02 0.01 0.01 0.00 25 1 0.01 0.00 -0.01 0.27 -0.08 -0.35 0.03 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 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 28 1 0.02 0.01 0.01 -0.02 -0.02 0.00 0.19 0.14 0.18 67 68 69 A A A Frequencies -- 3242.8489 3356.6348 3358.5648 Red. masses -- 1.0867 1.0867 1.0875 Frc consts -- 6.7329 7.2139 7.2276 IR Inten -- 25.8929 0.5037 0.8278 Raman Activ -- 89.2183 40.0116 60.2175 Depolar (P) -- 0.2640 0.7172 0.7404 Depolar (U) -- 0.4177 0.8353 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 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 -0.04 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.03 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.36 -0.15 -0.25 11 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.55 -0.45 0.15 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.46 0.16 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 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 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 -0.02 0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.05 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.07 0.08 0.12 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.16 -0.53 -0.15 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.43 0.28 -0.31 -0.01 -0.01 0.01 24 1 0.00 0.00 0.00 -0.21 0.22 0.37 0.00 0.00 -0.01 25 1 0.00 0.02 0.00 -0.06 -0.21 -0.06 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.35 -0.90 0.25 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3366.6737 3373.1503 3378.2592 Red. masses -- 1.0903 1.0923 1.0939 Frc consts -- 7.2812 7.3226 7.3553 IR Inten -- 10.3842 23.2263 25.6974 Raman Activ -- 105.8760 96.5996 42.0859 Depolar (P) -- 0.7356 0.7479 0.6616 Depolar (U) -- 0.8476 0.8558 0.7964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.06 -0.02 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 -0.05 -0.02 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.13 -0.05 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.54 0.23 0.38 0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 12 1 0.00 -0.01 0.00 0.01 0.65 0.23 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.05 -0.03 -0.04 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 6 0.01 0.04 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 17 6 0.02 -0.03 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.03 19 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 20 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 21 1 0.09 -0.10 -0.16 0.00 0.00 0.00 0.10 -0.11 -0.18 22 1 0.17 0.56 0.16 0.00 0.00 0.00 0.10 0.34 0.10 23 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.42 0.27 -0.31 24 1 -0.26 0.28 0.46 0.00 0.00 0.00 -0.05 0.04 0.08 25 1 -0.13 -0.44 -0.12 0.00 -0.01 0.00 0.18 0.62 0.17 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 74 75 A A A Frequencies -- 3385.7349 3388.1909 3396.9619 Red. masses -- 1.0971 1.0970 1.0950 Frc consts -- 7.4095 7.4200 7.4446 IR Inten -- 36.0654 26.1334 8.7408 Raman Activ -- 173.2903 136.7292 146.9314 Depolar (P) -- 0.1428 0.0947 0.1225 Depolar (U) -- 0.2499 0.1730 0.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.15 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.37 0.16 0.26 -0.02 -0.01 -0.01 0.00 0.00 0.00 11 1 0.52 -0.42 0.14 -0.02 0.02 -0.01 0.00 0.00 0.00 12 1 -0.01 -0.48 -0.17 0.00 0.02 0.01 0.00 -0.01 0.00 13 1 0.05 0.03 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.01 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 6 0.00 0.00 0.00 0.01 0.04 0.01 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.02 0.03 0.04 -0.01 0.01 0.01 18 6 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 20 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.04 -0.06 21 1 0.01 -0.01 -0.01 0.14 -0.15 -0.25 -0.38 0.40 0.67 22 1 0.00 -0.01 0.00 0.03 0.10 0.03 0.11 0.36 0.10 23 1 0.01 0.01 -0.01 0.34 0.23 -0.25 0.16 0.10 -0.12 24 1 0.01 -0.01 -0.02 0.27 -0.28 -0.47 0.07 -0.07 -0.12 25 1 -0.01 -0.03 -0.01 -0.14 -0.48 -0.13 -0.02 -0.08 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 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 -0.01 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3415.7020 3452.6235 4103.6047 Red. masses -- 1.0939 1.0925 1.0670 Frc consts -- 7.5195 7.6732 10.5864 IR Inten -- 5.0502 2.4824 74.7843 Raman Activ -- 78.3900 68.0675 103.9325 Depolar (P) -- 0.1811 0.2002 0.3077 Depolar (U) -- 0.3067 0.3336 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.92 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.17 0.07 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 -0.01 0.00 0.10 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.76 0.33 0.55 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 0.04 0.00 0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.71 0.07 -0.70 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1877.433685360.547855746.95344 X 1.00000 -0.00248 0.00103 Y 0.00245 0.99939 0.03497 Z -0.00112 -0.03497 0.99939 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04613 0.01616 0.01507 Rotational constants (GHZ): 0.96128 0.33667 0.31403 Zero-point vibrational energy 633674.9 (Joules/Mol) 151.45193 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.89 42.33 89.87 159.15 231.74 (Kelvin) 269.91 334.63 369.72 412.85 446.64 577.41 642.96 652.94 661.01 712.36 734.16 793.92 957.82 973.64 976.30 1025.31 1088.44 1114.17 1120.95 1151.14 1231.53 1251.09 1374.37 1380.07 1391.92 1516.55 1544.31 1566.27 1572.34 1598.99 1599.86 1606.22 1625.63 1626.31 1632.38 1644.04 1700.34 1710.11 1731.79 1769.73 1795.91 1873.49 1875.81 1880.72 1906.07 1935.31 1941.24 2054.74 2096.01 2121.03 2134.35 2239.82 2320.40 2330.84 2401.08 2402.79 2562.76 2568.93 2599.09 2605.62 2828.00 4665.73 4829.44 4832.22 4843.89 4853.20 4860.56 4871.31 4874.84 4887.46 4914.43 4967.55 5904.16 Zero-point correction= 0.241354 (Hartree/Particle) Thermal correction to Energy= 0.253767 Thermal correction to Enthalpy= 0.254711 Thermal correction to Gibbs Free Energy= 0.200322 Sum of electronic and zero-point Energies= -686.624254 Sum of electronic and thermal Energies= -686.611842 Sum of electronic and thermal Enthalpies= -686.610898 Sum of electronic and thermal Free Energies= -686.665287 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 159.241 47.751 114.472 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.425 Vibrational 157.463 41.789 40.087 Vibration 1 0.593 1.985 6.252 Vibration 2 0.593 1.984 5.868 Vibration 3 0.597 1.972 4.378 Vibration 4 0.606 1.941 3.258 Vibration 5 0.622 1.890 2.537 Vibration 6 0.632 1.857 2.251 Vibration 7 0.653 1.791 1.859 Vibration 8 0.667 1.751 1.682 Vibration 9 0.684 1.698 1.492 Vibration 10 0.699 1.654 1.360 Vibration 11 0.767 1.467 0.958 Vibration 12 0.806 1.368 0.805 Vibration 13 0.812 1.352 0.784 Vibration 14 0.817 1.340 0.768 Vibration 15 0.851 1.261 0.670 Vibration 16 0.865 1.227 0.633 Vibration 17 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.722269D-92 -92.141301 -212.163187 Total V=0 0.747490D+19 18.873605 43.458082 Vib (Bot) 0.218540-106 -106.660470 -245.594807 Vib (Bot) 1 0.854082D+01 0.931499 2.144857 Vib (Bot) 2 0.703702D+01 0.847389 1.951185 Vib (Bot) 3 0.330491D+01 0.519159 1.195408 Vib (Bot) 4 0.185138D+01 0.267494 0.615929 Vib (Bot) 5 0.125473D+01 0.098549 0.226917 Vib (Bot) 6 0.106777D+01 0.028478 0.065572 Vib (Bot) 7 0.845889D+00 -0.072687 -0.167367 Vib (Bot) 8 0.756969D+00 -0.120922 -0.278434 Vib (Bot) 9 0.667559D+00 -0.175510 -0.404127 Vib (Bot) 10 0.608971D+00 -0.215404 -0.495985 Vib (Bot) 11 0.443694D+00 -0.352916 -0.812620 Vib (Bot) 12 0.384713D+00 -0.414864 -0.955259 Vib (Bot) 13 0.376707D+00 -0.423996 -0.976287 Vib (Bot) 14 0.370396D+00 -0.431334 -0.993184 Vib (Bot) 15 0.333384D+00 -0.477055 -1.098459 Vib (Bot) 16 0.319143D+00 -0.496014 -1.142115 Vib (Bot) 17 0.283907D+00 -0.546824 -1.259108 Vib (V=0) 0.226171D+05 4.354437 10.026461 Vib (V=0) 1 0.905544D+01 0.956910 2.203366 Vib (V=0) 2 0.755476D+01 0.878221 2.022178 Vib (V=0) 3 0.384251D+01 0.584615 1.346127 Vib (V=0) 4 0.241770D+01 0.383403 0.882819 Vib (V=0) 5 0.185068D+01 0.267331 0.615553 Vib (V=0) 6 0.167904D+01 0.225061 0.518221 Vib (V=0) 7 0.148261D+01 0.171028 0.393806 Vib (V=0) 8 0.140719D+01 0.148354 0.341598 Vib (V=0) 9 0.133405D+01 0.125171 0.288218 Vib (V=0) 10 0.128794D+01 0.109895 0.253042 Vib (V=0) 11 0.116848D+01 0.067621 0.155703 Vib (V=0) 12 0.113088D+01 0.053415 0.122992 Vib (V=0) 13 0.112603D+01 0.051548 0.118695 Vib (V=0) 14 0.112225D+01 0.050089 0.115334 Vib (V=0) 15 0.110095D+01 0.041769 0.096177 Vib (V=0) 16 0.109317D+01 0.038688 0.089083 Vib (V=0) 17 0.107498D+01 0.031401 0.072303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.272240D+07 6.434952 14.817025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002730 -0.000001452 0.000000371 2 6 -0.000005030 -0.000001363 0.000004272 3 6 -0.000001832 0.000001078 0.000001244 4 6 0.000002858 -0.000001426 0.000002300 5 6 0.000000197 0.000001294 -0.000004220 6 6 -0.000002692 0.000000970 0.000001852 7 6 0.000001634 -0.000001993 0.000001007 8 6 0.000000698 0.000001737 -0.000003214 9 1 0.000000371 -0.000000196 0.000000522 10 1 -0.000000426 0.000000436 -0.000000273 11 1 0.000000379 -0.000000110 -0.000000600 12 1 -0.000000300 -0.000000465 0.000000230 13 1 0.000000214 0.000000159 0.000000433 14 8 0.000003232 0.000000271 -0.000000803 15 6 0.000000988 0.000002998 -0.000000047 16 6 0.000003367 -0.000000541 0.000001562 17 6 0.000000456 -0.000003022 0.000000228 18 6 -0.000003729 0.000002658 -0.000003260 19 6 0.000003408 0.000002754 0.000001952 20 6 -0.000001525 -0.000004295 -0.000003717 21 1 -0.000000555 -0.000000695 0.000000615 22 1 0.000000221 0.000000019 0.000000792 23 1 0.000000264 -0.000000073 0.000001044 24 1 0.000000003 0.000000557 0.000000068 25 1 -0.000000789 0.000000033 -0.000000913 26 8 0.000002115 -0.000000097 -0.000004574 27 1 0.000000570 -0.000000002 0.000003626 28 1 -0.000001367 0.000000768 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005030 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003581 RMS 0.000001037 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 --- 0.00139 0.00175 0.00444 0.01188 0.01846 Eigenvalues --- 0.02000 0.02116 0.02139 0.02144 0.02162 Eigenvalues --- 0.02540 0.02617 0.02848 0.02939 0.03012 Eigenvalues --- 0.03031 0.03237 0.03310 0.03391 0.03397 Eigenvalues --- 0.03400 0.03412 0.04377 0.07586 0.07996 Eigenvalues --- 0.08605 0.12512 0.12529 0.13229 0.13309 Eigenvalues --- 0.13762 0.13856 0.14386 0.14409 0.14884 Eigenvalues --- 0.14941 0.17317 0.19752 0.20255 0.21442 Eigenvalues --- 0.21892 0.22041 0.22263 0.22432 0.22862 Eigenvalues --- 0.22972 0.24179 0.25008 0.25590 0.27884 Eigenvalues --- 0.30886 0.33862 0.36732 0.39332 0.39862 Eigenvalues --- 0.39971 0.40106 0.40169 0.40210 0.40219 Eigenvalues --- 0.40274 0.40371 0.41038 0.42094 0.44748 Eigenvalues --- 0.46547 0.47473 0.48027 0.48374 0.51479 Eigenvalues --- 0.54051 0.54171 0.54311 0.54486 0.58002 Eigenvalues --- 0.58040 0.60555 1.01551 Angle between quadratic step and forces= 75.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019375 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R2 2.88499 0.00000 0.00000 -0.00001 -0.00001 2.88498 R3 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R4 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R5 2.82937 0.00000 0.00000 0.00000 0.00000 2.82936 R6 2.26235 0.00000 0.00000 0.00000 0.00000 2.26235 R7 2.62827 0.00000 0.00000 0.00001 0.00001 2.62828 R8 2.63539 0.00000 0.00000 -0.00001 -0.00001 2.63538 R9 2.61861 0.00000 0.00000 -0.00001 -0.00001 2.61860 R10 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 R11 2.61528 0.00000 0.00000 0.00001 0.00001 2.61529 R12 2.03166 0.00000 0.00000 0.00000 0.00000 2.03166 R13 2.62222 0.00000 0.00000 -0.00001 -0.00001 2.62221 R14 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 R15 2.60955 0.00000 0.00000 0.00001 0.00001 2.60956 R16 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 R17 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R18 2.63181 0.00000 0.00000 -0.00001 -0.00001 2.63181 R19 2.62013 0.00000 0.00000 0.00001 0.00001 2.62014 R20 2.61226 0.00000 0.00000 0.00000 0.00000 2.61227 R21 2.03214 0.00000 0.00000 0.00000 0.00000 2.03214 R22 2.62234 0.00000 0.00000 -0.00001 -0.00001 2.62233 R23 2.03208 0.00000 0.00000 0.00000 0.00000 2.03208 R24 2.61257 0.00000 0.00000 0.00001 0.00001 2.61257 R25 2.03201 0.00000 0.00000 0.00000 0.00000 2.03201 R26 2.62326 0.00000 0.00000 -0.00001 -0.00001 2.62325 R27 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 R28 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R29 1.79101 0.00000 0.00000 -0.00001 -0.00001 1.79100 A1 1.93780 0.00000 0.00000 0.00003 0.00003 1.93783 A2 1.92159 0.00000 0.00000 -0.00001 -0.00001 1.92158 A3 1.80742 0.00000 0.00000 -0.00001 -0.00001 1.80741 A4 1.97949 0.00000 0.00000 0.00000 0.00000 1.97948 A5 1.89215 0.00000 0.00000 -0.00001 -0.00001 1.89214 A6 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A7 2.14493 0.00000 0.00000 0.00000 0.00000 2.14493 A8 2.03396 0.00000 0.00000 0.00000 0.00000 2.03396 A9 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A10 2.16300 0.00000 0.00000 0.00000 0.00000 2.16299 A11 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 A12 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A13 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A14 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A15 2.08380 0.00000 0.00000 0.00000 0.00000 2.08380 A16 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A17 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 A18 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A19 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A20 2.09416 0.00000 0.00000 -0.00001 -0.00001 2.09416 A21 2.09441 0.00000 0.00000 0.00001 0.00001 2.09441 A22 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A23 2.09753 0.00000 0.00000 0.00001 0.00001 2.09754 A24 2.09396 0.00000 0.00000 -0.00001 -0.00001 2.09396 A25 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A26 2.07391 0.00000 0.00000 0.00001 0.00001 2.07392 A27 2.10432 0.00000 0.00000 -0.00001 -0.00001 2.10431 A28 2.08130 0.00000 0.00000 -0.00001 -0.00001 2.08130 A29 2.12493 0.00000 0.00000 0.00001 0.00001 2.12495 A30 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07679 A31 2.10354 0.00000 0.00000 0.00001 0.00001 2.10354 A32 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A33 2.09245 0.00000 0.00000 -0.00001 -0.00001 2.09245 A34 2.09799 0.00000 0.00000 0.00000 0.00000 2.09798 A35 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08929 A36 2.09590 0.00000 0.00000 0.00001 0.00001 2.09591 A37 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A38 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A39 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A40 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A41 2.09631 0.00000 0.00000 0.00000 0.00000 2.09630 A42 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A43 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A44 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A45 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A46 1.90484 0.00000 0.00000 0.00001 0.00001 1.90484 D1 1.47258 0.00000 0.00000 0.00013 0.00013 1.47272 D2 -1.63532 0.00000 0.00000 0.00005 0.00005 -1.63527 D3 -0.73429 0.00000 0.00000 0.00013 0.00013 -0.73416 D4 2.44099 0.00000 0.00000 0.00004 0.00004 2.44103 D5 -2.78334 0.00000 0.00000 0.00013 0.00013 -2.78321 D6 0.39194 0.00000 0.00000 0.00005 0.00005 0.39199 D7 1.11117 0.00000 0.00000 0.00000 0.00000 1.11117 D8 -2.04946 0.00000 0.00000 -0.00001 -0.00001 -2.04947 D9 -2.99753 0.00000 0.00000 0.00000 0.00000 -2.99752 D10 0.12503 0.00000 0.00000 -0.00001 -0.00001 0.12502 D11 -0.86316 0.00000 0.00000 0.00000 0.00000 -0.86315 D12 2.25940 0.00000 0.00000 -0.00001 -0.00001 2.25939 D13 -2.81752 0.00000 0.00000 -0.00002 -0.00002 -2.81754 D14 1.28244 0.00000 0.00000 -0.00004 -0.00004 1.28240 D15 -0.83791 0.00000 0.00000 -0.00003 -0.00003 -0.83795 D16 -0.09589 0.00000 0.00000 -0.00027 -0.00027 -0.09616 D17 3.06885 0.00000 0.00000 -0.00028 -0.00028 3.06857 D18 3.01071 0.00000 0.00000 -0.00018 -0.00018 3.01053 D19 -0.10773 0.00000 0.00000 -0.00020 -0.00020 -0.10793 D20 -3.11406 0.00000 0.00000 0.00000 0.00000 -3.11406 D21 0.03633 0.00000 0.00000 -0.00001 -0.00001 0.03632 D22 0.00390 0.00000 0.00000 0.00002 0.00002 0.00392 D23 -3.12890 0.00000 0.00000 0.00001 0.00001 -3.12889 D24 3.12275 0.00000 0.00000 -0.00001 -0.00001 3.12275 D25 -0.01720 0.00000 0.00000 0.00001 0.00001 -0.01720 D26 0.00315 0.00000 0.00000 -0.00002 -0.00002 0.00313 D27 -3.13680 0.00000 0.00000 -0.00001 -0.00001 -3.13681 D28 -0.00748 0.00000 0.00000 0.00000 0.00000 -0.00748 D29 3.13797 0.00000 0.00000 -0.00002 -0.00002 3.13795 D30 3.12540 0.00000 0.00000 0.00001 0.00001 3.12542 D31 -0.01233 0.00000 0.00000 -0.00001 -0.00001 -0.01234 D32 0.00401 0.00000 0.00000 -0.00001 -0.00001 0.00400 D33 -3.13717 0.00000 0.00000 0.00000 0.00000 -3.13717 D34 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D35 0.00055 0.00000 0.00000 0.00002 0.00002 0.00057 D36 0.00302 0.00000 0.00000 0.00001 0.00001 0.00303 D37 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D38 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D39 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D40 -0.00661 0.00000 0.00000 0.00001 0.00001 -0.00661 D41 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D42 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D43 -0.00543 0.00000 0.00000 -0.00001 -0.00001 -0.00544 D44 3.12746 0.00000 0.00000 -0.00002 -0.00002 3.12744 D45 -0.01968 0.00000 0.00000 0.00000 0.00000 -0.01967 D46 0.00438 0.00000 0.00000 -0.00001 -0.00001 0.00437 D47 3.14043 0.00000 0.00000 0.00001 0.00001 3.14044 D48 -3.12343 0.00000 0.00000 0.00000 0.00000 -3.12342 D49 0.01827 0.00000 0.00000 0.00003 0.00003 0.01830 D50 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D51 3.14087 0.00000 0.00000 0.00002 0.00002 3.14089 D52 -0.00465 0.00000 0.00000 0.00001 0.00001 -0.00465 D53 3.13984 0.00000 0.00000 0.00001 0.00001 3.13985 D54 -3.14068 0.00000 0.00000 -0.00002 -0.00002 -3.14070 D55 0.00381 0.00000 0.00000 -0.00001 -0.00001 0.00379 D56 0.00132 0.00000 0.00000 0.00002 0.00002 0.00133 D57 -3.13905 0.00000 0.00000 -0.00002 -0.00002 -3.13907 D58 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D59 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00039 D60 0.00223 0.00000 0.00000 -0.00003 -0.00003 0.00219 D61 -3.14097 0.00000 0.00000 -0.00003 -0.00003 -3.14100 D62 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14059 D63 -0.00061 0.00000 0.00000 0.00001 0.00001 -0.00060 D64 -0.00247 0.00000 0.00000 0.00003 0.00003 -0.00244 D65 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D66 3.14072 0.00000 0.00000 0.00003 0.00003 3.14075 D67 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-8.302090D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5267 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4005 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0837 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4972 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1972 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3946 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3857 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0695 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3839 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0751 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3876 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0756 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3809 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0751 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0726 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3927 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3865 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3824 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0754 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3877 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0753 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3825 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0753 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3882 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0755 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0737 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9478 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.0278 -DE/DX = 0.0 ! ! A2 A(2,1,26) 110.0991 -DE/DX = 0.0 ! ! A3 A(2,1,28) 103.5575 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.4162 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.412 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8526 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8957 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.5372 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.5388 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.9306 -DE/DX = 0.0 ! ! A11 A(2,3,8) 116.9206 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1358 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2064 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3985 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.3932 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1933 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.6793 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.127 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0127 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9866 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0007 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8449 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1796 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9753 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.605 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8263 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5687 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.2499 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.7498 -DE/DX = 0.0 ! ! A30 A(16,15,20) 118.9915 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5238 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.5866 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.8888 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2057 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7079 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0862 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5524 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1907 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2568 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2792 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1095 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.6112 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4467 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.9426 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.6107 -DE/DX = 0.0 ! ! A46 A(1,26,27) 109.1391 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 84.3729 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -93.6972 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -42.0715 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 139.8584 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -159.4735 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 22.4564 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 63.6652 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -117.4257 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -171.7456 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 7.1635 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -49.4551 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 129.454 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -161.4321 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 73.4783 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -48.0089 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -5.4943 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 175.8322 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 172.501 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -6.1725 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.4224 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 2.0813 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.2235 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.2727 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.9204 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.9857 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.1804 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.7257 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.4288 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.7922 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.0725 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.7065 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.2297 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.7465 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.9923 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.0315 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.1731 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.9903 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.8508 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0141 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.3788 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.5256 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.7842 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.3114 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.1902 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.1274 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 0.2508 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.9331 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -178.9591 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.0467 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0473 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 179.9586 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.2665 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8996 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.9479 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.2182 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0754 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.8542 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.9086 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.021 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.1276 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.9644 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9429 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.0349 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.1415 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8527 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.9501 -DE/DX = 0.0 ! ! 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 44 minutes 43.9 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 01:01:12 2013.