Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/44635/Gau-8552.inp" -scrdir="/scratch/webmo-13362/44635/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8553. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Dec-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C7H8O anisole ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5 B2 1.5 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 1.09 B14 1.09 B15 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 109.47122 A13 109.47122 A14 109.47122 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -60. D13 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D29 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 0.000000 3.674500 5 6 0 2.532691 0.000000 4.386750 6 6 0 3.766344 0.000000 3.674500 7 6 0 3.766344 0.000000 2.250000 8 6 0 2.532691 0.000000 1.537750 9 1 0 2.532691 0.000000 0.447750 10 1 0 4.710312 0.000000 1.705000 11 1 0 4.710312 0.000000 4.219500 12 1 0 2.532691 0.000000 5.476750 13 1 0 0.355070 0.000000 4.219500 14 1 0 -1.027662 0.000000 -0.363333 15 1 0 0.513831 0.889981 -0.363333 16 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 3.897365 2.532973 1.424500 0.000000 5 C 5.065383 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 4.387237 3.840293 2.467306 2.849000 2.467306 8 C 2.962972 2.532973 1.424500 2.467306 2.849000 9 H 2.571965 2.742582 2.184034 3.454536 3.939000 10 H 5.009398 4.714771 3.454536 3.939000 3.454536 11 H 6.323861 5.439000 3.939000 3.454536 2.184034 12 H 6.034013 4.714771 3.454536 2.184034 1.090000 13 H 4.234413 2.742582 2.184034 1.090000 2.184034 14 H 1.090000 2.127933 3.499006 4.660218 5.936279 15 H 1.090000 2.127933 2.870214 4.208648 5.237476 16 H 1.090000 2.127933 2.870214 4.208648 5.237476 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 H 6.267902 5.460037 4.036116 3.651571 6.099373 15 H 5.260704 4.266195 2.912384 2.350685 4.762407 16 H 5.260704 4.266195 2.912384 2.350685 4.762407 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 7.343481 6.839787 4.786889 0.000000 15 H 6.277331 6.242951 4.671149 1.779963 0.000000 16 H 6.277331 6.242951 4.671149 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081188 2.734897 0.000000 2 8 0 -0.217850 1.984897 0.000000 3 6 0 -0.217850 0.484897 0.000000 4 6 0 -1.451503 -0.227353 0.000000 5 6 0 -1.451503 -1.651853 0.000000 6 6 0 -0.217850 -2.364103 0.000000 7 6 0 1.015803 -1.651853 0.000000 8 6 0 1.015803 -0.227353 0.000000 9 1 0 1.959771 0.317647 0.000000 10 1 0 1.959771 -2.196853 0.000000 11 1 0 -0.217850 -3.454103 0.000000 12 1 0 -2.395471 -2.196853 0.000000 13 1 0 -2.395471 0.317647 0.000000 14 1 0 0.882013 3.806544 0.000000 15 1 0 1.652759 2.471573 0.889981 16 1 0 1.652759 2.471573 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8203163 1.4300394 1.1105946 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2979933315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 8.06D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.749768268 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0118 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16398 -10.25587 -10.23972 -10.19920 -10.19888 Alpha occ. eigenvalues -- -10.19655 -10.19579 -10.19190 -0.99487 -0.83447 Alpha occ. eigenvalues -- -0.73958 -0.73503 -0.68640 -0.60236 -0.58408 Alpha occ. eigenvalues -- -0.51496 -0.47258 -0.45632 -0.44653 -0.44334 Alpha occ. eigenvalues -- -0.42175 -0.41035 -0.36408 -0.36307 -0.35159 Alpha occ. eigenvalues -- -0.31300 -0.30048 -0.24625 -0.21933 Alpha virt. eigenvalues -- -0.00600 0.00536 0.06779 0.10030 0.11336 Alpha virt. eigenvalues -- 0.14651 0.15311 0.15700 0.15862 0.16791 Alpha virt. eigenvalues -- 0.18183 0.19396 0.20697 0.28866 0.29319 Alpha virt. eigenvalues -- 0.32320 0.32522 0.46676 0.49468 0.50694 Alpha virt. eigenvalues -- 0.52494 0.54639 0.55337 0.55547 0.57752 Alpha virt. eigenvalues -- 0.58643 0.60356 0.60618 0.61216 0.61507 Alpha virt. eigenvalues -- 0.62674 0.66478 0.67883 0.74451 0.75455 Alpha virt. eigenvalues -- 0.82320 0.83801 0.84388 0.85053 0.86865 Alpha virt. eigenvalues -- 0.87058 0.90743 0.91888 0.92957 0.94235 Alpha virt. eigenvalues -- 0.96750 1.01594 1.03992 1.05340 1.08074 Alpha virt. eigenvalues -- 1.10550 1.15505 1.17673 1.25487 1.26632 Alpha virt. eigenvalues -- 1.30782 1.37061 1.42948 1.43785 1.44174 Alpha virt. eigenvalues -- 1.46411 1.48991 1.50825 1.54118 1.67278 Alpha virt. eigenvalues -- 1.71274 1.76010 1.78356 1.84575 1.88960 Alpha virt. eigenvalues -- 1.92053 1.93712 1.94044 1.96108 2.01635 Alpha virt. eigenvalues -- 2.02304 2.10028 2.10823 2.11235 2.14348 Alpha virt. eigenvalues -- 2.18537 2.21273 2.25348 2.27849 2.30358 Alpha virt. eigenvalues -- 2.32068 2.43499 2.44096 2.55889 2.58321 Alpha virt. eigenvalues -- 2.60310 2.64725 2.69077 2.70503 2.73023 Alpha virt. eigenvalues -- 2.81465 2.93897 3.05286 3.33434 4.01678 Alpha virt. eigenvalues -- 4.05636 4.10672 4.14003 4.28052 4.32286 Alpha virt. eigenvalues -- 4.37629 4.69019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892491 0.229389 -0.025218 0.001982 -0.000073 0.000001 2 O 0.229389 8.264742 0.238955 -0.038770 0.002117 0.000010 3 C -0.025218 0.238955 4.562214 0.527663 -0.014507 -0.034542 4 C 0.001982 -0.038770 0.527663 4.967330 0.522318 -0.034728 5 C -0.000073 0.002117 -0.014507 0.522318 4.872956 0.534333 6 C 0.000001 0.000010 -0.034542 -0.034728 0.534333 4.877866 7 C 0.000277 0.003273 -0.005323 -0.034511 -0.027586 0.539659 8 C -0.005215 -0.044155 0.471255 -0.058695 -0.036372 -0.033132 9 H 0.004947 -0.008751 -0.044800 0.004547 0.000345 0.004151 10 H -0.000005 -0.000032 0.002966 0.000480 0.004100 -0.039748 11 H 0.000000 0.000001 0.000529 0.004177 -0.041416 0.358780 12 H 0.000001 -0.000027 0.003405 -0.039214 0.360533 -0.040572 13 H -0.000131 -0.000254 -0.036146 0.348430 -0.043266 0.004472 14 H 0.382585 -0.024734 0.002216 -0.000039 0.000001 0.000000 15 H 0.362425 -0.032063 -0.003786 0.000031 -0.000002 -0.000002 16 H 0.362425 -0.032063 -0.003786 0.000031 -0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000277 -0.005215 0.004947 -0.000005 0.000000 0.000001 2 O 0.003273 -0.044155 -0.008751 -0.000032 0.000001 -0.000027 3 C -0.005323 0.471255 -0.044800 0.002966 0.000529 0.003405 4 C -0.034511 -0.058695 0.004547 0.000480 0.004177 -0.039214 5 C -0.027586 -0.036372 0.000345 0.004100 -0.041416 0.360533 6 C 0.539659 -0.033132 0.004151 -0.039748 0.358780 -0.040572 7 C 4.891217 0.491869 -0.043063 0.357737 -0.041206 0.004213 8 C 0.491869 5.068888 0.354816 -0.038151 0.004366 0.000402 9 H -0.043063 0.354816 0.595694 -0.004778 -0.000144 0.000010 10 H 0.357737 -0.038151 -0.004778 0.586770 -0.004593 -0.000163 11 H -0.041206 0.004366 -0.000144 -0.004593 0.594295 -0.004567 12 H 0.004213 0.000402 0.000010 -0.000163 -0.004567 0.582660 13 H -0.000007 0.006189 -0.000124 0.000011 -0.000137 -0.005246 14 H 0.000002 0.000217 -0.000136 0.000000 0.000000 0.000000 15 H -0.000139 0.002550 0.002586 0.000002 0.000000 0.000000 16 H -0.000139 0.002550 0.002586 0.000002 0.000000 0.000000 13 14 15 16 1 C -0.000131 0.382585 0.362425 0.362425 2 O -0.000254 -0.024734 -0.032063 -0.032063 3 C -0.036146 0.002216 -0.003786 -0.003786 4 C 0.348430 -0.000039 0.000031 0.000031 5 C -0.043266 0.000001 -0.000002 -0.000002 6 C 0.004472 0.000000 -0.000002 -0.000002 7 C -0.000007 0.000002 -0.000139 -0.000139 8 C 0.006189 0.000217 0.002550 0.002550 9 H -0.000124 -0.000136 0.002586 0.002586 10 H 0.000011 0.000000 0.000002 0.000002 11 H -0.000137 0.000000 0.000000 0.000000 12 H -0.005246 0.000000 0.000000 0.000000 13 H 0.580858 -0.000012 0.000017 0.000017 14 H -0.000012 0.532626 -0.033442 -0.033442 15 H 0.000017 -0.033442 0.591550 -0.046646 16 H 0.000017 -0.033442 -0.046646 0.591550 Mulliken charges: 1 1 C -0.205881 2 O -0.557639 3 C 0.358907 4 C -0.171032 5 C -0.133478 6 C -0.136545 7 C -0.136273 8 C -0.187381 9 H 0.132114 10 H 0.135401 11 H 0.129915 12 H 0.138566 13 H 0.145330 14 H 0.174157 15 H 0.156920 16 H 0.156920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282116 2 O -0.557639 3 C 0.358907 4 C -0.025702 5 C 0.005088 6 C -0.006630 7 C -0.000872 8 C -0.055267 Electronic spatial extent (au): = 1048.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3845 Y= -0.0180 Z= 0.0000 Tot= 1.3847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4321 YY= -41.0387 ZZ= -50.4861 XY= 4.5996 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8869 YY= 3.2803 ZZ= -6.1671 XY= 4.5996 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4494 YYY= 14.5079 ZZZ= 0.0000 XYY= 11.2873 XXY= 2.1241 XXZ= 0.0000 XZZ= 1.5156 YZZ= 7.5100 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.5106 YYYY= -839.3480 ZZZZ= -57.4054 XXXY= -79.2825 XXXZ= 0.0000 YYYX= -48.1886 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.8339 XXZZ= -78.4543 YYZZ= -178.4142 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.8116 N-N= 3.342979933315D+02 E-N=-1.473801619463D+03 KE= 3.427046143189D+02 Symmetry A' KE= 3.297207943084D+02 Symmetry A" KE= 1.298382001042D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.019028101 0.000000000 0.039150729 2 8 0.034689557 0.000000000 0.010516428 3 6 -0.019149963 0.000000000 -0.036535911 4 6 0.007255668 0.000000000 -0.009183078 5 6 0.000363377 0.000000000 -0.029104295 6 6 -0.016240761 0.000000000 -0.010799407 7 6 -0.021847303 0.000000000 0.014896601 8 6 0.001076761 0.000000000 0.018613572 9 1 0.000845612 0.000000000 0.004417653 10 1 -0.002868717 0.000000000 0.000743422 11 1 -0.002414954 0.000000000 -0.001441694 12 1 -0.001441181 0.000000000 -0.003203923 13 1 0.001843319 0.000000000 -0.003302245 14 1 -0.003277687 0.000000000 0.009886603 15 1 0.001069085 0.003129827 -0.002327228 16 1 0.001069085 -0.003129827 -0.002327228 ------------------------------------------------------------------- Cartesian Forces: Max 0.039150729 RMS 0.012522115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072987293 RMS 0.013867469 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.01511 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09988 0.09988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.25000 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-3.70103304D-02 EMin= 3.68972013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.09896101 RMS(Int)= 0.00104059 Iteration 2 RMS(Cart)= 0.00113112 RMS(Int)= 0.00013894 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00013893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013893 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04438 0.00000 -0.11341 -0.11341 2.72117 R2 2.05980 -0.00021 0.00000 -0.00049 -0.00049 2.05931 R3 2.05980 0.00384 0.00000 0.00919 0.00919 2.06899 R4 2.05980 0.00384 0.00000 0.00919 0.00919 2.06899 R5 2.83459 -0.07299 0.00000 -0.18654 -0.18654 2.64805 R6 2.69191 -0.03096 0.00000 -0.06288 -0.06286 2.62906 R7 2.69191 -0.02506 0.00000 -0.05073 -0.05071 2.64121 R8 2.69191 -0.02731 0.00000 -0.05556 -0.05556 2.63636 R9 2.05980 -0.00325 0.00000 -0.00777 -0.00777 2.05203 R10 2.69191 -0.02406 0.00000 -0.04883 -0.04885 2.64306 R11 2.05980 -0.00320 0.00000 -0.00767 -0.00767 2.05213 R12 2.69191 -0.02607 0.00000 -0.05271 -0.05274 2.63918 R13 2.05980 -0.00281 0.00000 -0.00673 -0.00673 2.05307 R14 2.69191 -0.02564 0.00000 -0.05177 -0.05177 2.64014 R15 2.05980 -0.00286 0.00000 -0.00684 -0.00684 2.05296 R16 2.05980 -0.00442 0.00000 -0.01058 -0.01058 2.04922 A1 1.91063 -0.01773 0.00000 -0.08761 -0.08776 1.82287 A2 1.91063 0.00465 0.00000 0.02408 0.02363 1.93426 A3 1.91063 0.00465 0.00000 0.02408 0.02363 1.93426 A4 1.91063 0.00372 0.00000 0.01275 0.01260 1.92323 A5 1.91063 0.00372 0.00000 0.01275 0.01260 1.92323 A6 1.91063 0.00100 0.00000 0.01395 0.01324 1.92388 A7 2.09440 -0.02624 0.00000 -0.08429 -0.08429 2.01011 A8 2.09440 -0.02024 0.00000 -0.06516 -0.06518 2.02921 A9 2.09440 0.01374 0.00000 0.04401 0.04399 2.13838 A10 2.09440 0.00651 0.00000 0.02115 0.02120 2.11559 A11 2.09440 -0.00464 0.00000 -0.01684 -0.01681 2.07758 A12 2.09440 0.00032 0.00000 -0.00093 -0.00095 2.09345 A13 2.09440 0.00432 0.00000 0.01777 0.01776 2.11215 A14 2.09440 0.00301 0.00000 0.01074 0.01072 2.10512 A15 2.09440 -0.00299 0.00000 -0.01233 -0.01232 2.08207 A16 2.09440 -0.00002 0.00000 0.00159 0.00160 2.09599 A17 2.09440 -0.00170 0.00000 -0.00554 -0.00559 2.08880 A18 2.09440 0.00089 0.00000 0.00296 0.00298 2.09737 A19 2.09440 0.00081 0.00000 0.00259 0.00261 2.09701 A20 2.09440 0.00090 0.00000 0.00427 0.00424 2.09863 A21 2.09440 0.00036 0.00000 0.00167 0.00168 2.09608 A22 2.09440 -0.00126 0.00000 -0.00593 -0.00592 2.08848 A23 2.09440 -0.00408 0.00000 -0.01377 -0.01375 2.08064 A24 2.09440 0.00291 0.00000 0.01097 0.01096 2.10536 A25 2.09440 0.00117 0.00000 0.00280 0.00279 2.09719 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00346 0.00000 -0.02329 -0.02371 -1.07091 D3 1.04720 0.00346 0.00000 0.02329 0.02371 1.07091 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.072987 0.000450 NO RMS Force 0.013867 0.000300 NO Maximum Displacement 0.343432 0.001800 NO RMS Displacement 0.098858 0.001200 NO Predicted change in Energy=-2.008110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107581 0.000000 0.128637 2 8 0 0.054881 0.000000 1.567656 3 6 0 1.300448 0.000000 2.209663 4 6 0 1.276098 0.000000 3.600687 5 6 0 2.483808 0.000000 4.299073 6 6 0 3.702978 0.000000 3.613622 7 6 0 3.711112 0.000000 2.217054 8 6 0 2.508274 0.000000 1.506364 9 1 0 2.516155 0.000000 0.421990 10 1 0 4.654187 0.000000 1.677767 11 1 0 4.639244 0.000000 4.164759 12 1 0 2.469675 0.000000 5.384923 13 1 0 0.325836 0.000000 4.126189 14 1 0 -0.937065 0.000000 -0.181597 15 1 0 0.612007 0.898116 -0.242393 16 1 0 0.612007 -0.898116 -0.242393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439984 0.000000 3 C 2.398667 1.401289 0.000000 4 C 3.663409 2.371621 1.391237 0.000000 5 C 4.799895 3.655178 2.401244 1.395101 0.000000 6 C 5.007195 4.182654 2.782670 2.426915 1.398650 7 C 4.164964 3.713455 2.410675 2.800667 2.416832 8 C 2.767934 2.454159 1.397668 2.429907 2.792816 9 H 2.426373 2.714852 2.161879 3.412016 3.877218 10 H 4.803273 4.600625 3.395657 3.887044 3.403204 11 H 6.068463 5.268902 3.869103 3.410121 2.159617 12 H 5.762641 4.516941 3.383691 2.146654 1.085942 13 H 4.003506 2.572840 2.150102 1.085887 2.164886 14 H 1.089738 2.010930 3.274842 4.382209 5.637266 15 H 1.094861 2.096014 2.700582 4.002111 4.993512 16 H 1.094861 2.096014 2.700582 4.002111 4.993512 6 7 8 9 10 6 C 0.000000 7 C 1.396591 0.000000 8 C 2.422365 1.397104 0.000000 9 H 3.405152 2.156427 1.084402 0.000000 10 H 2.156927 1.086380 2.152747 2.479548 0.000000 11 H 1.086437 2.157541 3.407065 4.303001 2.487037 12 H 2.158366 3.402434 3.878751 4.963150 4.302918 13 H 3.415819 3.886501 3.409768 4.303323 4.972866 14 H 5.994471 5.230590 3.836610 3.505573 5.892311 15 H 5.022904 4.057085 2.731409 2.207668 4.564301 16 H 5.022904 4.057085 2.731409 2.207668 4.564301 11 12 13 14 15 11 H 0.000000 12 H 2.489142 0.000000 13 H 4.313581 2.486052 0.000000 14 H 7.070079 6.526256 4.489091 0.000000 15 H 6.037237 5.993681 4.469117 1.791628 0.000000 16 H 6.037237 5.993681 4.469117 1.791628 1.796232 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863091 2.042606 0.000000 2 8 0 0.434210 1.864132 0.000000 3 6 0 0.000000 0.531813 0.000000 4 6 0 -1.376964 0.333042 0.000000 5 6 0 -1.872888 -0.970939 0.000000 6 6 0 -1.001007 -2.064576 0.000000 7 6 0 0.378832 -1.848910 0.000000 8 6 0 0.887682 -0.547768 0.000000 9 1 0 1.959317 -0.381858 0.000000 10 1 0 1.062214 -2.693429 0.000000 11 1 0 -1.395062 -3.077031 0.000000 12 1 0 -2.946982 -1.130914 0.000000 13 1 0 -2.047889 1.186863 0.000000 14 1 0 2.001993 3.123456 0.000000 15 1 0 2.310126 1.604123 0.898116 16 1 0 2.310126 1.604123 -0.898116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9551233 1.5753269 1.2045783 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8419968989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.80D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/44635/Gau-8553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983785 0.000000 0.000000 0.179352 Ang= 20.66 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") 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769424142 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006504924 0.000000000 0.015904087 2 8 0.021214711 0.000000000 -0.001039807 3 6 -0.021656476 0.000000000 -0.018072392 4 6 0.004201181 0.000000000 0.007597883 5 6 -0.001372077 0.000000000 -0.001868953 6 6 0.001448053 0.000000000 -0.000738382 7 6 -0.001647405 0.000000000 0.003709095 8 6 0.003403880 0.000000000 0.001096605 9 1 0.001846249 0.000000000 0.001724413 10 1 0.000074637 0.000000000 -0.000416284 11 1 -0.000102954 0.000000000 0.000017031 12 1 0.000164265 0.000000000 0.000611584 13 1 -0.000370328 0.000000000 -0.001670868 14 1 -0.000365216 0.000000000 -0.002661103 15 1 -0.000166798 0.000464424 -0.002096454 16 1 -0.000166798 -0.000464424 -0.002096454 ------------------------------------------------------------------- Cartesian Forces: Max 0.021656476 RMS 0.005917952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017839352 RMS 0.003852058 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-02 DEPred=-2.01D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0533D-01 Trust test= 9.79D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09786 0.10460 0.15813 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16447 0.21429 0.22021 0.22408 0.23666 Eigenvalues --- 0.26199 0.32354 0.32596 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34885 0.38300 0.38598 0.41733 0.41790 Eigenvalues --- 0.41790 0.48803 RFO step: Lambda=-4.05933842D-03 EMin= 3.68972013D-03 Quartic linear search produced a step of 0.07576. Iteration 1 RMS(Cart)= 0.07094167 RMS(Int)= 0.00196673 Iteration 2 RMS(Cart)= 0.00300733 RMS(Int)= 0.00004052 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00004044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004044 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72117 -0.00930 -0.00859 -0.03181 -0.04040 2.68078 R2 2.05931 0.00111 -0.00004 0.00337 0.00333 2.06264 R3 2.06899 0.00102 0.00070 0.00323 0.00392 2.07291 R4 2.06899 0.00102 0.00070 0.00323 0.00392 2.07291 R5 2.64805 -0.01613 -0.01413 -0.05506 -0.06919 2.57887 R6 2.62906 0.00602 -0.00476 0.01466 0.00992 2.63897 R7 2.64121 0.00299 -0.00384 0.00722 0.00340 2.64461 R8 2.63636 -0.00166 -0.00421 -0.00530 -0.00951 2.62685 R9 2.05203 -0.00048 -0.00059 -0.00158 -0.00217 2.04986 R10 2.64306 -0.00136 -0.00370 -0.00487 -0.00859 2.63448 R11 2.05213 0.00061 -0.00058 0.00176 0.00118 2.05331 R12 2.63918 -0.00212 -0.00400 -0.00681 -0.01082 2.62836 R13 2.05307 -0.00008 -0.00051 -0.00034 -0.00085 2.05222 R14 2.64014 0.00108 -0.00392 0.00186 -0.00205 2.63809 R15 2.05296 0.00027 -0.00052 0.00073 0.00021 2.05317 R16 2.04922 -0.00171 -0.00080 -0.00537 -0.00617 2.04305 A1 1.82287 0.00278 -0.00665 0.01971 0.01296 1.83583 A2 1.93426 0.00189 0.00179 0.01196 0.01361 1.94787 A3 1.93426 0.00189 0.00179 0.01196 0.01361 1.94787 A4 1.92323 -0.00234 0.00095 -0.01548 -0.01463 1.90860 A5 1.92323 -0.00234 0.00095 -0.01548 -0.01463 1.90860 A6 1.92388 -0.00173 0.00100 -0.01152 -0.01068 1.91319 A7 2.01011 0.01784 -0.00639 0.07517 0.06878 2.07889 A8 2.02921 -0.00704 -0.00494 -0.03058 -0.03553 1.99368 A9 2.13838 0.01262 0.00333 0.05292 0.05623 2.19461 A10 2.11559 -0.00558 0.00161 -0.02234 -0.02069 2.09490 A11 2.07758 0.00325 -0.00127 0.01586 0.01459 2.09217 A12 2.09345 -0.00331 -0.00007 -0.01882 -0.01889 2.07455 A13 2.11215 0.00006 0.00135 0.00296 0.00430 2.11646 A14 2.10512 0.00029 0.00081 -0.00028 0.00050 2.10562 A15 2.08207 0.00003 -0.00093 0.00139 0.00047 2.08254 A16 2.09599 -0.00032 0.00012 -0.00111 -0.00097 2.09502 A17 2.08880 -0.00111 -0.00042 -0.00771 -0.00818 2.08063 A18 2.09737 0.00048 0.00023 0.00337 0.00362 2.10099 A19 2.09701 0.00063 0.00020 0.00434 0.00456 2.10156 A20 2.09863 0.00276 0.00032 0.01197 0.01229 2.11092 A21 2.09608 -0.00105 0.00013 -0.00389 -0.00376 2.09231 A22 2.08848 -0.00171 -0.00045 -0.00808 -0.00852 2.07995 A23 2.08064 0.00039 -0.00104 0.00250 0.00149 2.08213 A24 2.10536 0.00171 0.00083 0.01117 0.01198 2.11734 A25 2.09719 -0.00210 0.00021 -0.01367 -0.01347 2.08372 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07091 -0.00022 -0.00180 -0.00098 -0.00282 -1.07373 D3 1.07091 0.00022 0.00180 0.00098 0.00282 1.07373 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017839 0.000450 NO RMS Force 0.003852 0.000300 NO Maximum Displacement 0.225627 0.001800 NO RMS Displacement 0.070406 0.001200 NO Predicted change in Energy=-2.255507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042264 0.000000 0.143437 2 8 0 0.116120 0.000000 1.560119 3 6 0 1.341350 0.000000 2.161079 4 6 0 1.295096 0.000000 3.556797 5 6 0 2.476878 0.000000 4.288699 6 6 0 3.712498 0.000000 3.643122 7 6 0 3.751948 0.000000 2.252815 8 6 0 2.575504 0.000000 1.501253 9 1 0 2.635552 0.000000 0.421784 10 1 0 4.708981 0.000000 1.738467 11 1 0 4.633105 0.000000 4.219187 12 1 0 2.430430 0.000000 5.374270 13 1 0 0.328288 0.000000 4.048670 14 1 0 -1.024582 0.000000 -0.087243 15 1 0 0.506898 0.896454 -0.285229 16 1 0 0.506898 -0.896454 -0.285229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418605 0.000000 3 C 2.399688 1.364677 0.000000 4 C 3.636016 2.318773 1.396484 0.000000 5 C 4.807342 3.608092 2.411678 1.390067 0.000000 6 C 5.071332 4.156060 2.796210 2.418942 1.394104 7 C 4.267462 3.701226 2.412342 2.781454 2.402213 8 C 2.874190 2.460088 1.399466 2.421715 2.789190 9 H 2.608183 2.764660 2.167973 3.409564 3.870169 10 H 4.931771 4.596323 3.394044 3.867937 3.389096 11 H 6.139020 5.241546 3.882198 3.403096 2.157348 12 H 5.750212 4.461365 3.392740 2.142939 1.086564 13 H 3.915693 2.497579 2.142264 1.084739 2.161956 14 H 1.091500 2.003747 3.263830 4.319715 5.604381 15 H 1.096937 2.088456 2.735757 4.023189 5.060165 16 H 1.096937 2.088456 2.735757 4.023189 5.060165 6 7 8 9 10 6 C 0.000000 7 C 1.390867 0.000000 8 C 2.424945 1.396018 0.000000 9 H 3.396591 2.144531 1.081138 0.000000 10 H 2.149579 1.086493 2.146624 2.456168 0.000000 11 H 1.085988 2.154776 3.408942 4.290744 2.481881 12 H 2.154198 3.389674 3.875732 4.956731 4.290788 13 H 3.408423 3.866076 3.396956 4.298578 4.952526 14 H 6.029556 5.318938 3.934963 3.695360 6.017222 15 H 5.148926 4.216117 2.876505 2.415505 4.749366 16 H 5.148926 4.216117 2.876505 2.415505 4.749366 11 12 13 14 15 11 H 0.000000 12 H 2.487166 0.000000 13 H 4.308193 2.485199 0.000000 14 H 7.110187 6.462602 4.351555 0.000000 15 H 6.174057 6.044297 4.429245 1.785570 0.000000 16 H 6.174057 6.044297 4.429245 1.785570 1.792909 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624766 2.283196 0.000000 2 8 0 0.272511 1.854420 0.000000 3 6 0 0.000000 0.517229 0.000000 4 6 0 -1.362262 0.209967 0.000000 5 6 0 -1.772440 -1.118205 0.000000 6 6 0 -0.836092 -2.151055 0.000000 7 6 0 0.519218 -1.838574 0.000000 8 6 0 0.949766 -0.510609 0.000000 9 1 0 2.009482 -0.296458 0.000000 10 1 0 1.258315 -2.634942 0.000000 11 1 0 -1.161344 -3.187193 0.000000 12 1 0 -2.834631 -1.347055 0.000000 13 1 0 -2.082077 1.021463 0.000000 14 1 0 1.578914 3.373733 0.000000 15 1 0 2.156761 1.941699 0.896454 16 1 0 2.156761 1.941699 -0.896454 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0675116 1.5556063 1.1993840 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4305900617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.70D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/44635/Gau-8553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998947 0.000000 0.000000 -0.045881 Ang= -5.26 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") 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770989457 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000566652 0.000000000 0.002685507 2 8 -0.000974235 0.000000000 -0.003390790 3 6 -0.002397412 0.000000000 -0.001283387 4 6 0.003289682 0.000000000 0.005983955 5 6 -0.003016058 0.000000000 0.002753569 6 6 0.003522358 0.000000000 0.000304485 7 6 0.001776483 0.000000000 -0.000289492 8 6 -0.002013921 0.000000000 -0.000675265 9 1 -0.000858389 0.000000000 -0.002658272 10 1 0.000156240 0.000000000 -0.000611641 11 1 0.000201773 0.000000000 -0.000008571 12 1 -0.000064564 0.000000000 0.000407447 13 1 -0.000746908 0.000000000 -0.000449038 14 1 0.000120600 0.000000000 -0.001438235 15 1 0.000785500 0.000262344 -0.000665137 16 1 0.000785500 -0.000262344 -0.000665137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983955 RMS 0.001610162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007378940 RMS 0.001847702 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-03 DEPred=-2.26D-03 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1174D-01 Trust test= 6.94D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01510 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09670 0.10335 0.15263 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16077 Eigenvalues --- 0.16321 0.21591 0.22020 0.22934 0.25249 Eigenvalues --- 0.28855 0.32331 0.33471 0.34791 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34871 Eigenvalues --- 0.35908 0.38321 0.39419 0.41780 0.41790 Eigenvalues --- 0.42544 0.50180 RFO step: Lambda=-3.70762660D-04 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.21410. Iteration 1 RMS(Cart)= 0.02588748 RMS(Int)= 0.00023698 Iteration 2 RMS(Cart)= 0.00043677 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000314 ClnCor: largest displacement from symmetrization is 3.07D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68078 0.00003 0.00865 -0.01035 -0.00170 2.67908 R2 2.06264 0.00018 -0.00071 0.00124 0.00053 2.06316 R3 2.07291 0.00081 -0.00084 0.00278 0.00194 2.07485 R4 2.07291 0.00081 -0.00084 0.00278 0.00194 2.07485 R5 2.57887 0.00139 0.01481 -0.01456 0.00026 2.57912 R6 2.63897 0.00623 -0.00212 0.01387 0.01174 2.65071 R7 2.64461 -0.00014 -0.00073 0.00041 -0.00032 2.64429 R8 2.62685 0.00101 0.00204 -0.00043 0.00160 2.62845 R9 2.04986 0.00046 0.00046 0.00046 0.00092 2.05078 R10 2.63448 0.00444 0.00184 0.00608 0.00792 2.64240 R11 2.05331 0.00041 -0.00025 0.00118 0.00093 2.05424 R12 2.62836 0.00266 0.00232 0.00210 0.00442 2.63278 R13 2.05222 0.00017 0.00018 0.00014 0.00032 2.05254 R14 2.63809 0.00253 0.00044 0.00393 0.00436 2.64245 R15 2.05317 0.00043 -0.00005 0.00098 0.00093 2.05410 R16 2.04305 0.00261 0.00132 0.00417 0.00549 2.04854 A1 1.83583 0.00243 -0.00277 0.01526 0.01248 1.84831 A2 1.94787 -0.00010 -0.00291 0.00236 -0.00055 1.94732 A3 1.94787 -0.00010 -0.00291 0.00236 -0.00055 1.94732 A4 1.90860 -0.00053 0.00313 -0.00459 -0.00146 1.90715 A5 1.90860 -0.00053 0.00313 -0.00459 -0.00146 1.90715 A6 1.91319 -0.00107 0.00229 -0.01015 -0.00785 1.90534 A7 2.07889 -0.00613 -0.01473 -0.00207 -0.01679 2.06210 A8 1.99368 0.00738 0.00761 0.01351 0.02113 2.01480 A9 2.19461 -0.00701 -0.01204 -0.00712 -0.01916 2.17545 A10 2.09490 -0.00037 0.00443 -0.00639 -0.00197 2.09293 A11 2.09217 0.00038 -0.00312 0.00512 0.00200 2.09417 A12 2.07455 -0.00095 0.00405 -0.00917 -0.00512 2.06943 A13 2.11646 0.00057 -0.00092 0.00404 0.00312 2.11958 A14 2.10562 -0.00072 -0.00011 -0.00181 -0.00192 2.10371 A15 2.08254 0.00031 -0.00010 0.00075 0.00065 2.08319 A16 2.09502 0.00041 0.00021 0.00106 0.00127 2.09629 A17 2.08063 -0.00009 0.00175 -0.00218 -0.00042 2.08020 A18 2.10099 0.00016 -0.00077 0.00152 0.00074 2.10173 A19 2.10156 -0.00007 -0.00098 0.00067 -0.00031 2.10125 A20 2.11092 0.00032 -0.00263 0.00388 0.00125 2.11217 A21 2.09231 0.00031 0.00081 0.00095 0.00176 2.09407 A22 2.07995 -0.00063 0.00183 -0.00484 -0.00301 2.07694 A23 2.08213 0.00047 -0.00032 0.00139 0.00106 2.08319 A24 2.11734 -0.00126 -0.00257 -0.00241 -0.00497 2.11237 A25 2.08372 0.00079 0.00288 0.00102 0.00391 2.08762 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07373 0.00077 0.00060 0.00487 0.00549 -1.06825 D3 1.07373 -0.00077 -0.00060 -0.00487 -0.00549 1.06825 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007379 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.081863 0.001800 NO RMS Displacement 0.026137 0.001200 NO Predicted change in Energy=-3.062280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064081 0.000000 0.144312 2 8 0 0.100900 0.000000 1.561540 3 6 0 1.320600 0.000000 2.173951 4 6 0 1.290699 0.000000 3.576330 5 6 0 2.480331 0.000000 4.297041 6 6 0 3.711989 0.000000 3.635033 7 6 0 3.734580 0.000000 2.242011 8 6 0 2.548055 0.000000 1.502095 9 1 0 2.592232 0.000000 0.418954 10 1 0 4.684796 0.000000 1.714162 11 1 0 4.639849 0.000000 4.199668 12 1 0 2.445226 0.000000 5.383530 13 1 0 0.326768 0.000000 4.074884 14 1 0 -0.993339 0.000000 -0.127432 15 1 0 0.545230 0.894805 -0.272039 16 1 0 0.545230 -0.894805 -0.272039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417706 0.000000 3 C 2.387106 1.364813 0.000000 4 C 3.644632 2.339872 1.402697 0.000000 5 C 4.804521 3.625556 2.419191 1.390916 0.000000 6 C 5.048997 4.164053 2.802409 2.422001 1.398298 7 C 4.227636 3.696845 2.414938 2.784413 2.407548 8 C 2.830849 2.447876 1.399298 2.425570 2.795766 9 H 2.543025 2.740846 2.167270 3.415115 3.879701 10 H 4.880107 4.586436 3.395470 3.871377 3.395722 11 H 6.114210 5.249931 3.888565 3.406663 2.161713 12 H 5.754933 4.483689 3.400908 2.144506 1.087056 13 H 3.939340 2.523473 2.145052 1.085227 2.164991 14 H 1.091778 2.012457 3.263537 4.351399 5.625152 15 H 1.097966 2.088089 2.717489 4.020739 5.042002 16 H 1.097966 2.088089 2.717489 4.020739 5.042002 6 7 8 9 10 6 C 0.000000 7 C 1.393205 0.000000 8 C 2.429849 1.398326 0.000000 9 H 3.405440 2.151394 1.084042 0.000000 10 H 2.153160 1.086985 2.147239 2.460973 0.000000 11 H 1.086157 2.156834 3.413576 4.299597 2.485912 12 H 2.159150 3.395817 3.882796 4.966752 4.298829 13 H 3.413676 3.869444 3.399023 4.300947 4.956351 14 H 6.024637 5.288428 3.898311 3.626962 5.969312 15 H 5.108253 4.158495 2.821265 2.338454 4.677786 16 H 5.108253 4.158495 2.821265 2.338454 4.677786 11 12 13 14 15 11 H 0.000000 12 H 2.493572 0.000000 13 H 4.314885 2.490064 0.000000 14 H 7.103280 6.495723 4.404786 0.000000 15 H 6.128846 6.032920 4.443438 1.785716 0.000000 16 H 6.128846 6.032920 4.443438 1.785716 1.789611 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692591 2.212531 0.000000 2 8 0 0.320471 1.855912 0.000000 3 6 0 0.000000 0.529257 0.000000 4 6 0 -1.372757 0.240989 0.000000 5 6 0 -1.805523 -1.080889 0.000000 6 6 0 -0.881938 -2.130759 0.000000 7 6 0 0.480050 -1.837488 0.000000 8 6 0 0.932226 -0.514289 0.000000 9 1 0 1.997260 -0.312178 0.000000 10 1 0 1.209261 -2.643582 0.000000 11 1 0 -1.221923 -3.162334 0.000000 12 1 0 -2.871765 -1.292595 0.000000 13 1 0 -2.076536 1.067072 0.000000 14 1 0 1.717963 3.304014 0.000000 15 1 0 2.207035 1.838098 0.894805 16 1 0 2.207035 1.838098 -0.894805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0379360 1.5622329 1.2016103 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3425724331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.81D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/44635/Gau-8553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000000 0.000000 0.012859 Ang= 1.47 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") 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771307354 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000549529 0.000000000 0.000368966 2 8 -0.001279887 0.000000000 -0.001073726 3 6 0.000132745 0.000000000 0.001013298 4 6 0.001334560 0.000000000 0.000819795 5 6 -0.001229986 0.000000000 0.000051115 6 6 0.000769422 0.000000000 -0.000683429 7 6 0.000571043 0.000000000 0.000420397 8 6 0.000242223 0.000000000 -0.000024338 9 1 0.000047772 0.000000000 -0.000007867 10 1 0.000040956 0.000000000 -0.000108122 11 1 -0.000009660 0.000000000 -0.000038553 12 1 -0.000025291 0.000000000 -0.000055812 13 1 -0.000352579 0.000000000 -0.000091108 14 1 0.000094744 0.000000000 -0.000121096 15 1 0.000106734 0.000069047 -0.000234759 16 1 0.000106734 -0.000069047 -0.000234759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334560 RMS 0.000460596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933986 RMS 0.000329472 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.18D-04 DEPred=-3.06D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2616D-01 Trust test= 1.04D+00 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01510 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09687 0.10252 0.14986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.16433 0.21874 0.22044 0.22716 0.25363 Eigenvalues --- 0.28372 0.32091 0.34455 0.34684 0.34806 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34885 Eigenvalues --- 0.36259 0.38339 0.40100 0.40857 0.41789 Eigenvalues --- 0.45076 0.48358 RFO step: Lambda=-2.14242524D-05 EMin= 3.68972013D-03 Quartic linear search produced a step of 0.04498. Iteration 1 RMS(Cart)= 0.00190385 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67908 0.00024 -0.00008 0.00046 0.00039 2.67946 R2 2.06316 -0.00006 0.00002 -0.00023 -0.00021 2.06295 R3 2.07485 0.00019 0.00009 0.00053 0.00062 2.07548 R4 2.07485 0.00019 0.00009 0.00053 0.00062 2.07548 R5 2.57912 0.00193 0.00001 0.00555 0.00556 2.58469 R6 2.65071 0.00036 0.00053 0.00012 0.00064 2.65136 R7 2.64429 0.00072 -0.00001 0.00151 0.00149 2.64578 R8 2.62845 -0.00051 0.00007 -0.00155 -0.00147 2.62698 R9 2.05078 0.00027 0.00004 0.00075 0.00079 2.05157 R10 2.64240 0.00094 0.00036 0.00184 0.00220 2.64460 R11 2.05424 -0.00005 0.00004 -0.00024 -0.00020 2.05404 R12 2.63278 -0.00036 0.00020 -0.00120 -0.00100 2.63177 R13 2.05254 -0.00003 0.00001 -0.00012 -0.00011 2.05243 R14 2.64245 0.00039 0.00020 0.00060 0.00080 2.64325 R15 2.05410 0.00009 0.00004 0.00019 0.00023 2.05433 R16 2.04854 0.00001 0.00025 -0.00015 0.00010 2.04864 A1 1.84831 0.00017 0.00056 0.00002 0.00058 1.84890 A2 1.94732 0.00017 -0.00002 0.00112 0.00110 1.94842 A3 1.94732 0.00017 -0.00002 0.00112 0.00110 1.94842 A4 1.90715 -0.00013 -0.00007 -0.00048 -0.00054 1.90660 A5 1.90715 -0.00013 -0.00007 -0.00048 -0.00054 1.90660 A6 1.90534 -0.00025 -0.00035 -0.00133 -0.00168 1.90366 A7 2.06210 0.00055 -0.00076 0.00166 0.00090 2.06300 A8 2.01480 0.00060 0.00095 0.00169 0.00264 2.01744 A9 2.17545 -0.00013 -0.00086 -0.00011 -0.00097 2.17448 A10 2.09293 -0.00047 -0.00009 -0.00158 -0.00167 2.09126 A11 2.09417 0.00018 0.00009 0.00042 0.00051 2.09468 A12 2.06943 -0.00034 -0.00023 -0.00169 -0.00192 2.06752 A13 2.11958 0.00016 0.00014 0.00127 0.00141 2.12099 A14 2.10371 0.00017 -0.00009 0.00075 0.00066 2.10437 A15 2.08319 -0.00012 0.00003 -0.00063 -0.00061 2.08259 A16 2.09629 -0.00005 0.00006 -0.00011 -0.00005 2.09623 A17 2.08020 -0.00003 -0.00002 -0.00017 -0.00019 2.08001 A18 2.10173 0.00004 0.00003 0.00022 0.00026 2.10199 A19 2.10125 -0.00001 -0.00001 -0.00006 -0.00007 2.10118 A20 2.11217 -0.00019 0.00006 -0.00096 -0.00090 2.11127 A21 2.09407 0.00017 0.00008 0.00089 0.00097 2.09504 A22 2.07694 0.00002 -0.00014 0.00007 -0.00006 2.07688 A23 2.08319 0.00035 0.00005 0.00154 0.00159 2.08478 A24 2.11237 -0.00012 -0.00022 -0.00039 -0.00061 2.11176 A25 2.08762 -0.00023 0.00018 -0.00115 -0.00098 2.08665 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06825 0.00004 0.00025 0.00005 0.00030 -1.06795 D3 1.06825 -0.00004 -0.00025 -0.00005 -0.00030 1.06795 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.005627 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-1.124184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062471 0.000000 0.142562 2 8 0 0.098437 0.000000 1.560017 3 6 0 1.319842 0.000000 2.175591 4 6 0 1.291523 0.000000 3.578343 5 6 0 2.480935 0.000000 4.297909 6 6 0 3.713642 0.000000 3.635395 7 6 0 3.736012 0.000000 2.242901 8 6 0 2.548350 0.000000 1.504013 9 1 0 2.592445 0.000000 0.420816 10 1 0 4.685743 0.000000 1.713930 11 1 0 4.641578 0.000000 4.199794 12 1 0 2.445853 0.000000 5.384295 13 1 0 0.326831 0.000000 4.076331 14 1 0 -0.994518 0.000000 -0.130409 15 1 0 0.544040 0.894537 -0.274745 16 1 0 0.544040 -0.894537 -0.274745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417912 0.000000 3 C 2.390437 1.367758 0.000000 4 C 3.648994 2.344588 1.403038 0.000000 5 C 4.807897 3.629373 2.419167 1.390136 0.000000 6 C 5.052814 4.168561 2.803802 2.422791 1.399461 7 C 4.231587 3.701119 2.417107 2.785486 2.407961 8 C 2.834280 2.450553 1.400088 2.425378 2.794708 9 H 2.545230 2.741871 2.167660 3.415021 3.878696 10 H 4.883016 4.589888 3.397414 3.872566 3.396781 11 H 6.117953 5.254384 3.889900 3.407208 2.162869 12 H 5.758149 4.487255 3.400542 2.143348 1.086952 13 H 3.942642 2.526658 2.144501 1.085644 2.165470 14 H 1.091669 2.012982 3.267094 4.356699 5.629279 15 H 1.098294 2.089285 2.721435 4.025570 5.045882 16 H 1.098294 2.089285 2.721435 4.025570 5.045882 6 7 8 9 10 6 C 0.000000 7 C 1.392674 0.000000 8 C 2.429134 1.398748 0.000000 9 H 3.404497 2.151218 1.084094 0.000000 10 H 2.153372 1.087106 2.147677 2.460496 0.000000 11 H 1.086099 2.156265 3.413039 4.298792 2.486256 12 H 2.160078 3.396007 3.881635 4.965643 4.299847 13 H 3.415394 3.870915 3.398818 4.300674 4.957928 14 H 6.028935 5.292497 3.901699 3.629071 5.972183 15 H 5.112316 4.162622 2.825144 2.340933 4.680677 16 H 5.112316 4.162622 2.825144 2.340933 4.680677 11 12 13 14 15 11 H 0.000000 12 H 2.494844 0.000000 13 H 4.316512 2.490185 0.000000 14 H 7.107478 6.499855 4.409380 0.000000 15 H 6.132822 6.036706 4.447385 1.785551 0.000000 16 H 6.132822 6.036706 4.447385 1.785551 1.789075 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700241 2.209904 0.000000 2 8 0 0.326751 1.857771 0.000000 3 6 0 0.000000 0.529616 0.000000 4 6 0 -1.373540 0.243428 0.000000 5 6 0 -1.808805 -1.076808 0.000000 6 6 0 -0.887328 -2.130075 0.000000 7 6 0 0.474883 -1.840383 0.000000 8 6 0 0.929371 -0.517531 0.000000 9 1 0 1.994983 -0.318202 0.000000 10 1 0 1.202900 -2.647718 0.000000 11 1 0 -1.229850 -3.160749 0.000000 12 1 0 -2.875508 -1.285635 0.000000 13 1 0 -2.074706 1.072275 0.000000 14 1 0 1.729851 3.301171 0.000000 15 1 0 2.214697 1.833889 0.894537 16 1 0 2.214697 1.833889 -0.894537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0353919 1.5594494 1.1998129 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1522781652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.82D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/44635/Gau-8553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001338 Ang= 0.15 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771315571 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007304 0.000000000 0.000254926 2 8 0.000487652 0.000000000 0.000190250 3 6 -0.000198059 0.000000000 -0.000346927 4 6 -0.000007704 0.000000000 -0.000057538 5 6 -0.000060408 0.000000000 0.000011663 6 6 0.000036292 0.000000000 -0.000034481 7 6 0.000071538 0.000000000 0.000065317 8 6 -0.000295362 0.000000000 -0.000030029 9 1 -0.000007479 0.000000000 -0.000015041 10 1 -0.000040189 0.000000000 -0.000040534 11 1 -0.000029736 0.000000000 0.000055461 12 1 0.000039314 0.000000000 0.000010166 13 1 -0.000034320 0.000000000 -0.000007773 14 1 -0.000009596 0.000000000 -0.000011749 15 1 0.000020376 0.000001979 -0.000021855 16 1 0.000020376 -0.000001979 -0.000021855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487652 RMS 0.000113488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652060 RMS 0.000094135 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.22D-06 DEPred=-1.12D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-03 DXNew= 8.4853D-01 2.5847D-02 Trust test= 7.31D-01 RLast= 8.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09613 0.10243 0.13910 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16078 Eigenvalues --- 0.16492 0.21915 0.22125 0.22439 0.25291 Eigenvalues --- 0.30340 0.32227 0.34295 0.34764 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34855 0.35183 Eigenvalues --- 0.36393 0.38346 0.39560 0.40907 0.41898 Eigenvalues --- 0.47206 0.52425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.46502005D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83136 0.16864 Iteration 1 RMS(Cart)= 0.00048042 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67946 -0.00019 -0.00007 -0.00051 -0.00057 2.67889 R2 2.06295 0.00001 0.00003 -0.00001 0.00003 2.06298 R3 2.07548 0.00002 -0.00010 0.00020 0.00010 2.07558 R4 2.07548 0.00002 -0.00010 0.00020 0.00010 2.07558 R5 2.58469 -0.00065 -0.00094 -0.00063 -0.00157 2.58311 R6 2.65136 -0.00007 -0.00011 0.00009 -0.00001 2.65134 R7 2.64578 -0.00025 -0.00025 -0.00013 -0.00039 2.64540 R8 2.62698 -0.00003 0.00025 -0.00040 -0.00015 2.62682 R9 2.05157 0.00003 -0.00013 0.00024 0.00011 2.05168 R10 2.64460 0.00001 -0.00037 0.00052 0.00015 2.64475 R11 2.05404 0.00001 0.00003 -0.00001 0.00003 2.05407 R12 2.63177 0.00005 0.00017 -0.00011 0.00006 2.63183 R13 2.05243 0.00000 0.00002 -0.00002 0.00000 2.05243 R14 2.64325 0.00008 -0.00013 0.00037 0.00024 2.64349 R15 2.05433 -0.00002 -0.00004 0.00002 -0.00002 2.05431 R16 2.04864 0.00001 -0.00002 0.00004 0.00003 2.04867 A1 1.84890 0.00002 -0.00010 0.00050 0.00040 1.84930 A2 1.94842 0.00001 -0.00019 0.00031 0.00012 1.94854 A3 1.94842 0.00001 -0.00019 0.00031 0.00012 1.94854 A4 1.90660 0.00000 0.00009 -0.00018 -0.00009 1.90652 A5 1.90660 0.00000 0.00009 -0.00018 -0.00009 1.90652 A6 1.90366 -0.00004 0.00028 -0.00073 -0.00045 1.90321 A7 2.06300 -0.00015 -0.00015 0.00005 -0.00010 2.06290 A8 2.01744 -0.00011 -0.00045 0.00018 -0.00027 2.01718 A9 2.17448 -0.00002 0.00016 -0.00008 0.00008 2.17457 A10 2.09126 0.00013 0.00028 -0.00010 0.00018 2.09144 A11 2.09468 -0.00001 -0.00009 0.00013 0.00004 2.09472 A12 2.06752 -0.00002 0.00032 -0.00062 -0.00030 2.06722 A13 2.12099 0.00003 -0.00024 0.00049 0.00026 2.12124 A14 2.10437 -0.00004 -0.00011 0.00003 -0.00009 2.10428 A15 2.08259 0.00005 0.00010 0.00013 0.00023 2.08281 A16 2.09623 -0.00002 0.00001 -0.00015 -0.00014 2.09609 A17 2.08001 -0.00001 0.00003 -0.00006 -0.00003 2.07999 A18 2.10199 -0.00006 -0.00004 -0.00031 -0.00035 2.10164 A19 2.10118 0.00008 0.00001 0.00036 0.00038 2.10156 A20 2.11127 -0.00001 0.00015 -0.00014 0.00002 2.11129 A21 2.09504 0.00006 -0.00016 0.00047 0.00031 2.09534 A22 2.07688 -0.00005 0.00001 -0.00033 -0.00032 2.07655 A23 2.08478 -0.00006 -0.00027 0.00014 -0.00013 2.08465 A24 2.11176 0.00002 0.00010 -0.00001 0.00009 2.11185 A25 2.08665 0.00004 0.00016 -0.00012 0.00004 2.08669 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06795 0.00002 -0.00005 0.00025 0.00020 -1.06775 D3 1.06795 -0.00002 0.00005 -0.00025 -0.00020 1.06775 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001401 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-7.482285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062878 0.000000 0.143303 2 8 0 0.099009 0.000000 1.560450 3 6 0 1.319807 0.000000 2.175379 4 6 0 1.291426 0.000000 3.578122 5 6 0 2.480706 0.000000 4.297748 6 6 0 3.713484 0.000000 3.635198 7 6 0 3.735818 0.000000 2.242671 8 6 0 2.548041 0.000000 1.503728 9 1 0 2.592084 0.000000 0.420514 10 1 0 4.685364 0.000000 1.713390 11 1 0 4.641222 0.000000 4.199923 12 1 0 2.445779 0.000000 5.384153 13 1 0 0.326512 0.000000 4.075807 14 1 0 -0.994050 0.000000 -0.129968 15 1 0 0.544574 0.894438 -0.274209 16 1 0 0.544574 -0.894438 -0.274209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417608 0.000000 3 C 2.389394 1.366925 0.000000 4 C 3.647918 2.343684 1.403030 0.000000 5 C 4.806798 3.628399 2.419119 1.390054 0.000000 6 C 5.051757 4.167614 2.803705 2.422730 1.399541 7 C 4.230583 3.700244 2.416948 2.785405 2.408038 8 C 2.833160 2.449690 1.399884 2.425323 2.794831 9 H 2.544352 2.741328 2.167542 3.414996 3.878833 10 H 4.881859 4.588905 3.397118 3.872472 3.396973 11 H 6.116976 5.253429 3.889804 3.407018 2.162730 12 H 5.757145 4.486427 3.400595 2.143427 1.086966 13 H 3.941330 2.525624 2.144356 1.085702 2.165597 14 H 1.091684 2.013030 3.266276 4.355838 5.628374 15 H 1.098347 2.089144 2.720567 4.024706 5.044940 16 H 1.098347 2.089144 2.720567 4.024706 5.044940 6 7 8 9 10 6 C 0.000000 7 C 1.392706 0.000000 8 C 2.429284 1.398875 0.000000 9 H 3.404663 2.151368 1.084109 0.000000 10 H 2.153578 1.087095 2.147581 2.460356 0.000000 11 H 1.086100 2.156523 3.413337 4.299174 2.486924 12 H 2.160074 3.396043 3.881772 4.965794 4.300028 13 H 3.415511 3.870886 3.398644 4.300463 4.957883 14 H 6.028047 5.291604 3.900689 3.628138 5.971073 15 H 5.111308 4.161580 2.823998 2.339862 4.679393 16 H 5.111308 4.161580 2.823998 2.339862 4.679393 11 12 13 14 15 11 H 0.000000 12 H 2.494469 0.000000 13 H 4.316495 2.490595 0.000000 14 H 7.106634 6.499073 4.408222 0.000000 15 H 6.131917 6.035864 4.446370 1.785550 0.000000 16 H 6.131917 6.035864 4.446370 1.785550 1.788876 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698781 2.209996 0.000000 2 8 0 0.325760 1.857255 0.000000 3 6 0 0.000000 0.529714 0.000000 4 6 0 -1.373438 0.243073 0.000000 5 6 0 -1.808296 -1.077210 0.000000 6 6 0 -0.886373 -2.130192 0.000000 7 6 0 0.475753 -1.839948 0.000000 8 6 0 0.929774 -0.516802 0.000000 9 1 0 1.995315 -0.317017 0.000000 10 1 0 1.204334 -2.646760 0.000000 11 1 0 -1.228869 -3.160877 0.000000 12 1 0 -2.874904 -1.286592 0.000000 13 1 0 -2.074669 1.071942 0.000000 14 1 0 1.728287 3.301281 0.000000 15 1 0 2.213607 1.834095 0.894438 16 1 0 2.213607 1.834095 -0.894438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357199 1.5601566 1.2002481 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1977067489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.82D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/44635/Gau-8553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000200 Ang= -0.02 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771316426 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008496 0.000000000 -0.000004372 2 8 -0.000033297 0.000000000 -0.000014556 3 6 0.000104205 0.000000000 -0.000031464 4 6 -0.000018763 0.000000000 0.000023943 5 6 -0.000003726 0.000000000 0.000005067 6 6 -0.000000326 0.000000000 -0.000049683 7 6 0.000018830 0.000000000 0.000047188 8 6 -0.000064614 0.000000000 -0.000008777 9 1 0.000006707 0.000000000 0.000006172 10 1 -0.000014799 0.000000000 -0.000010943 11 1 -0.000009069 0.000000000 0.000017065 12 1 0.000025380 0.000000000 0.000000209 13 1 0.000009958 0.000000000 -0.000004992 14 1 -0.000005389 0.000000000 0.000012822 15 1 -0.000003301 0.000000221 0.000006160 16 1 -0.000003301 -0.000000221 0.000006160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104205 RMS 0.000022995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048702 RMS 0.000013028 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.54D-07 DEPred=-7.48D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.11D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09627 0.10239 0.13485 0.15709 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16072 Eigenvalues --- 0.16589 0.21940 0.22041 0.22667 0.25352 Eigenvalues --- 0.29312 0.32206 0.34405 0.34771 0.34805 Eigenvalues --- 0.34812 0.34813 0.34813 0.34887 0.35116 Eigenvalues --- 0.36873 0.38311 0.39476 0.41495 0.42094 Eigenvalues --- 0.47830 0.54252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.22371628D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97532 0.01594 0.00874 Iteration 1 RMS(Cart)= 0.00012067 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67889 -0.00001 0.00001 -0.00005 -0.00004 2.67885 R2 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R3 2.07558 0.00000 -0.00001 0.00001 0.00000 2.07558 R4 2.07558 0.00000 -0.00001 0.00001 0.00000 2.07558 R5 2.58311 0.00004 -0.00001 0.00008 0.00007 2.58319 R6 2.65134 0.00002 -0.00001 0.00006 0.00006 2.65140 R7 2.64540 -0.00005 0.00000 -0.00013 -0.00013 2.64527 R8 2.62682 0.00000 0.00002 -0.00002 -0.00001 2.62682 R9 2.05168 -0.00001 -0.00001 -0.00001 -0.00002 2.05166 R10 2.64475 -0.00002 -0.00002 -0.00001 -0.00003 2.64472 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63183 -0.00002 0.00001 -0.00006 -0.00005 2.63178 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.64349 0.00002 -0.00001 0.00006 0.00005 2.64354 R15 2.05431 -0.00001 0.00000 -0.00002 -0.00003 2.05429 R16 2.04867 -0.00001 0.00000 -0.00001 -0.00001 2.04866 A1 1.84930 -0.00001 -0.00001 -0.00004 -0.00006 1.84924 A2 1.94854 0.00000 -0.00001 0.00000 -0.00002 1.94853 A3 1.94854 0.00000 -0.00001 0.00000 -0.00002 1.94853 A4 1.90652 0.00001 0.00001 0.00003 0.00004 1.90655 A5 1.90652 0.00001 0.00001 0.00003 0.00004 1.90655 A6 1.90321 0.00000 0.00003 -0.00001 0.00002 1.90323 A7 2.06290 0.00003 -0.00001 0.00008 0.00007 2.06297 A8 2.01718 -0.00003 -0.00002 -0.00010 -0.00012 2.01706 A9 2.17457 0.00002 0.00001 0.00005 0.00006 2.17463 A10 2.09144 0.00001 0.00001 0.00005 0.00006 2.09150 A11 2.09472 -0.00001 -0.00001 -0.00002 -0.00002 2.09470 A12 2.06722 0.00000 0.00002 -0.00004 -0.00002 2.06720 A13 2.12124 0.00001 -0.00002 0.00006 0.00004 2.12128 A14 2.10428 -0.00001 0.00000 -0.00003 -0.00004 2.10425 A15 2.08281 0.00002 0.00000 0.00015 0.00015 2.08297 A16 2.09609 -0.00002 0.00000 -0.00012 -0.00012 2.09597 A17 2.07999 0.00001 0.00000 0.00003 0.00003 2.08002 A18 2.10164 -0.00003 0.00001 -0.00019 -0.00018 2.10146 A19 2.10156 0.00002 -0.00001 0.00016 0.00015 2.10171 A20 2.11129 0.00001 0.00001 0.00002 0.00002 2.11131 A21 2.09534 0.00001 -0.00002 0.00009 0.00008 2.09542 A22 2.07655 -0.00002 0.00001 -0.00011 -0.00010 2.07645 A23 2.08465 -0.00001 -0.00001 -0.00005 -0.00006 2.08459 A24 2.11185 0.00002 0.00000 0.00008 0.00008 2.11193 A25 2.08669 0.00000 0.00001 -0.00003 -0.00002 2.08666 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06775 0.00000 -0.00001 0.00001 0.00000 -1.06775 D3 1.06775 0.00000 0.00001 -0.00001 0.00000 1.06775 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.192720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3989 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9569 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6433 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.6433 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.2353 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2353 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.0461 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1953 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.5758 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.5934 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8308 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0188 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.4429 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5383 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5665 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3365 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.097 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1745 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4151 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4105 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9678 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0544 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9778 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4416 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5584 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.1774 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.1774 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062878 0.000000 0.143303 2 8 0 0.099009 0.000000 1.560450 3 6 0 1.319807 0.000000 2.175379 4 6 0 1.291426 0.000000 3.578122 5 6 0 2.480706 0.000000 4.297748 6 6 0 3.713484 0.000000 3.635198 7 6 0 3.735818 0.000000 2.242671 8 6 0 2.548041 0.000000 1.503728 9 1 0 2.592084 0.000000 0.420514 10 1 0 4.685364 0.000000 1.713390 11 1 0 4.641222 0.000000 4.199923 12 1 0 2.445779 0.000000 5.384153 13 1 0 0.326512 0.000000 4.075807 14 1 0 -0.994050 0.000000 -0.129968 15 1 0 0.544574 0.894438 -0.274209 16 1 0 0.544574 -0.894438 -0.274209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417608 0.000000 3 C 2.389394 1.366925 0.000000 4 C 3.647918 2.343684 1.403030 0.000000 5 C 4.806798 3.628399 2.419119 1.390054 0.000000 6 C 5.051757 4.167614 2.803705 2.422730 1.399541 7 C 4.230583 3.700244 2.416948 2.785405 2.408038 8 C 2.833160 2.449690 1.399884 2.425323 2.794831 9 H 2.544352 2.741328 2.167542 3.414996 3.878833 10 H 4.881859 4.588905 3.397118 3.872472 3.396973 11 H 6.116976 5.253429 3.889804 3.407018 2.162730 12 H 5.757145 4.486427 3.400595 2.143427 1.086966 13 H 3.941330 2.525624 2.144356 1.085702 2.165597 14 H 1.091684 2.013030 3.266276 4.355838 5.628374 15 H 1.098347 2.089144 2.720567 4.024706 5.044940 16 H 1.098347 2.089144 2.720567 4.024706 5.044940 6 7 8 9 10 6 C 0.000000 7 C 1.392706 0.000000 8 C 2.429284 1.398875 0.000000 9 H 3.404663 2.151368 1.084109 0.000000 10 H 2.153578 1.087095 2.147581 2.460356 0.000000 11 H 1.086100 2.156523 3.413337 4.299174 2.486924 12 H 2.160074 3.396043 3.881772 4.965794 4.300028 13 H 3.415511 3.870886 3.398644 4.300463 4.957883 14 H 6.028047 5.291604 3.900689 3.628138 5.971073 15 H 5.111308 4.161580 2.823998 2.339862 4.679393 16 H 5.111308 4.161580 2.823998 2.339862 4.679393 11 12 13 14 15 11 H 0.000000 12 H 2.494469 0.000000 13 H 4.316495 2.490595 0.000000 14 H 7.106634 6.499073 4.408222 0.000000 15 H 6.131917 6.035864 4.446370 1.785550 0.000000 16 H 6.131917 6.035864 4.446370 1.785550 1.788876 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698781 2.209996 0.000000 2 8 0 0.325760 1.857255 0.000000 3 6 0 0.000000 0.529714 0.000000 4 6 0 -1.373438 0.243073 0.000000 5 6 0 -1.808296 -1.077210 0.000000 6 6 0 -0.886373 -2.130192 0.000000 7 6 0 0.475753 -1.839948 0.000000 8 6 0 0.929774 -0.516802 0.000000 9 1 0 1.995315 -0.317017 0.000000 10 1 0 1.204334 -2.646760 0.000000 11 1 0 -1.228869 -3.160877 0.000000 12 1 0 -2.874904 -1.286592 0.000000 13 1 0 -2.074669 1.071942 0.000000 14 1 0 1.728287 3.301281 0.000000 15 1 0 2.213607 1.834095 0.894438 16 1 0 2.213607 1.834095 -0.894438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357199 1.5601566 1.2002481 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10824 0.13253 Alpha virt. eigenvalues -- 0.14874 0.15681 0.16644 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30851 Alpha virt. eigenvalues -- 0.34389 0.36204 0.46885 0.50518 0.52364 Alpha virt. eigenvalues -- 0.52416 0.55499 0.55567 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61830 0.61897 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66933 0.68577 0.74538 0.76023 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84731 0.85267 0.85887 Alpha virt. eigenvalues -- 0.87021 0.91324 0.92227 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02787 1.04863 1.04968 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17742 1.20841 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42596 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46138 1.49601 1.51725 1.52865 1.68785 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87668 1.89769 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01798 2.07084 Alpha virt. eigenvalues -- 2.08886 2.10339 2.14162 2.15455 2.15732 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78763 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42688 4.05273 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44013 4.74296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892575 0.249650 -0.042998 0.004215 -0.000134 0.000006 2 O 0.249650 8.200649 0.278352 -0.054265 0.003058 0.000191 3 C -0.042998 0.278352 4.503957 0.541524 -0.012634 -0.039311 4 C 0.004215 -0.054265 0.541524 4.971483 0.541692 -0.037863 5 C -0.000134 0.003058 -0.012634 0.541692 4.848871 0.541785 6 C 0.000006 0.000191 -0.039311 -0.037863 0.541785 4.863856 7 C 0.000286 0.003833 0.001570 -0.037746 -0.026198 0.558136 8 C -0.006569 -0.061644 0.477709 -0.071509 -0.040209 -0.037159 9 H 0.006246 -0.008004 -0.046966 0.004664 0.000498 0.004497 10 H -0.000008 -0.000051 0.003191 0.000777 0.004703 -0.041634 11 H 0.000000 0.000002 0.000617 0.004611 -0.043589 0.360026 12 H 0.000003 -0.000060 0.004313 -0.041324 0.358733 -0.043868 13 H -0.000213 -0.000024 -0.037773 0.345302 -0.043552 0.005042 14 H 0.386166 -0.033723 0.003221 -0.000118 0.000003 0.000000 15 H 0.362429 -0.035671 -0.004349 0.000046 0.000000 -0.000007 16 H 0.362429 -0.035671 -0.004349 0.000046 0.000000 -0.000007 7 8 9 10 11 12 1 C 0.000286 -0.006569 0.006246 -0.000008 0.000000 0.000003 2 O 0.003833 -0.061644 -0.008004 -0.000051 0.000002 -0.000060 3 C 0.001570 0.477709 -0.046966 0.003191 0.000617 0.004313 4 C -0.037746 -0.071509 0.004664 0.000777 0.004611 -0.041324 5 C -0.026198 -0.040209 0.000498 0.004703 -0.043589 0.358733 6 C 0.558136 -0.037159 0.004497 -0.041634 0.360026 -0.043868 7 C 4.856422 0.503079 -0.040788 0.356617 -0.043164 0.005010 8 C 0.503079 5.095668 0.353736 -0.039958 0.005066 0.000507 9 H -0.040788 0.353736 0.599659 -0.005872 -0.000171 0.000015 10 H 0.356617 -0.039958 -0.005872 0.599908 -0.005585 -0.000202 11 H -0.043164 0.005066 -0.000171 -0.005585 0.603475 -0.005552 12 H 0.005010 0.000507 0.000015 -0.000202 -0.005552 0.599758 13 H -0.000001 0.007565 -0.000162 0.000015 -0.000154 -0.006499 14 H 0.000001 0.000261 -0.000096 0.000000 0.000000 0.000000 15 H -0.000154 0.004704 0.001785 0.000003 0.000000 0.000000 16 H -0.000154 0.004704 0.001785 0.000003 0.000000 0.000000 13 14 15 16 1 C -0.000213 0.386166 0.362429 0.362429 2 O -0.000024 -0.033723 -0.035671 -0.035671 3 C -0.037773 0.003221 -0.004349 -0.004349 4 C 0.345302 -0.000118 0.000046 0.000046 5 C -0.043552 0.000003 0.000000 0.000000 6 C 0.005042 0.000000 -0.000007 -0.000007 7 C -0.000001 0.000001 -0.000154 -0.000154 8 C 0.007565 0.000261 0.004704 0.004704 9 H -0.000162 -0.000096 0.001785 0.001785 10 H 0.000015 0.000000 0.000003 0.000003 11 H -0.000154 0.000000 0.000000 0.000000 12 H -0.006499 0.000000 0.000000 0.000000 13 H 0.594276 -0.000031 0.000030 0.000030 14 H -0.000031 0.539751 -0.032045 -0.032045 15 H 0.000030 -0.032045 0.602321 -0.050125 16 H 0.000030 -0.032045 -0.050125 0.602321 Mulliken charges: 1 1 C -0.214081 2 O -0.506620 3 C 0.373928 4 C -0.171534 5 C -0.133028 6 C -0.133689 7 C -0.136747 8 C -0.195952 9 H 0.129176 10 H 0.128095 11 H 0.124419 12 H 0.129167 13 H 0.136149 14 H 0.168652 15 H 0.151033 16 H 0.151033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256637 2 O -0.506620 3 C 0.373928 4 C -0.035385 5 C -0.003862 6 C -0.009270 7 C -0.008652 8 C -0.066776 Electronic spatial extent (au): = 980.9735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3047 Y= 0.1118 Z= 0.0000 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3852 YY= -43.4870 ZZ= -50.0067 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2411 YY= 1.1393 ZZ= -5.3804 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9792 YYY= 6.3281 ZZZ= 0.0000 XYY= 8.0395 XXY= 6.9234 XXZ= 0.0000 XZZ= 3.1824 YZZ= 6.6640 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.8936 YYYY= -701.5190 ZZZZ= -56.8952 XXXY= -119.8636 XXXZ= 0.0000 YYYX= -106.2284 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0199 XXZZ= -95.7421 YYZZ= -144.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.9650 N-N= 3.451977067489D+02 E-N=-1.496081302039D+03 KE= 3.434761140964D+02 Symmetry A' KE= 3.304675517494D+02 Symmetry A" KE= 1.300856234704D+01 B after Tr= -0.011166 0.000000 0.014966 Rot= 1.000000 0.000000 0.000490 0.000000 Ang= 0.06 deg. Final structure in terms of initial Z-matrix: C O,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 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.41760776 B2=1.36692544 B3=1.40303021 B4=1.39005363 B5=1.39954052 B6=1.39270587 B7=1.39988378 B8=1.08410887 B9=1.08709495 B10=1.08610011 B11=1.08696613 B12=1.08570209 B13=1.09168419 B14=1.09834713 B15=1.09834713 A1=118.195317 A2=115.57576096 A3=120.01879104 A4=120.56653745 A5=119.17446756 A6=119.83079453 A7=120.99999419 A8=120.0543666 A9=120.41507671 A10=120.09697866 A11=121.53827145 A12=105.95694379 A13=111.64326115 A14=111.64326115 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=-61.17742275 D13=61.17742275 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\01-Dec-201 6\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H8O anisole\\0,1\ C,0.0606295056,0.,0.1451008402\O,0.096760384,0.,1.562248086\C,1.317558 6722,0.,2.1771762913\C,1.2891774482,0.,3.5799194178\C,2.4784575722,0., 4.2995456332\C,3.7112352913,0.,3.6369954391\C,3.7335699232,0.,2.244468 6691\C,2.5457931805,0.,1.5055256396\H,2.5898352119,0.,0.4223117436\H,4 .6831156992,0.,1.7151877868\H,4.6389740579,0.,4.2017203454\H,2.4435302 271,0.,5.3859504599\H,0.3242635353,0.,4.077604232\H,-0.9962987793,0.,- 0.1281700383\H,0.5423252383,0.8944379176,-0.2724113736\H,0.5423252383, -0.8944379176,-0.2724113736\\Version=EM64L-G09RevD.01\State=1-A'\HF=-3 46.7713164\RMSD=2.876e-09\RMSF=2.300e-05\Dipole=0.0721394,0.,-0.510120 9\Quadrupole=-0.0562751,-4.0001879,4.056463,0.,1.5955576,0.\PG=CS [SG( C7H6O1),X(H2)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 5 minutes 7.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 1 10:22:49 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/44635/Gau-8553.chk" ------------- C7H8O anisole ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0628777993,0.,0.1433032277 O,0,0.0990086777,0.,1.5604504735 C,0,1.3198069659,0.,2.1753786789 C,0,1.2914257419,0.,3.5781218054 C,0,2.4807058658,0.,4.2977480208 C,0,3.713483585,0.,3.6351978267 C,0,3.7358182169,0.,2.2426710567 C,0,2.5480414742,0.,1.5037280272 H,0,2.5920835056,0.,0.4205141312 H,0,4.6853639929,0.,1.7133901744 H,0,4.6412223516,0.,4.199922733 H,0,2.4457785208,0.,5.3841528475 H,0,0.326511829,0.,4.0758066196 H,0,-0.9940504856,0.,-0.1299676507 H,0,0.544573532,0.8944379176,-0.274208986 H,0,0.544573532,-0.8944379176,-0.274208986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3669 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3999 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3901 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0857 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.087 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3927 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3989 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 105.9569 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.6433 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.6433 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.2353 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.2353 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.0461 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1953 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.5758 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.5934 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.8308 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0188 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 118.4429 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 121.5383 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.5665 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.3365 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.097 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1745 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.4151 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.4105 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.9678 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0544 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.9778 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.4416 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.0 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.5584 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -61.1774 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.1774 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,9) 0.0 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 0.062878 0.000000 0.143303 2 8 0 0.099009 0.000000 1.560450 3 6 0 1.319807 0.000000 2.175379 4 6 0 1.291426 0.000000 3.578122 5 6 0 2.480706 0.000000 4.297748 6 6 0 3.713484 0.000000 3.635198 7 6 0 3.735818 0.000000 2.242671 8 6 0 2.548041 0.000000 1.503728 9 1 0 2.592084 0.000000 0.420514 10 1 0 4.685364 0.000000 1.713390 11 1 0 4.641222 0.000000 4.199923 12 1 0 2.445779 0.000000 5.384153 13 1 0 0.326512 0.000000 4.075807 14 1 0 -0.994050 0.000000 -0.129968 15 1 0 0.544574 0.894438 -0.274209 16 1 0 0.544574 -0.894438 -0.274209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417608 0.000000 3 C 2.389394 1.366925 0.000000 4 C 3.647918 2.343684 1.403030 0.000000 5 C 4.806798 3.628399 2.419119 1.390054 0.000000 6 C 5.051757 4.167614 2.803705 2.422730 1.399541 7 C 4.230583 3.700244 2.416948 2.785405 2.408038 8 C 2.833160 2.449690 1.399884 2.425323 2.794831 9 H 2.544352 2.741328 2.167542 3.414996 3.878833 10 H 4.881859 4.588905 3.397118 3.872472 3.396973 11 H 6.116976 5.253429 3.889804 3.407018 2.162730 12 H 5.757145 4.486427 3.400595 2.143427 1.086966 13 H 3.941330 2.525624 2.144356 1.085702 2.165597 14 H 1.091684 2.013030 3.266276 4.355838 5.628374 15 H 1.098347 2.089144 2.720567 4.024706 5.044940 16 H 1.098347 2.089144 2.720567 4.024706 5.044940 6 7 8 9 10 6 C 0.000000 7 C 1.392706 0.000000 8 C 2.429284 1.398875 0.000000 9 H 3.404663 2.151368 1.084109 0.000000 10 H 2.153578 1.087095 2.147581 2.460356 0.000000 11 H 1.086100 2.156523 3.413337 4.299174 2.486924 12 H 2.160074 3.396043 3.881772 4.965794 4.300028 13 H 3.415511 3.870886 3.398644 4.300463 4.957883 14 H 6.028047 5.291604 3.900689 3.628138 5.971073 15 H 5.111308 4.161580 2.823998 2.339862 4.679393 16 H 5.111308 4.161580 2.823998 2.339862 4.679393 11 12 13 14 15 11 H 0.000000 12 H 2.494469 0.000000 13 H 4.316495 2.490595 0.000000 14 H 7.106634 6.499073 4.408222 0.000000 15 H 6.131917 6.035864 4.446370 1.785550 0.000000 16 H 6.131917 6.035864 4.446370 1.785550 1.788876 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698781 2.209996 0.000000 2 8 0 0.325760 1.857255 0.000000 3 6 0 0.000000 0.529714 0.000000 4 6 0 -1.373438 0.243073 0.000000 5 6 0 -1.808296 -1.077210 0.000000 6 6 0 -0.886373 -2.130192 0.000000 7 6 0 0.475753 -1.839948 0.000000 8 6 0 0.929774 -0.516802 0.000000 9 1 0 1.995315 -0.317017 0.000000 10 1 0 1.204334 -2.646760 0.000000 11 1 0 -1.228869 -3.160877 0.000000 12 1 0 -2.874904 -1.286592 0.000000 13 1 0 -2.074669 1.071942 0.000000 14 1 0 1.728287 3.301281 0.000000 15 1 0 2.213607 1.834095 0.894438 16 1 0 2.213607 1.834095 -0.894438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357199 1.5601566 1.2002481 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1977067489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.82D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/44635/Gau-8553.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771316426 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=66541998. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 6.46D-15 2.08D-09 XBig12= 1.10D+02 6.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.46D-15 2.08D-09 XBig12= 2.19D+01 8.80D-01. 48 vectors produced by pass 2 Test12= 6.46D-15 2.08D-09 XBig12= 1.90D-01 8.18D-02. 48 vectors produced by pass 3 Test12= 6.46D-15 2.08D-09 XBig12= 4.23D-04 2.84D-03. 48 vectors produced by pass 4 Test12= 6.46D-15 2.08D-09 XBig12= 4.19D-07 8.35D-05. 28 vectors produced by pass 5 Test12= 6.46D-15 2.08D-09 XBig12= 2.85D-10 1.85D-06. 3 vectors produced by pass 6 Test12= 6.46D-15 2.08D-09 XBig12= 1.60D-13 4.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 271 with 48 vectors. Isotropic polarizability for W= 0.000000 71.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10824 0.13253 Alpha virt. eigenvalues -- 0.14874 0.15681 0.16644 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30851 Alpha virt. eigenvalues -- 0.34389 0.36204 0.46885 0.50518 0.52364 Alpha virt. eigenvalues -- 0.52416 0.55499 0.55567 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61830 0.61897 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66933 0.68577 0.74538 0.76023 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84731 0.85267 0.85887 Alpha virt. eigenvalues -- 0.87021 0.91324 0.92227 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02787 1.04863 1.04968 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17742 1.20841 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42596 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46138 1.49601 1.51725 1.52865 1.68785 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87668 1.89769 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01798 2.07084 Alpha virt. eigenvalues -- 2.08886 2.10339 2.14162 2.15455 2.15732 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78763 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42688 4.05273 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44013 4.74296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892576 0.249650 -0.042998 0.004215 -0.000134 0.000006 2 O 0.249650 8.200649 0.278352 -0.054265 0.003058 0.000191 3 C -0.042998 0.278352 4.503957 0.541524 -0.012634 -0.039311 4 C 0.004215 -0.054265 0.541524 4.971482 0.541692 -0.037863 5 C -0.000134 0.003058 -0.012634 0.541692 4.848871 0.541785 6 C 0.000006 0.000191 -0.039311 -0.037863 0.541785 4.863856 7 C 0.000286 0.003833 0.001570 -0.037746 -0.026198 0.558136 8 C -0.006569 -0.061644 0.477709 -0.071509 -0.040209 -0.037159 9 H 0.006246 -0.008004 -0.046966 0.004664 0.000498 0.004497 10 H -0.000008 -0.000051 0.003191 0.000777 0.004703 -0.041634 11 H 0.000000 0.000002 0.000617 0.004611 -0.043589 0.360026 12 H 0.000003 -0.000060 0.004313 -0.041324 0.358733 -0.043868 13 H -0.000213 -0.000024 -0.037773 0.345302 -0.043552 0.005042 14 H 0.386166 -0.033723 0.003221 -0.000118 0.000003 0.000000 15 H 0.362429 -0.035671 -0.004349 0.000046 0.000000 -0.000007 16 H 0.362429 -0.035671 -0.004349 0.000046 0.000000 -0.000007 7 8 9 10 11 12 1 C 0.000286 -0.006569 0.006246 -0.000008 0.000000 0.000003 2 O 0.003833 -0.061644 -0.008004 -0.000051 0.000002 -0.000060 3 C 0.001570 0.477709 -0.046966 0.003191 0.000617 0.004313 4 C -0.037746 -0.071509 0.004664 0.000777 0.004611 -0.041324 5 C -0.026198 -0.040209 0.000498 0.004703 -0.043589 0.358733 6 C 0.558136 -0.037159 0.004497 -0.041634 0.360026 -0.043868 7 C 4.856421 0.503079 -0.040788 0.356617 -0.043164 0.005010 8 C 0.503079 5.095668 0.353736 -0.039958 0.005066 0.000507 9 H -0.040788 0.353736 0.599659 -0.005872 -0.000171 0.000015 10 H 0.356617 -0.039958 -0.005872 0.599908 -0.005585 -0.000202 11 H -0.043164 0.005066 -0.000171 -0.005585 0.603475 -0.005552 12 H 0.005010 0.000507 0.000015 -0.000202 -0.005552 0.599758 13 H -0.000001 0.007565 -0.000162 0.000015 -0.000154 -0.006499 14 H 0.000001 0.000261 -0.000096 0.000000 0.000000 0.000000 15 H -0.000154 0.004704 0.001785 0.000003 0.000000 0.000000 16 H -0.000154 0.004704 0.001785 0.000003 0.000000 0.000000 13 14 15 16 1 C -0.000213 0.386166 0.362429 0.362429 2 O -0.000024 -0.033723 -0.035671 -0.035671 3 C -0.037773 0.003221 -0.004349 -0.004349 4 C 0.345302 -0.000118 0.000046 0.000046 5 C -0.043552 0.000003 0.000000 0.000000 6 C 0.005042 0.000000 -0.000007 -0.000007 7 C -0.000001 0.000001 -0.000154 -0.000154 8 C 0.007565 0.000261 0.004704 0.004704 9 H -0.000162 -0.000096 0.001785 0.001785 10 H 0.000015 0.000000 0.000003 0.000003 11 H -0.000154 0.000000 0.000000 0.000000 12 H -0.006499 0.000000 0.000000 0.000000 13 H 0.594276 -0.000031 0.000030 0.000030 14 H -0.000031 0.539751 -0.032045 -0.032045 15 H 0.000030 -0.032045 0.602320 -0.050125 16 H 0.000030 -0.032045 -0.050125 0.602320 Mulliken charges: 1 1 C -0.214081 2 O -0.506620 3 C 0.373927 4 C -0.171533 5 C -0.133029 6 C -0.133689 7 C -0.136746 8 C -0.195952 9 H 0.129176 10 H 0.128094 11 H 0.124419 12 H 0.129167 13 H 0.136149 14 H 0.168652 15 H 0.151033 16 H 0.151033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256637 2 O -0.506620 3 C 0.373927 4 C -0.035384 5 C -0.003862 6 C -0.009270 7 C -0.008652 8 C -0.066776 APT charges: 1 1 C 0.549157 2 O -0.861931 3 C 0.592740 4 C -0.142212 5 C 0.076262 6 C -0.125539 7 C 0.072820 8 C -0.163883 9 H 0.035374 10 H 0.011373 11 H 0.015553 12 H 0.012918 13 H 0.039156 14 H -0.013468 15 H -0.049160 16 H -0.049160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.437368 2 O -0.861931 3 C 0.592740 4 C -0.103056 5 C 0.089181 6 C -0.109986 7 C 0.084193 8 C -0.128509 Electronic spatial extent (au): = 980.9735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3047 Y= 0.1118 Z= 0.0000 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3852 YY= -43.4870 ZZ= -50.0067 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2411 YY= 1.1393 ZZ= -5.3804 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9792 YYY= 6.3281 ZZZ= 0.0000 XYY= 8.0395 XXY= 6.9234 XXZ= 0.0000 XZZ= 3.1824 YZZ= 6.6640 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.8936 YYYY= -701.5190 ZZZZ= -56.8952 XXXY= -119.8636 XXXZ= 0.0000 YYYX= -106.2283 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0199 XXZZ= -95.7421 YYZZ= -144.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.9650 N-N= 3.451977067489D+02 E-N=-1.496081301494D+03 KE= 3.434761139274D+02 Symmetry A' KE= 3.304675515270D+02 Symmetry A" KE= 1.300856240043D+01 Exact polarizability: 86.565 9.991 95.408 0.000 0.000 32.947 Approx polarizability: 137.901 6.227 149.697 0.000 0.000 47.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0006 -0.0005 5.0124 7.2672 7.9450 Low frequencies --- 93.3245 213.8233 259.6880 Diagonal vibrational polarizability: 3.3578853 7.4032807 18.2087580 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 -- 93.3238 213.8233 259.6879 Red. masses -- 3.1513 1.8110 3.0455 Frc consts -- 0.0162 0.0488 0.1210 IR Inten -- 4.4455 0.3493 2.3842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.00 0.00 0.00 -0.08 0.29 0.00 2 8 0.00 0.00 -0.20 0.00 0.00 0.13 0.02 -0.06 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.12 -0.08 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.11 0.00 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.02 -0.02 0.05 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.13 -0.10 -0.02 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.08 -0.12 0.00 8 6 0.00 0.00 -0.16 0.00 0.00 -0.10 0.06 -0.14 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 -0.16 0.08 -0.21 0.00 10 1 0.00 0.00 -0.06 0.00 0.00 0.07 -0.15 -0.18 0.00 11 1 0.00 0.00 0.21 0.00 0.00 0.27 -0.17 0.01 0.00 12 1 0.00 0.00 0.24 0.00 0.00 -0.02 -0.04 0.15 0.00 13 1 0.00 0.00 0.02 0.00 0.00 -0.19 0.19 0.07 0.00 14 1 0.00 0.00 0.39 0.00 0.00 0.48 -0.38 0.30 0.00 15 1 -0.29 -0.10 0.39 0.20 -0.40 -0.29 0.03 0.44 0.00 16 1 0.29 0.10 0.39 -0.20 0.40 -0.29 0.03 0.44 0.00 4 5 6 A" A" A' Frequencies -- 280.2110 425.2871 448.2271 Red. masses -- 1.6112 3.1183 4.6790 Frc consts -- 0.0745 0.3323 0.5539 IR Inten -- 0.6490 0.0049 0.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.25 0.20 0.00 2 8 0.00 0.00 0.13 0.00 0.00 0.00 0.20 0.09 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.01 -0.11 0.11 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.22 -0.12 -0.09 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.22 -0.01 -0.19 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.01 -0.02 -0.19 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.21 -0.06 -0.02 0.00 8 6 0.00 0.00 -0.10 0.00 0.00 -0.23 -0.21 0.03 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.44 -0.21 0.06 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.45 0.06 0.09 0.00 11 1 0.00 0.00 0.22 0.00 0.00 0.03 0.04 -0.22 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.46 -0.01 -0.21 0.00 13 1 0.00 0.00 -0.14 0.00 0.00 0.42 -0.31 -0.24 0.00 14 1 0.00 0.00 -0.57 0.00 0.00 -0.08 0.09 0.21 0.00 15 1 -0.05 0.46 0.24 -0.02 0.05 0.04 0.29 0.28 0.00 16 1 0.05 -0.46 0.24 0.02 -0.05 0.04 0.29 0.28 0.00 7 8 9 A" A' A' Frequencies -- 522.1469 560.9328 629.7944 Red. masses -- 2.8798 5.0374 6.4193 Frc consts -- 0.4626 0.9339 1.5002 IR Inten -- 4.1443 5.8749 0.3674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.05 0.00 -0.05 0.00 0.00 2 8 0.00 0.00 -0.09 -0.14 0.32 0.00 -0.03 0.03 0.00 3 6 0.00 0.00 0.29 0.14 0.16 0.00 -0.12 0.05 0.00 4 6 0.00 0.00 0.01 0.23 -0.08 0.00 -0.09 0.29 0.00 5 6 0.00 0.00 -0.13 0.10 -0.05 0.00 0.32 0.17 0.00 6 6 0.00 0.00 0.19 -0.11 -0.20 0.00 0.12 -0.05 0.00 7 6 0.00 0.00 -0.14 -0.14 -0.07 0.00 0.14 -0.33 0.00 8 6 0.00 0.00 0.02 0.00 -0.04 0.00 -0.26 -0.17 0.00 9 1 0.00 0.00 -0.36 0.05 -0.33 0.00 -0.28 -0.01 0.00 10 1 0.00 0.00 -0.51 -0.08 -0.02 0.00 0.25 -0.23 0.00 11 1 0.00 0.00 0.20 -0.15 -0.19 0.00 -0.30 0.09 0.00 12 1 0.00 0.00 -0.50 0.05 0.19 0.00 0.35 0.04 0.00 13 1 0.00 0.00 -0.38 0.16 -0.14 0.00 -0.21 0.18 0.00 14 1 0.00 0.00 0.03 0.42 -0.06 0.00 -0.01 0.00 0.00 15 1 -0.05 -0.03 0.00 -0.20 -0.28 -0.01 -0.06 -0.02 0.00 16 1 0.05 0.03 0.00 -0.20 -0.28 0.01 -0.06 -0.02 0.00 10 11 12 A" A" A' Frequencies -- 703.1477 767.8467 803.2264 Red. masses -- 2.3474 1.5905 5.1996 Frc consts -- 0.6838 0.5525 1.9765 IR Inten -- 10.8119 56.3804 14.3022 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 -0.13 -0.07 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.08 -0.24 0.00 3 6 0.00 0.00 0.15 0.00 0.00 -0.17 0.02 0.06 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.06 0.18 0.03 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.02 0.26 0.04 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.05 -0.18 0.00 7 6 0.00 0.00 0.17 0.00 0.00 0.03 -0.18 0.22 0.00 8 6 0.00 0.00 -0.10 0.00 0.00 0.07 -0.17 0.15 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 -0.19 -0.16 0.07 0.00 10 1 0.00 0.00 -0.06 0.00 0.00 -0.52 0.07 0.45 0.00 11 1 0.00 0.00 -0.52 0.00 0.00 -0.66 -0.03 -0.18 0.00 12 1 0.00 0.00 -0.05 0.00 0.00 -0.45 0.20 0.34 0.00 13 1 0.00 0.00 -0.52 0.00 0.00 -0.10 0.09 -0.06 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.43 -0.06 0.00 15 1 -0.02 0.01 0.01 0.01 0.01 0.01 -0.02 0.08 0.01 16 1 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.08 -0.01 13 14 15 A" A" A" Frequencies -- 831.5325 893.0135 956.0922 Red. masses -- 1.2472 1.4565 1.3199 Frc consts -- 0.5081 0.6843 0.7109 IR Inten -- 0.0050 7.6311 0.0385 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 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.01 4 6 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 -0.08 5 6 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.08 6 6 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.03 7 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.11 8 6 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.06 9 1 0.00 0.00 0.63 0.00 0.00 0.53 0.00 0.00 -0.34 10 1 0.00 0.00 0.34 0.00 0.00 -0.17 0.00 0.00 0.65 11 1 0.00 0.00 -0.11 0.00 0.00 -0.56 0.00 0.00 -0.18 12 1 0.00 0.00 -0.42 0.00 0.00 0.12 0.00 0.00 -0.47 13 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.42 14 1 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A" A' A' Frequencies -- 982.3555 1013.2748 1051.6442 Red. masses -- 1.2256 5.7457 2.5267 Frc consts -- 0.6969 3.4758 1.6464 IR Inten -- 0.3161 0.6666 2.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.00 0.08 0.03 0.00 2 8 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.00 4 6 0.00 0.00 -0.04 0.29 -0.26 0.00 -0.05 -0.06 0.00 5 6 0.00 0.00 0.09 -0.08 0.00 0.00 0.21 -0.02 0.00 6 6 0.00 0.00 -0.08 0.10 0.32 0.00 0.03 0.17 0.00 7 6 0.00 0.00 0.06 0.07 -0.05 0.00 -0.16 0.09 0.00 8 6 0.00 0.00 -0.02 -0.39 -0.04 0.00 0.03 -0.07 0.00 9 1 0.00 0.00 0.19 -0.43 0.14 0.00 0.08 -0.35 0.00 10 1 0.00 0.00 -0.44 0.11 0.01 0.00 -0.46 -0.16 0.00 11 1 0.00 0.00 0.51 0.09 0.33 0.00 -0.03 0.20 0.00 12 1 0.00 0.00 -0.61 -0.08 0.09 0.00 0.29 -0.33 0.00 13 1 0.00 0.00 0.34 0.43 -0.16 0.00 -0.37 -0.34 0.00 14 1 0.00 0.00 0.01 -0.02 0.00 0.00 0.08 0.03 0.00 15 1 0.00 0.00 0.00 0.04 0.03 0.00 0.05 0.01 0.00 16 1 0.00 0.00 0.00 0.04 0.03 0.00 0.05 0.01 0.00 19 20 21 A' A' A" Frequencies -- 1083.0389 1113.7858 1185.3928 Red. masses -- 4.1462 1.5355 1.2708 Frc consts -- 2.8655 1.1223 1.0521 IR Inten -- 49.7045 8.8962 0.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.07 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.14 2 8 -0.29 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.06 3 6 -0.08 -0.16 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.00 5 6 0.04 0.08 0.00 0.04 0.03 0.00 0.00 0.00 0.00 6 6 -0.05 -0.10 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 7 6 0.03 0.03 0.00 0.06 -0.08 0.00 0.00 0.00 0.00 8 6 0.02 0.06 0.00 0.07 0.09 0.00 0.00 0.00 0.00 9 1 -0.05 0.40 0.00 0.01 0.44 0.00 0.00 0.00 0.02 10 1 0.20 0.17 0.00 -0.08 -0.21 0.00 0.00 0.00 0.00 11 1 -0.19 -0.06 0.00 -0.52 0.17 0.00 0.00 0.00 0.00 12 1 -0.02 0.42 0.00 -0.01 0.29 0.00 0.00 0.00 0.00 13 1 0.30 0.21 0.00 -0.36 -0.42 0.00 0.00 0.00 0.01 14 1 0.19 0.06 0.00 -0.12 -0.03 0.00 0.00 0.00 0.27 15 1 0.25 0.08 0.02 0.02 0.05 0.01 -0.64 -0.12 0.18 16 1 0.25 0.08 -0.02 0.02 0.05 -0.01 0.64 0.12 0.18 22 23 24 A' A' A' Frequencies -- 1189.2015 1207.4713 1218.3614 Red. masses -- 1.1015 1.1430 1.3955 Frc consts -- 0.9178 0.9818 1.2205 IR Inten -- 2.4293 11.6328 6.7918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.03 0.00 0.06 -0.13 0.00 2 8 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.05 0.04 0.00 3 6 0.00 0.01 0.00 0.02 0.01 0.00 0.00 0.08 0.00 4 6 -0.01 -0.01 0.00 -0.03 -0.03 0.00 0.01 0.02 0.00 5 6 -0.02 0.06 0.00 -0.02 0.03 0.00 -0.02 -0.01 0.00 6 6 0.06 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 7 6 -0.02 -0.02 0.00 0.05 0.04 0.00 0.02 -0.01 0.00 8 6 -0.01 -0.01 0.00 0.00 -0.06 0.00 0.02 -0.02 0.00 9 1 -0.01 0.02 0.00 0.08 -0.51 0.00 0.07 -0.29 0.00 10 1 -0.23 -0.21 0.00 0.49 0.43 0.00 0.03 -0.01 0.00 11 1 0.62 -0.20 0.00 -0.17 0.06 0.00 0.06 -0.02 0.00 12 1 -0.12 0.58 0.00 -0.07 0.27 0.00 -0.02 -0.02 0.00 13 1 -0.26 -0.22 0.00 -0.31 -0.27 0.00 -0.03 -0.01 0.00 14 1 0.02 0.01 0.00 0.09 0.03 0.00 -0.72 -0.11 0.00 15 1 -0.01 -0.01 0.00 -0.04 -0.06 -0.01 0.24 0.33 0.08 16 1 -0.01 -0.01 0.00 -0.04 -0.06 0.01 0.24 0.33 -0.08 25 26 27 A' A' A' Frequencies -- 1296.5565 1351.1216 1374.2819 Red. masses -- 4.4179 1.9020 2.7241 Frc consts -- 4.3757 2.0457 3.0312 IR Inten -- 222.1214 18.6550 19.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 0.00 -0.01 -0.04 0.00 -0.02 -0.02 0.00 2 8 -0.13 -0.23 0.00 -0.01 0.06 0.00 0.04 0.05 0.00 3 6 0.20 0.29 0.00 0.18 -0.11 0.00 0.06 -0.08 0.00 4 6 0.00 0.03 0.00 -0.04 0.00 0.00 -0.16 -0.16 0.00 5 6 -0.11 0.03 0.00 -0.03 0.11 0.00 0.01 0.10 0.00 6 6 0.06 -0.02 0.00 0.03 -0.01 0.00 0.20 -0.05 0.00 7 6 -0.01 -0.14 0.00 -0.10 -0.05 0.00 -0.09 -0.06 0.00 8 6 -0.04 0.16 0.00 -0.03 0.01 0.00 -0.03 0.17 0.00 9 1 0.05 -0.23 0.00 -0.13 0.50 0.00 0.09 -0.48 0.00 10 1 -0.15 -0.28 0.00 0.32 0.34 0.00 -0.11 -0.08 0.00 11 1 -0.07 0.02 0.00 0.15 -0.05 0.00 -0.42 0.16 0.00 12 1 -0.01 -0.55 0.00 0.07 -0.41 0.00 -0.03 0.33 0.00 13 1 -0.20 -0.12 0.00 -0.35 -0.27 0.00 0.39 0.31 0.00 14 1 0.06 0.07 0.00 -0.07 -0.04 0.00 -0.10 -0.02 0.00 15 1 -0.17 -0.26 -0.01 0.07 0.11 0.03 0.03 0.04 0.00 16 1 -0.17 -0.26 0.01 0.07 0.11 -0.03 0.03 0.04 0.00 28 29 30 A' A' A" Frequencies -- 1497.8986 1506.1947 1521.2232 Red. masses -- 1.2883 1.9943 1.0480 Frc consts -- 1.7030 2.6657 1.4289 IR Inten -- 13.5110 6.2257 5.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.00 0.06 0.00 0.00 0.00 0.00 -0.06 2 8 0.03 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 3 6 -0.04 0.01 0.00 0.13 -0.03 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 5 6 0.04 0.02 0.00 -0.04 -0.12 0.00 0.00 0.00 0.00 6 6 -0.04 0.03 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 7 6 -0.04 -0.04 0.00 0.02 0.13 0.00 0.00 0.00 0.00 8 6 0.04 -0.02 0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 9 1 0.02 0.13 0.00 -0.14 0.27 0.00 0.00 0.00 -0.03 10 1 0.18 0.16 0.00 -0.28 -0.13 0.00 0.00 0.00 0.00 11 1 0.19 -0.04 0.00 -0.52 0.17 0.00 0.00 0.00 0.00 12 1 0.05 0.01 0.00 -0.14 0.32 0.00 0.00 0.00 0.00 13 1 0.15 0.10 0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 14 1 -0.58 0.05 0.00 -0.26 0.00 0.00 0.00 0.00 0.72 15 1 -0.38 -0.30 0.11 -0.27 -0.05 0.15 0.16 0.45 0.07 16 1 -0.38 -0.30 -0.11 -0.27 -0.05 -0.15 -0.16 -0.45 0.07 31 32 33 A' A' A' Frequencies -- 1535.0053 1551.8280 1645.3274 Red. masses -- 1.0918 2.1088 5.8684 Frc consts -- 1.5157 2.9921 9.3600 IR Inten -- 45.1861 59.8963 17.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.04 0.00 0.00 0.01 -0.01 0.00 2 8 0.00 -0.02 0.00 0.03 0.04 0.00 -0.02 0.03 0.00 3 6 0.00 0.03 0.00 -0.07 -0.14 0.00 0.29 -0.17 0.00 4 6 -0.02 -0.02 0.00 0.10 0.01 0.00 -0.16 0.05 0.00 5 6 0.02 -0.01 0.00 -0.06 0.14 0.00 0.16 -0.21 0.00 6 6 -0.01 0.02 0.00 -0.03 -0.09 0.00 -0.32 0.13 0.00 7 6 -0.02 -0.02 0.00 0.11 0.06 0.00 0.19 -0.04 0.00 8 6 0.02 0.00 0.00 -0.05 0.08 0.00 -0.16 0.22 0.00 9 1 0.01 0.02 0.00 0.03 -0.41 0.00 -0.05 -0.41 0.00 10 1 0.07 0.06 0.00 -0.27 -0.29 0.00 0.00 -0.23 0.00 11 1 0.07 0.00 0.00 -0.03 -0.11 0.00 0.42 -0.11 0.00 12 1 0.01 0.04 0.00 0.05 -0.44 0.00 0.07 0.30 0.00 13 1 0.07 0.06 0.00 -0.22 -0.28 0.00 -0.02 0.19 0.00 14 1 0.37 -0.04 0.00 -0.13 0.01 0.00 -0.09 -0.01 0.00 15 1 -0.34 0.40 0.37 -0.28 0.01 0.18 -0.02 -0.01 0.02 16 1 -0.34 0.40 -0.37 -0.28 0.01 -0.18 -0.02 -0.01 -0.02 34 35 36 A' A' A" Frequencies -- 1666.4511 3023.7702 3081.4959 Red. masses -- 5.5660 1.0349 1.1066 Frc consts -- 9.1071 5.5750 6.1911 IR Inten -- 68.8623 52.3682 46.3139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.09 2 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.21 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.06 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 0.27 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 10 1 -0.29 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 -0.02 0.00 0.00 0.29 0.00 0.00 0.00 0.02 15 1 0.11 0.04 -0.06 0.30 -0.23 0.56 -0.32 0.26 -0.57 16 1 0.11 0.04 0.06 0.30 -0.23 -0.56 0.32 -0.26 -0.57 37 38 39 A' A' A' Frequencies -- 3155.8281 3182.9681 3190.6434 Red. masses -- 1.0995 1.0851 1.0893 Frc consts -- 6.4517 6.4771 6.5339 IR Inten -- 27.1211 1.9154 16.2338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.06 -0.01 0.00 6 6 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 0.04 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 -0.03 -0.01 0.00 0.14 0.02 0.00 -0.14 -0.02 0.00 10 1 0.01 -0.01 0.00 -0.43 0.48 0.00 0.42 -0.47 0.00 11 1 0.00 0.00 0.00 -0.16 -0.49 0.00 -0.02 -0.04 0.00 12 1 0.00 0.00 0.00 0.50 0.10 0.00 0.70 0.14 0.00 13 1 0.00 0.00 0.00 -0.10 0.12 0.00 -0.16 0.18 0.00 14 1 -0.01 -0.96 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 0.08 -0.05 0.16 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.08 -0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 40 41 42 A' A' A' Frequencies -- 3207.4161 3216.1507 3225.3650 Red. masses -- 1.0931 1.0952 1.0921 Frc consts -- 6.6254 6.6742 6.6941 IR Inten -- 30.4897 11.6865 8.7468 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 0.00 -0.05 0.06 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 6 6 -0.02 -0.07 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 7 6 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 8 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.02 0.00 9 1 0.19 0.03 0.00 0.13 0.03 0.00 0.93 0.18 0.00 10 1 -0.21 0.23 0.00 -0.07 0.07 0.00 0.17 -0.19 0.00 11 1 0.25 0.74 0.00 0.10 0.30 0.00 -0.04 -0.12 0.00 12 1 0.20 0.03 0.00 0.41 0.08 0.00 -0.07 -0.01 0.00 13 1 -0.31 0.35 0.00 0.54 -0.63 0.00 -0.02 0.03 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 358.387921156.769251503.64007 X 0.49343 0.86979 0.00000 Y 0.86979 -0.49343 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24168 0.07488 0.05760 Rotational constants (GHZ): 5.03572 1.56016 1.20025 Zero-point vibrational energy 350878.7 (Joules/Mol) 83.86203 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.27 307.64 373.63 403.16 611.89 (Kelvin) 644.90 751.25 807.06 906.13 1011.67 1104.76 1155.66 1196.39 1284.85 1375.60 1413.39 1457.87 1513.08 1558.25 1602.49 1705.51 1710.99 1737.28 1752.95 1865.45 1943.96 1977.28 2155.14 2167.08 2188.70 2208.53 2232.73 2367.26 2397.65 4350.53 4433.58 4540.53 4579.58 4590.62 4614.75 4627.32 4640.58 Zero-point correction= 0.133643 (Hartree/Particle) Thermal correction to Energy= 0.140491 Thermal correction to Enthalpy= 0.141435 Thermal correction to Gibbs Free Energy= 0.102595 Sum of electronic and zero-point Energies= -346.637674 Sum of electronic and thermal Energies= -346.630825 Sum of electronic and thermal Enthalpies= -346.629881 Sum of electronic and thermal Free Energies= -346.668721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.159 26.261 81.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.924 Vibrational 86.382 20.299 13.872 Vibration 1 0.602 1.954 3.589 Vibration 2 0.644 1.820 2.011 Vibration 3 0.668 1.746 1.664 Vibration 4 0.680 1.710 1.532 Vibration 5 0.787 1.415 0.874 Vibration 6 0.807 1.365 0.801 Vibration 7 0.877 1.201 0.605 Vibration 8 0.917 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.644953D-47 -47.190472 -108.660077 Total V=0 0.190876D+15 14.280752 32.882646 Vib (Bot) 0.516859D-60 -60.286628 -138.815090 Vib (Bot) 1 0.220184D+01 0.342785 0.789292 Vib (Bot) 2 0.927446D+00 -0.032711 -0.075321 Vib (Bot) 3 0.748058D+00 -0.126065 -0.290275 Vib (Bot) 4 0.686056D+00 -0.163641 -0.376796 Vib (Bot) 5 0.411199D+00 -0.385948 -0.888679 Vib (Bot) 6 0.383140D+00 -0.416642 -0.959354 Vib (Bot) 7 0.308526D+00 -0.510708 -1.175949 Vib (Bot) 8 0.276827D+00 -0.557792 -1.284363 Vib (V=0) 0.152966D+02 1.184595 2.727632 Vib (V=0) 1 0.275790D+01 0.440578 1.014468 Vib (V=0) 2 0.155364D+01 0.191350 0.440600 Vib (V=0) 3 0.139977D+01 0.146057 0.336310 Vib (V=0) 4 0.134892D+01 0.129988 0.299308 Vib (V=0) 5 0.114737D+01 0.059702 0.137470 Vib (V=0) 6 0.112992D+01 0.053047 0.122145 Vib (V=0) 7 0.108753D+01 0.036440 0.083907 Vib (V=0) 8 0.107152D+01 0.030000 0.069077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603120 Rotational 0.282630D+06 5.451218 12.551894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008496 0.000000000 -0.000004381 2 8 -0.000033355 0.000000000 -0.000014555 3 6 0.000104285 0.000000000 -0.000031450 4 6 -0.000018765 0.000000000 0.000023966 5 6 -0.000003748 0.000000000 0.000005039 6 6 -0.000000322 0.000000000 -0.000049786 7 6 0.000018785 0.000000000 0.000047215 8 6 -0.000064544 0.000000000 -0.000008735 9 1 0.000006694 0.000000000 0.000006171 10 1 -0.000014817 0.000000000 -0.000010932 11 1 -0.000009068 0.000000000 0.000017078 12 1 0.000025380 0.000000000 0.000000224 13 1 0.000009960 0.000000000 -0.000004994 14 1 -0.000005396 0.000000000 0.000012822 15 1 -0.000003296 0.000000228 0.000006159 16 1 -0.000003296 -0.000000228 0.000006159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104285 RMS 0.000023006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048709 RMS 0.000013032 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 --- 0.00407 0.01416 0.01696 0.01751 0.01886 Eigenvalues --- 0.02217 0.02311 0.02536 0.02801 0.02869 Eigenvalues --- 0.03213 0.09068 0.09151 0.10888 0.11335 Eigenvalues --- 0.11725 0.12466 0.12814 0.13540 0.18087 Eigenvalues --- 0.18770 0.19064 0.19283 0.19809 0.22137 Eigenvalues --- 0.27971 0.32884 0.32889 0.33557 0.34797 Eigenvalues --- 0.35745 0.35846 0.36185 0.36452 0.36769 Eigenvalues --- 0.38028 0.39964 0.41996 0.46625 0.47697 Eigenvalues --- 0.50357 0.53972 Angle between quadratic step and forces= 30.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013367 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67889 -0.00001 0.00000 -0.00002 -0.00002 2.67887 R2 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R3 2.07558 0.00000 0.00000 0.00000 0.00000 2.07557 R4 2.07558 0.00000 0.00000 0.00000 0.00000 2.07557 R5 2.58311 0.00004 0.00000 0.00011 0.00011 2.58322 R6 2.65134 0.00002 0.00000 0.00008 0.00008 2.65143 R7 2.64540 -0.00005 0.00000 -0.00017 -0.00017 2.64523 R8 2.62682 0.00000 0.00000 -0.00004 -0.00004 2.62678 R9 2.05168 -0.00001 0.00000 -0.00003 -0.00003 2.05165 R10 2.64475 -0.00002 0.00000 0.00002 0.00002 2.64477 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63183 -0.00002 0.00000 -0.00011 -0.00011 2.63173 R13 2.05243 0.00000 0.00000 0.00001 0.00001 2.05244 R14 2.64349 0.00002 0.00000 0.00009 0.00009 2.64358 R15 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05429 R16 2.04867 -0.00001 0.00000 -0.00002 -0.00002 2.04865 A1 1.84930 -0.00001 0.00000 -0.00006 -0.00006 1.84924 A2 1.94854 0.00000 0.00000 -0.00001 -0.00001 1.94853 A3 1.94854 0.00000 0.00000 -0.00001 -0.00001 1.94853 A4 1.90652 0.00001 0.00000 0.00003 0.00003 1.90655 A5 1.90652 0.00001 0.00000 0.00003 0.00003 1.90655 A6 1.90321 0.00000 0.00000 0.00002 0.00002 1.90323 A7 2.06290 0.00003 0.00000 0.00004 0.00004 2.06294 A8 2.01718 -0.00003 0.00000 -0.00017 -0.00017 2.01701 A9 2.17457 0.00002 0.00000 0.00007 0.00007 2.17464 A10 2.09144 0.00001 0.00000 0.00010 0.00010 2.09154 A11 2.09472 -0.00001 0.00000 -0.00005 -0.00005 2.09467 A12 2.06722 0.00000 0.00000 -0.00004 -0.00004 2.06718 A13 2.12124 0.00001 0.00000 0.00009 0.00009 2.12134 A14 2.10428 -0.00001 0.00000 -0.00003 -0.00003 2.10425 A15 2.08281 0.00002 0.00000 0.00021 0.00021 2.08302 A16 2.09609 -0.00002 0.00000 -0.00018 -0.00018 2.09591 A17 2.07999 0.00001 0.00000 0.00005 0.00005 2.08004 A18 2.10164 -0.00003 0.00000 -0.00024 -0.00024 2.10140 A19 2.10156 0.00002 0.00000 0.00019 0.00019 2.10175 A20 2.11129 0.00001 0.00000 0.00000 0.00000 2.11129 A21 2.09534 0.00001 0.00000 0.00012 0.00012 2.09547 A22 2.07655 -0.00002 0.00000 -0.00013 -0.00013 2.07643 A23 2.08465 -0.00001 0.00000 -0.00006 -0.00006 2.08459 A24 2.11185 0.00002 0.00000 0.00012 0.00012 2.11197 A25 2.08669 0.00000 0.00000 -0.00006 -0.00006 2.08663 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D3 1.06775 0.00000 0.00000 0.00000 0.00000 1.06775 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.849101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3989 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9569 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6433 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.6433 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.2353 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2353 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.0461 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1953 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.5758 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.5934 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8308 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0188 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.4429 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5383 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5665 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3365 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.097 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1745 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4151 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4105 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9678 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0544 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9778 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4416 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5584 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.1774 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.1774 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\01-Dec-201 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C7H8O anisole\\0,1\C,0.0628777993,0.,0.1433032277\O,0.0990086777, 0.,1.5604504735\C,1.3198069659,0.,2.1753786789\C,1.2914257419,0.,3.578 1218054\C,2.4807058658,0.,4.2977480208\C,3.713483585,0.,3.6351978267\C ,3.7358182169,0.,2.2426710567\C,2.5480414742,0.,1.5037280272\H,2.59208 35056,0.,0.4205141312\H,4.6853639929,0.,1.7133901744\H,4.6412223516,0. ,4.199922733\H,2.4457785208,0.,5.3841528475\H,0.326511829,0.,4.0758066 196\H,-0.9940504856,0.,-0.1299676507\H,0.544573532,0.8944379176,-0.274 208986\H,0.544573532,-0.8944379176,-0.274208986\\Version=EM64L-G09RevD .01\State=1-A'\HF=-346.7713164\RMSD=2.569e-09\RMSF=2.301e-05\ZeroPoint 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File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 1 10:23:12 2016.