Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610477/Gau-32028.inp" -scrdir="/scratch/webmo-5066/610477/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32029. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ------ C6H10O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 C 1 B12 2 A11 3 D10 0 O 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.309 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 109.47122 A15 109.47122 D1 180. D2 -180. D3 180. D4 0. D5 0. D6 -60. D7 60. D8 120. D9 -120. D10 180. D11 -180. D12 0. D13 60. D14 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.54 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,11) 1.09 estimate D2E/DX2 ! ! R7 R(2,12) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(3,10) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.309 estimate D2E/DX2 ! ! R12 R(4,8) 1.09 estimate D2E/DX2 ! ! R13 R(5,6) 1.09 estimate D2E/DX2 ! ! R14 R(5,7) 1.09 estimate D2E/DX2 ! ! R15 R(13,14) 1.275 estimate D2E/DX2 ! ! R16 R(13,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,3,10) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A23 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A24 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A25 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A26 A(1,13,15) 120.0 estimate D2E/DX2 ! ! A27 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,11) 180.0 estimate D2E/DX2 ! ! D6 D(16,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,11) 60.0 estimate D2E/DX2 ! ! D9 D(17,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,13,15) 0.0 estimate D2E/DX2 ! ! D12 D(16,1,13,14) -60.0 estimate D2E/DX2 ! ! D13 D(16,1,13,15) 120.0 estimate D2E/DX2 ! ! D14 D(17,1,13,14) 60.0 estimate D2E/DX2 ! ! D15 D(17,1,13,15) -120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -60.0 estimate D2E/DX2 ! ! D18 D(1,2,3,10) 60.0 estimate D2E/DX2 ! ! D19 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D21 D(11,2,3,10) -60.0 estimate D2E/DX2 ! ! D22 D(12,2,3,4) -60.0 estimate D2E/DX2 ! ! D23 D(12,2,3,9) 60.0 estimate D2E/DX2 ! ! D24 D(12,2,3,10) -180.0 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 0.0 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D28 D(9,3,4,8) -120.0 estimate D2E/DX2 ! ! D29 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D30 D(10,3,4,8) 120.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D32 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D33 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D34 D(8,4,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 87 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 2.585553 0.000000 4.247833 6 1 0 2.585553 0.000000 5.337833 7 1 0 3.529521 0.000000 3.702833 8 1 0 0.507958 -0.000000 4.138333 9 1 0 1.965757 -0.889981 1.690000 10 1 0 1.965757 0.889981 1.690000 11 1 0 -0.513831 0.889981 1.903333 12 1 0 -0.513831 -0.889981 1.903333 13 6 0 -1.451926 0.000000 -0.513333 14 8 0 -1.684906 0.000000 -1.766866 15 1 0 -2.280413 0.000000 0.194981 16 1 0 0.513831 -0.889981 -0.363333 17 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 4.972844 3.743988 2.470008 1.309000 0.000000 6 H 5.931067 4.594412 3.474630 2.080479 1.090000 7 H 5.115515 4.139489 2.652782 2.080479 1.090000 8 H 4.169391 2.647519 2.288733 1.090000 2.080479 9 H 2.740870 2.163046 1.090000 2.163046 2.778259 10 H 2.740870 2.163046 1.090000 2.163046 2.778259 11 H 2.163046 1.090000 2.163046 2.740870 3.986844 12 H 2.163046 1.090000 2.163046 2.740870 3.986844 13 C 1.540000 2.514809 3.875582 5.029619 6.242591 14 O 2.441460 3.711371 4.943040 6.210592 7.376546 15 H 2.288733 2.647519 4.169391 5.047687 6.332711 16 H 1.090000 2.163046 2.740870 4.162607 5.132929 17 H 1.090000 2.163046 2.740870 4.162607 5.132929 6 7 8 9 10 6 H 0.000000 7 H 1.887935 0.000000 8 H 2.399000 3.052786 0.000000 9 H 3.805641 2.699800 2.985227 0.000000 10 H 3.805641 2.699800 2.985227 1.779963 0.000000 11 H 4.711055 4.514306 2.613684 3.059760 2.488748 12 H 4.711055 4.514306 2.613684 2.488748 3.059760 13 C 7.108965 6.526168 5.047687 4.162607 4.162607 14 O 8.289365 7.556974 6.299209 5.105813 5.105813 15 H 7.080011 6.786778 4.829600 4.588802 4.588802 16 H 6.130856 5.140055 4.588802 2.514809 3.080996 17 H 6.130856 5.140055 4.588802 3.080996 2.514809 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 C 2.740870 2.740870 0.000000 14 O 3.953966 3.953966 1.275000 0.000000 15 H 2.613684 2.613684 1.090000 2.050238 0.000000 16 H 3.059760 2.488748 2.163046 2.756160 2.985227 17 H 2.488748 3.059760 2.163046 2.756160 2.985227 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -0.473941 -1.280313 -0.000000 2 6 0 0.415179 -0.022908 0.000000 3 6 0 -0.473941 1.234497 -0.000000 4 6 0 0.415179 2.491901 -0.000000 5 6 0 -0.132549 3.680798 -0.000000 6 1 0 0.496763 4.570780 -0.000000 7 1 0 -1.217951 3.780808 0.000000 8 1 0 1.500581 2.391892 0.000000 9 1 0 -1.103253 1.234497 -0.889981 10 1 0 -1.103253 1.234497 0.889981 11 1 0 1.044490 -0.022908 0.889981 12 1 0 1.044490 -0.022908 -0.889981 13 6 0 0.415179 -2.537718 0.000000 14 8 0 -0.118322 -3.695734 0.000000 15 1 0 1.500581 -2.437708 0.000000 16 1 0 -1.103253 -1.280313 -0.889981 17 1 0 -1.103253 -1.280313 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7310873 0.8040727 0.7785232 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.0759620482 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 125 RedAO= T EigKep= 2.81D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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) = -309.830721769 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0099 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14727 -10.28255 -10.20085 -10.19561 -10.19409 Alpha occ. eigenvalues -- -10.18849 -10.17628 -1.00874 -0.81926 -0.77392 Alpha occ. eigenvalues -- -0.70156 -0.61050 -0.59278 -0.55684 -0.49101 Alpha occ. eigenvalues -- -0.46768 -0.45322 -0.42558 -0.42554 -0.41710 Alpha occ. eigenvalues -- -0.37022 -0.36759 -0.35577 -0.34042 -0.33335 Alpha occ. eigenvalues -- -0.26050 -0.24940 Alpha virt. eigenvalues -- -0.04146 0.01837 0.08431 0.11289 0.11562 Alpha virt. eigenvalues -- 0.12694 0.12988 0.15049 0.17169 0.17911 Alpha virt. eigenvalues -- 0.19777 0.20585 0.20639 0.23852 0.25552 Alpha virt. eigenvalues -- 0.29212 0.32510 0.34780 0.49161 0.53024 Alpha virt. eigenvalues -- 0.53503 0.54254 0.54629 0.58071 0.58697 Alpha virt. eigenvalues -- 0.62112 0.65092 0.65140 0.66115 0.69224 Alpha virt. eigenvalues -- 0.71063 0.72450 0.74585 0.78894 0.81514 Alpha virt. eigenvalues -- 0.85212 0.85669 0.86074 0.86767 0.89465 Alpha virt. eigenvalues -- 0.90562 0.92581 0.93893 0.95158 0.95895 Alpha virt. eigenvalues -- 0.97380 0.97758 0.99610 1.07364 1.08573 Alpha virt. eigenvalues -- 1.16138 1.18359 1.27985 1.34063 1.42941 Alpha virt. eigenvalues -- 1.47308 1.49570 1.51955 1.58435 1.67053 Alpha virt. eigenvalues -- 1.69655 1.72303 1.75440 1.79441 1.80854 Alpha virt. eigenvalues -- 1.82778 1.92450 1.94661 1.95338 1.96054 Alpha virt. eigenvalues -- 1.99654 2.04915 2.07625 2.08137 2.15713 Alpha virt. eigenvalues -- 2.20857 2.21559 2.23298 2.25588 2.30479 Alpha virt. eigenvalues -- 2.34739 2.48064 2.51697 2.54241 2.54526 Alpha virt. eigenvalues -- 2.61054 2.66703 2.80959 2.84397 2.91181 Alpha virt. eigenvalues -- 2.93579 3.81881 4.08715 4.12186 4.19530 Alpha virt. eigenvalues -- 4.26099 4.40281 4.55232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309290 0.292642 -0.040056 0.003238 -0.000157 0.000002 2 C 0.292642 5.064688 0.364968 -0.033060 0.002660 -0.000186 3 C -0.040056 0.364968 5.030423 0.375734 -0.039795 0.005284 4 C 0.003238 -0.033060 0.375734 4.792087 0.675996 -0.023954 5 C -0.000157 0.002660 -0.039795 0.675996 5.025254 0.362405 6 H 0.000002 -0.000186 0.005284 -0.023954 0.362405 0.569452 7 H -0.000001 0.000330 -0.013466 -0.039179 0.370533 -0.039855 8 H 0.000179 -0.002473 -0.057391 0.375694 -0.048928 -0.008603 9 H -0.003651 -0.037348 0.374581 -0.033766 -0.006883 -0.000082 10 H -0.003651 -0.037348 0.374581 -0.033766 -0.006883 -0.000082 11 H -0.041014 0.379626 -0.038561 -0.001849 0.000303 -0.000002 12 H -0.041014 0.379626 -0.038561 -0.001849 0.000303 -0.000002 13 C 0.293754 -0.018267 0.002600 -0.000042 0.000001 -0.000000 14 O -0.064384 0.002902 -0.000054 0.000000 -0.000000 0.000000 15 H -0.109243 0.009901 -0.000189 0.000025 0.000000 0.000000 16 H 0.364948 -0.036258 -0.003284 0.000031 0.000001 0.000000 17 H 0.364948 -0.036258 -0.003284 0.000031 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000001 0.000179 -0.003651 -0.003651 -0.041014 -0.041014 2 C 0.000330 -0.002473 -0.037348 -0.037348 0.379626 0.379626 3 C -0.013466 -0.057391 0.374581 0.374581 -0.038561 -0.038561 4 C -0.039179 0.375694 -0.033766 -0.033766 -0.001849 -0.001849 5 C 0.370533 -0.048928 -0.006883 -0.006883 0.000303 0.000303 6 H -0.039855 -0.008603 -0.000082 -0.000082 -0.000002 -0.000002 7 H 0.576856 0.006401 0.002411 0.002411 0.000009 0.000009 8 H 0.006401 0.596802 0.003375 0.003375 0.001927 0.001927 9 H 0.002411 0.003375 0.576419 -0.033905 0.005441 -0.005378 10 H 0.002411 0.003375 -0.033905 0.576419 -0.005378 0.005441 11 H 0.000009 0.001927 0.005441 -0.005378 0.589203 -0.036585 12 H 0.000009 0.001927 -0.005378 0.005441 -0.036585 0.589203 13 C 0.000000 -0.000000 0.000009 0.000009 -0.002678 -0.002678 14 O -0.000000 0.000000 -0.000000 -0.000000 0.000042 0.000042 15 H -0.000000 0.000000 0.000005 0.000005 0.002528 0.002528 16 H 0.000000 0.000007 0.005198 -0.000612 0.005122 -0.004346 17 H 0.000000 0.000007 -0.000612 0.005198 -0.004346 0.005122 13 14 15 16 17 1 C 0.293754 -0.064384 -0.109243 0.364948 0.364948 2 C -0.018267 0.002902 0.009901 -0.036258 -0.036258 3 C 0.002600 -0.000054 -0.000189 -0.003284 -0.003284 4 C -0.000042 0.000000 0.000025 0.000031 0.000031 5 C 0.000001 -0.000000 0.000000 0.000001 0.000001 6 H -0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 H -0.000000 0.000000 0.000000 0.000007 0.000007 9 H 0.000009 -0.000000 0.000005 0.005198 -0.000612 10 H 0.000009 -0.000000 0.000005 -0.000612 0.005198 11 H -0.002678 0.000042 0.002528 0.005122 -0.004346 12 H -0.002678 0.000042 0.002528 -0.004346 0.005122 13 C 4.695449 0.497637 0.344154 -0.022427 -0.022427 14 O 0.497637 8.028641 -0.048475 -0.000686 -0.000686 15 H 0.344154 -0.048475 0.658215 0.003812 0.003812 16 H -0.022427 -0.000686 0.003812 0.534206 -0.023304 17 H -0.022427 -0.000686 0.003812 -0.023304 0.534206 Mulliken charges: 1 1 C -0.325830 2 C -0.296143 3 C -0.293531 4 C -0.055371 5 C -0.334811 6 H 0.135623 7 H 0.133542 8 H 0.127701 9 H 0.154186 10 H 0.154186 11 H 0.146211 12 H 0.146211 13 C 0.234906 14 O -0.414979 15 H 0.132920 16 H 0.177590 17 H 0.177590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029349 2 C -0.003721 3 C 0.014840 4 C 0.072330 5 C -0.065646 13 C 0.367826 14 O -0.414979 Electronic spatial extent (au): = 1401.9020 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6277 Y= 2.6840 Z= -0.0000 Tot= 2.7564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8001 YY= -59.6940 ZZ= -43.1496 XY= -2.4303 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0811 YY= -11.8127 ZZ= 4.7316 XY= -2.4303 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7148 YYY= 60.7706 ZZZ= 0.0000 XYY= 8.2649 XXY= -3.1410 XXZ= 0.0000 XZZ= -1.4243 YZZ= -11.2361 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.2371 YYYY= -1890.4964 ZZZZ= -62.1030 XXXY= 2.9060 XXXZ= 0.0000 YYYX= -7.3751 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -276.1755 XXZZ= -30.6470 YYZZ= -292.8035 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.7428 N-N= 2.710759620482D+02 E-N=-1.261723479634D+03 KE= 3.067842293440D+02 Symmetry A' KE= 2.950544278324D+02 Symmetry A" KE= 1.172980151161D+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 -0.031219012 -0.000000000 0.020072263 2 6 0.022247645 0.000000000 -0.016669520 3 6 -0.027259056 -0.000000000 0.024976851 4 6 -0.007722977 -0.000000000 -0.027122707 5 6 0.017834872 0.000000000 0.021215234 6 1 0.006595033 0.000000000 -0.001810739 7 1 0.001659402 0.000000000 0.005764462 8 1 -0.001598836 -0.000000000 -0.004008572 9 1 0.003998863 -0.001675804 -0.002810190 10 1 0.003998863 0.001675804 -0.002810190 11 1 -0.004130349 0.001894995 0.003676080 12 1 -0.004130349 -0.001894995 0.003676080 13 6 0.015224225 0.000000000 -0.101122459 14 8 0.007639469 -0.000000000 0.081561737 15 1 -0.005739979 -0.000000000 0.007921435 16 1 0.001301093 -0.001521212 -0.006254883 17 1 0.001301093 0.001521212 -0.006254883 ------------------------------------------------------------------- Cartesian Forces: Max 0.101122459 RMS 0.021075948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081584475 RMS 0.011393019 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01459 0.03293 0.03293 0.03840 0.04356 Eigenvalues --- 0.04356 0.04896 0.05410 0.05410 0.07655 Eigenvalues --- 0.08669 0.08669 0.11701 0.12376 0.12376 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21983 0.21983 0.22000 0.22000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 0.74643 RFO step: Lambda=-2.04074215D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05323101 RMS(Int)= 0.00077700 Iteration 2 RMS(Cart)= 0.00149471 RMS(Int)= 0.00044070 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00044070 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00408 0.00000 0.01334 0.01334 2.92352 R2 2.91018 -0.01226 0.00000 -0.04013 -0.04013 2.87005 R3 2.05980 0.00394 0.00000 0.01069 0.01069 2.07049 R4 2.05980 0.00394 0.00000 0.01069 0.01069 2.07049 R5 2.91018 0.00211 0.00000 0.00692 0.00692 2.91709 R6 2.05980 0.00472 0.00000 0.01281 0.01281 2.07261 R7 2.05980 0.00472 0.00000 0.01281 0.01281 2.07261 R8 2.91018 -0.00596 0.00000 -0.01951 -0.01951 2.89067 R9 2.05980 0.00419 0.00000 0.01137 0.01137 2.07117 R10 2.05980 0.00419 0.00000 0.01137 0.01137 2.07117 R11 2.47365 0.03518 0.00000 0.05267 0.05267 2.52632 R12 2.05980 -0.00062 0.00000 -0.00168 -0.00168 2.05812 R13 2.05980 -0.00181 0.00000 -0.00491 -0.00491 2.05489 R14 2.05980 -0.00145 0.00000 -0.00392 -0.00392 2.05588 R15 2.40940 -0.08158 0.00000 -0.10639 -0.10639 2.30301 R16 2.05980 0.00951 0.00000 0.02581 0.02581 2.08561 A1 1.91063 0.01430 0.00000 0.06806 0.06764 1.97827 A2 1.91063 -0.00043 0.00000 0.01716 0.01761 1.92824 A3 1.91063 -0.00043 0.00000 0.01716 0.01761 1.92824 A4 1.91063 -0.00653 0.00000 -0.03589 -0.03740 1.87323 A5 1.91063 -0.00653 0.00000 -0.03589 -0.03740 1.87323 A6 1.91063 -0.00038 0.00000 -0.03060 -0.03190 1.87873 A7 1.91063 0.01212 0.00000 0.05998 0.05961 1.97024 A8 1.91063 -0.00270 0.00000 -0.00389 -0.00410 1.90653 A9 1.91063 -0.00270 0.00000 -0.00389 -0.00410 1.90653 A10 1.91063 -0.00339 0.00000 -0.01101 -0.01150 1.89913 A11 1.91063 -0.00339 0.00000 -0.01101 -0.01150 1.89913 A12 1.91063 0.00006 0.00000 -0.03016 -0.03046 1.88017 A13 1.91063 0.01344 0.00000 0.06481 0.06442 1.97505 A14 1.91063 -0.00299 0.00000 -0.00788 -0.00821 1.90242 A15 1.91063 -0.00299 0.00000 -0.00788 -0.00821 1.90242 A16 1.91063 -0.00368 0.00000 -0.00968 -0.01008 1.90055 A17 1.91063 -0.00368 0.00000 -0.00968 -0.01008 1.90055 A18 1.91063 -0.00010 0.00000 -0.02970 -0.03003 1.88060 A19 2.09440 0.01630 0.00000 0.06782 0.06782 2.16221 A20 2.09440 -0.01255 0.00000 -0.05829 -0.05829 2.03610 A21 2.09440 -0.00375 0.00000 -0.00953 -0.00953 2.08487 A22 2.09440 0.00506 0.00000 0.02804 0.02804 2.12244 A23 2.09440 0.00347 0.00000 0.01921 0.01921 2.11361 A24 2.09440 -0.00853 0.00000 -0.04726 -0.04726 2.04714 A25 2.09440 0.01345 0.00000 0.05594 0.05594 2.15033 A26 2.09440 -0.00908 0.00000 -0.04105 -0.04105 2.05335 A27 2.09440 -0.00436 0.00000 -0.01489 -0.01489 2.07950 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00162 0.00000 0.02085 0.02094 -1.02626 D3 1.04720 -0.00162 0.00000 -0.02085 -0.02094 1.02626 D4 1.04720 -0.00050 0.00000 -0.00823 -0.00869 1.03851 D5 3.14159 0.00112 0.00000 0.01262 0.01225 -3.12934 D6 -1.04720 -0.00212 0.00000 -0.02909 -0.02963 -1.07683 D7 -1.04720 0.00050 0.00000 0.00823 0.00869 -1.03851 D8 1.04720 0.00212 0.00000 0.02909 0.02963 1.07683 D9 3.14159 -0.00112 0.00000 -0.01262 -0.01225 3.12934 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 -1.04720 0.00423 0.00000 0.04071 0.03958 -1.00762 D13 2.09440 0.00423 0.00000 0.04071 0.03958 2.13398 D14 1.04720 -0.00423 0.00000 -0.04071 -0.03958 1.00762 D15 -2.09440 -0.00423 0.00000 -0.04071 -0.03958 -2.13398 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -1.04720 0.00189 0.00000 0.02301 0.02303 -1.02416 D18 1.04720 -0.00189 0.00000 -0.02301 -0.02303 1.02416 D19 1.04720 -0.00204 0.00000 -0.02521 -0.02514 1.02206 D20 3.14159 -0.00015 0.00000 -0.00220 -0.00210 3.13949 D21 -1.04720 -0.00394 0.00000 -0.04823 -0.04817 -1.09537 D22 -1.04720 0.00204 0.00000 0.02521 0.02514 -1.02206 D23 1.04720 0.00394 0.00000 0.04823 0.04817 1.09537 D24 3.14159 0.00015 0.00000 0.00220 0.00210 -3.13949 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 1.04720 -0.00231 0.00000 -0.02411 -0.02408 1.02311 D28 -2.09440 -0.00231 0.00000 -0.02411 -0.02408 -2.11848 D29 -1.04720 0.00231 0.00000 0.02411 0.02408 -1.02311 D30 2.09440 0.00231 0.00000 0.02411 0.02408 2.11848 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.081584 0.000450 NO RMS Force 0.011393 0.000300 NO Maximum Displacement 0.213389 0.001800 NO RMS Displacement 0.052322 0.001200 NO Predicted change in Energy=-1.092153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048817 0.000000 -0.023442 2 6 0 -0.000055 0.000000 1.522849 3 6 0 1.440301 0.000000 2.078063 4 6 0 1.495872 0.000000 3.606729 5 6 0 2.632022 0.000000 4.311274 6 1 0 2.628283 0.000000 5.398668 7 1 0 3.600546 0.000000 3.815754 8 1 0 0.540948 0.000000 4.130448 9 1 0 1.967008 -0.885291 1.703776 10 1 0 1.967008 0.885291 1.703776 11 1 0 -0.524834 0.885766 1.900928 12 1 0 -0.524834 -0.885766 1.900928 13 6 0 -1.461507 -0.000000 -0.581069 14 8 0 -1.707905 -0.000000 -1.774601 15 1 0 -2.296826 -0.000000 0.140248 16 1 0 0.459749 -0.884398 -0.423024 17 1 0 0.459749 0.884398 -0.423024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547059 0.000000 3 C 2.575616 1.543660 0.000000 4 C 3.945149 2.565220 1.529675 0.000000 5 C 5.096730 3.834468 2.531290 1.336870 0.000000 6 H 6.046994 4.682961 3.526714 2.119764 1.087400 7 H 5.296912 4.268693 2.772405 2.115029 1.087925 8 H 4.195548 2.663129 2.240785 1.089110 2.098878 9 H 2.798316 2.164673 1.096017 2.151032 2.832848 10 H 2.798316 2.164673 1.096017 2.151032 2.832848 11 H 2.171261 1.096777 2.162802 2.788834 4.069409 12 H 2.171261 1.096777 2.162802 2.788834 4.069409 13 C 1.518762 2.561701 3.935920 5.126767 6.379028 14 O 2.412287 3.713479 4.975361 6.262818 7.474814 15 H 2.253961 2.680810 4.209661 5.138195 6.456857 16 H 1.095658 2.186321 2.828264 4.253777 5.283418 17 H 1.095658 2.186321 2.828264 4.253777 5.283418 6 7 8 9 10 6 H 0.000000 7 H 1.857663 0.000000 8 H 2.442406 3.075740 0.000000 9 H 3.856585 2.812941 2.950614 0.000000 10 H 3.856585 2.812941 2.950614 1.770582 0.000000 11 H 4.791755 4.633563 2.625116 3.063461 2.499630 12 H 4.791755 4.633563 2.625116 2.499630 3.063461 13 C 7.244558 6.704956 5.119396 4.214140 4.214140 14 O 8.382023 7.709197 6.318777 5.136909 5.136909 15 H 7.204698 6.948982 4.896392 4.626948 4.626948 16 H 6.275093 5.349206 4.639273 2.606743 3.150700 17 H 6.275093 5.349206 4.639273 3.150700 2.606743 11 12 13 14 15 11 H 0.000000 12 H 1.771533 0.000000 13 C 2.796827 2.796827 0.000000 14 O 3.961534 3.961534 1.218701 0.000000 15 H 2.650383 2.650383 1.103656 2.003366 0.000000 16 H 3.082797 2.523917 2.120934 2.703266 2.949261 17 H 2.523917 3.082797 2.120934 2.703266 2.949261 16 17 16 H 0.000000 17 H 1.768797 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -1.359244 0.331945 0.000000 2 6 0 0.000000 -0.406871 0.000000 3 6 0 1.206615 0.555921 -0.000000 4 6 0 2.554085 -0.168118 -0.000000 5 6 0 3.735959 0.456697 -0.000000 6 1 0 4.672611 -0.095683 -0.000000 7 1 0 3.797393 1.542886 -0.000000 8 1 0 2.523858 -1.256808 -0.000000 9 1 0 1.149560 1.199548 -0.885291 10 1 0 1.149560 1.199548 0.885291 11 1 0 0.061301 -1.050749 0.885766 12 1 0 0.061301 -1.050749 -0.885766 13 6 0 -2.553969 -0.605750 0.000000 14 8 0 -3.708553 -0.215664 0.000000 15 1 0 -2.353244 -1.690999 0.000000 16 1 0 -1.447292 0.972689 -0.884398 17 1 0 -1.447292 0.972689 0.884398 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6267865 0.7797222 0.7572943 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.0144028762 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 125 RedAO= T EigKep= 3.06D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 Initial guess from the checkpoint file: "/scratch/webmo-5066/610477/Gau-32029.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.737186 0.000000 0.000000 0.675690 Ang= 85.02 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') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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) = -309.842134734 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0099 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 -0.004945926 -0.000000000 0.012890068 2 6 0.007503199 0.000000000 -0.006138721 3 6 -0.008044208 -0.000000000 0.007651313 4 6 0.005387697 0.000000000 -0.005200597 5 6 -0.006157266 -0.000000000 -0.001853520 6 1 0.000846180 0.000000000 -0.000736726 7 1 0.001020746 0.000000000 0.001186661 8 1 -0.000880216 -0.000000000 0.000572238 9 1 0.002098567 0.000280062 -0.002091528 10 1 0.002098567 -0.000280062 -0.002091528 11 1 -0.002077510 -0.000317589 0.001022542 12 1 -0.002077510 0.000317589 0.001022542 13 6 0.000513779 0.000000000 -0.018749921 14 8 0.002648687 0.000000000 0.010057798 15 1 -0.002184985 -0.000000000 0.006434264 16 1 0.002125100 0.000129139 -0.001987442 17 1 0.002125100 -0.000129139 -0.001987442 ------------------------------------------------------------------- Cartesian Forces: Max 0.018749921 RMS 0.004562976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010385721 RMS 0.002127905 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.14D-02 DEPred=-1.09D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0594D-01 Trust test= 1.04D+00 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01497 0.03293 0.03293 0.03455 0.03880 Eigenvalues --- 0.03910 0.04767 0.05117 0.05275 0.08272 Eigenvalues --- 0.09286 0.09396 0.12169 0.12816 0.12842 Eigenvalues --- 0.15538 0.16000 0.16000 0.16167 0.21342 Eigenvalues --- 0.21971 0.21990 0.22000 0.23125 0.28030 Eigenvalues --- 0.28519 0.28519 0.29823 0.34118 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34887 0.66754 0.70422 RFO step: Lambda=-1.24178830D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10482. Iteration 1 RMS(Cart)= 0.01658358 RMS(Int)= 0.00014422 Iteration 2 RMS(Cart)= 0.00017568 RMS(Int)= 0.00005936 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005936 ClnCor: largest displacement from symmetrization is 7.04D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92352 -0.00666 0.00140 -0.02653 -0.02513 2.89839 R2 2.87005 -0.00008 -0.00421 0.00224 -0.00197 2.86808 R3 2.07049 0.00161 0.00112 0.00443 0.00555 2.07604 R4 2.07049 0.00161 0.00112 0.00443 0.00555 2.07604 R5 2.91709 -0.00431 0.00072 -0.01705 -0.01632 2.90077 R6 2.07261 0.00109 0.00134 0.00266 0.00401 2.07661 R7 2.07261 0.00109 0.00134 0.00266 0.00401 2.07661 R8 2.89067 -0.00602 -0.00205 -0.02197 -0.02401 2.86665 R9 2.07117 0.00150 0.00119 0.00404 0.00523 2.07640 R10 2.07117 0.00150 0.00119 0.00404 0.00523 2.07640 R11 2.52632 -0.00439 0.00552 -0.01041 -0.00489 2.52143 R12 2.05812 0.00105 -0.00018 0.00341 0.00323 2.06135 R13 2.05489 -0.00074 -0.00052 -0.00204 -0.00255 2.05234 R14 2.05588 0.00037 -0.00041 0.00140 0.00099 2.05687 R15 2.30301 -0.01039 -0.01115 -0.00947 -0.02062 2.28239 R16 2.08561 0.00586 0.00270 0.01694 0.01965 2.10525 A1 1.97827 0.00018 0.00709 0.00167 0.00863 1.98690 A2 1.92824 0.00064 0.00185 0.00536 0.00722 1.93547 A3 1.92824 0.00064 0.00185 0.00536 0.00722 1.93547 A4 1.87323 -0.00004 -0.00392 0.00497 0.00081 1.87404 A5 1.87323 -0.00004 -0.00392 0.00497 0.00081 1.87404 A6 1.87873 -0.00152 -0.00334 -0.02387 -0.02734 1.85140 A7 1.97024 -0.00130 0.00625 -0.00663 -0.00044 1.96980 A8 1.90653 0.00042 -0.00043 0.00253 0.00206 1.90859 A9 1.90653 0.00042 -0.00043 0.00253 0.00206 1.90859 A10 1.89913 0.00087 -0.00121 0.00915 0.00789 1.90702 A11 1.89913 0.00087 -0.00121 0.00915 0.00789 1.90702 A12 1.88017 -0.00129 -0.00319 -0.01738 -0.02060 1.85957 A13 1.97505 -0.00194 0.00675 -0.00928 -0.00259 1.97247 A14 1.90242 0.00068 -0.00086 0.00410 0.00319 1.90561 A15 1.90242 0.00068 -0.00086 0.00410 0.00319 1.90561 A16 1.90055 0.00115 -0.00106 0.01154 0.01044 1.91099 A17 1.90055 0.00115 -0.00106 0.01154 0.01044 1.91099 A18 1.88060 -0.00175 -0.00315 -0.02298 -0.02616 1.85444 A19 2.16221 0.00267 0.00711 0.00877 0.01587 2.17809 A20 2.03610 -0.00126 -0.00611 -0.00203 -0.00814 2.02797 A21 2.08487 -0.00142 -0.00100 -0.00674 -0.00774 2.07713 A22 2.12244 0.00011 0.00294 -0.00129 0.00165 2.12408 A23 2.11361 0.00151 0.00201 0.00890 0.01091 2.12452 A24 2.04714 -0.00162 -0.00495 -0.00760 -0.01256 2.03458 A25 2.15033 0.00153 0.00586 0.00388 0.00974 2.16007 A26 2.05335 -0.00436 -0.00430 -0.02555 -0.02985 2.02350 A27 2.07950 0.00282 -0.00156 0.02167 0.02011 2.09961 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02626 0.00054 0.00219 0.00902 0.01122 -1.01503 D3 1.02626 -0.00054 -0.00219 -0.00902 -0.01122 1.01503 D4 1.03851 -0.00053 -0.00091 -0.01142 -0.01241 1.02610 D5 -3.12934 0.00001 0.00128 -0.00240 -0.00118 -3.13053 D6 -1.07683 -0.00107 -0.00311 -0.02044 -0.02363 -1.10046 D7 -1.03851 0.00053 0.00091 0.01142 0.01241 -1.02610 D8 1.07683 0.00107 0.00311 0.02044 0.02363 1.10046 D9 3.12934 -0.00001 -0.00128 0.00240 0.00118 3.13053 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 -1.00762 0.00090 0.00415 0.01137 0.01539 -0.99222 D13 2.13398 0.00090 0.00415 0.01137 0.01539 2.14937 D14 1.00762 -0.00090 -0.00415 -0.01137 -0.01539 0.99222 D15 -2.13398 -0.00090 -0.00415 -0.01137 -0.01539 -2.14937 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -1.02416 0.00067 0.00241 0.01146 0.01388 -1.01029 D18 1.02416 -0.00067 -0.00241 -0.01146 -0.01388 1.01029 D19 1.02206 -0.00029 -0.00263 -0.00528 -0.00792 1.01415 D20 3.13949 0.00038 -0.00022 0.00618 0.00596 -3.13773 D21 -1.09537 -0.00095 -0.00505 -0.01674 -0.02179 -1.11716 D22 -1.02206 0.00029 0.00263 0.00528 0.00792 -1.01415 D23 1.09537 0.00095 0.00505 0.01674 0.02179 1.11716 D24 -3.13949 -0.00038 0.00022 -0.00618 -0.00596 3.13773 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 1.02311 -0.00040 -0.00252 -0.00727 -0.00980 1.01331 D28 -2.11848 -0.00040 -0.00252 -0.00727 -0.00980 -2.12828 D29 -1.02311 0.00040 0.00252 0.00727 0.00980 -1.01331 D30 2.11848 0.00040 0.00252 0.00727 0.00980 2.12828 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010386 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.063998 0.001800 NO RMS Displacement 0.016661 0.001200 NO Predicted change in Energy=-7.590722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048681 0.000000 -0.009623 2 6 0 0.004675 0.000000 1.523209 3 6 0 1.439012 0.000000 2.069997 4 6 0 1.495828 0.000000 3.585901 5 6 0 2.619286 0.000000 4.305731 6 1 0 2.601322 0.000000 5.391631 7 1 0 3.600680 0.000000 3.834997 8 1 0 0.535749 0.000000 4.103724 9 1 0 1.972896 -0.878976 1.683097 10 1 0 1.972896 0.878976 1.683097 11 1 0 -0.529329 0.880756 1.906202 12 1 0 -0.529329 -0.880756 1.906202 13 6 0 -1.457394 -0.000000 -0.574427 14 8 0 -1.706765 -0.000000 -1.756189 15 1 0 -2.282499 -0.000000 0.174114 16 1 0 0.469180 -0.877822 -0.419691 17 1 0 0.469180 0.877822 -0.419691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533760 0.000000 3 C 2.556961 1.535024 0.000000 4 C 3.913221 2.545237 1.516968 0.000000 5 C 5.073492 3.818195 2.528152 1.334284 0.000000 6 H 6.016316 4.659105 3.519121 2.117257 1.086049 7 H 5.300842 4.274998 2.790705 2.119540 1.088450 8 H 4.154657 2.634596 2.225292 1.090822 2.093307 9 H 2.779330 2.161494 1.098783 2.149618 2.840533 10 H 2.779330 2.161494 1.098783 2.149618 2.840533 11 H 2.162669 1.098897 2.162620 2.774596 4.055521 12 H 2.162669 1.098897 2.162620 2.774596 4.055521 13 C 1.517720 2.556897 3.922007 5.101945 6.358872 14 O 2.408264 3.699119 4.953344 6.228526 7.447254 15 H 2.241362 2.655414 4.176603 5.090780 6.410753 16 H 1.098593 2.182017 2.812418 4.227215 5.265277 17 H 1.098593 2.182017 2.812418 4.227215 5.265277 6 7 8 9 10 6 H 0.000000 7 H 1.849818 0.000000 8 H 2.434193 3.076689 0.000000 9 H 3.862738 2.837772 2.949139 0.000000 10 H 3.862738 2.837772 2.949139 1.757953 0.000000 11 H 4.767066 4.642516 2.596002 3.067175 2.512152 12 H 4.767066 4.642516 2.596002 2.512152 3.067175 13 C 7.215748 6.710225 5.085048 4.199512 4.199512 14 O 8.345714 7.709107 6.274349 5.112846 5.112846 15 H 7.146621 6.929203 4.835737 4.599784 4.599784 16 H 6.252045 5.355299 4.608284 2.585127 3.125575 17 H 6.252045 5.355299 4.608284 3.125575 2.585127 11 12 13 14 15 11 H 0.000000 12 H 1.761511 0.000000 13 C 2.791156 2.791156 0.000000 14 O 3.946542 3.946542 1.207787 0.000000 15 H 2.617148 2.617148 1.114052 2.014334 0.000000 16 H 3.082108 2.531167 2.122781 2.700284 2.948713 17 H 2.531167 3.082108 2.122781 2.700284 2.948713 16 17 16 H 0.000000 17 H 1.755643 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -1.346508 0.332268 -0.000000 2 6 0 -0.000000 -0.402127 -0.000000 3 6 0 1.200813 0.554088 0.000000 4 6 0 2.534512 -0.168711 0.000000 5 6 0 3.726007 0.431833 0.000000 6 1 0 4.651523 -0.136430 0.000000 7 1 0 3.820433 1.516179 0.000000 8 1 0 2.491466 -1.258683 0.000000 9 1 0 1.139583 1.210575 -0.878976 10 1 0 1.139583 1.210575 0.878976 11 1 0 0.057805 -1.056728 0.880756 12 1 0 0.057805 -1.056728 -0.880756 13 6 0 -2.549784 -0.592721 -0.000000 14 8 0 -3.693904 -0.205760 -0.000000 15 1 0 -2.325533 -1.683970 -0.000000 16 1 0 -1.435837 0.986757 -0.877822 17 1 0 -1.435837 0.986757 0.877822 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7497928 0.7864649 0.7637354 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.0019366361 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 125 RedAO= T EigKep= 2.95D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 Initial guess from the checkpoint file: "/scratch/webmo-5066/610477/Gau-32029.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 0.001909 Ang= 0.22 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') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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) = -309.842948323 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000209626 -0.000000000 0.003202582 2 6 0.001490572 0.000000000 -0.002353074 3 6 -0.001878757 -0.000000000 0.001865590 4 6 0.002046178 0.000000000 -0.000137888 5 6 -0.001992761 -0.000000000 -0.000815980 6 1 0.000122327 0.000000000 0.000300261 7 1 0.000296408 0.000000000 0.000221334 8 1 0.000000482 -0.000000000 0.000355861 9 1 0.000443745 0.000163977 -0.000669219 10 1 0.000443745 -0.000163977 -0.000669219 11 1 -0.000400937 -0.000180812 0.000470186 12 1 -0.000400937 0.000180812 0.000470186 13 6 0.000577211 -0.000000000 0.002443586 14 8 -0.001297906 -0.000000000 -0.004808119 15 1 -0.000349073 -0.000000000 0.001153575 16 1 0.000554665 0.000135508 -0.000514832 17 1 0.000554665 -0.000135508 -0.000514832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004808119 RMS 0.001173186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004972383 RMS 0.000703091 Search for a local minimum. Step number 3 out of a maximum of 87 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 DE= -8.14D-04 DEPred=-7.59D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2150D-01 Trust test= 1.07D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01497 0.03293 0.03293 0.03409 0.03764 Eigenvalues --- 0.03860 0.04381 0.04919 0.05198 0.08335 Eigenvalues --- 0.09271 0.09473 0.12200 0.12837 0.12932 Eigenvalues --- 0.14866 0.16000 0.16022 0.16143 0.20523 Eigenvalues --- 0.21922 0.21983 0.22005 0.22998 0.28478 Eigenvalues --- 0.28519 0.28981 0.29384 0.33754 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34841 0.34884 0.66603 0.82918 RFO step: Lambda=-1.09400191D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10632. Iteration 1 RMS(Cart)= 0.00551910 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89839 -0.00096 -0.00267 -0.00218 -0.00485 2.89353 R2 2.86808 0.00144 -0.00021 0.00525 0.00504 2.87311 R3 2.07604 0.00035 0.00059 0.00088 0.00147 2.07751 R4 2.07604 0.00035 0.00059 0.00088 0.00147 2.07751 R5 2.90077 -0.00032 -0.00174 -0.00030 -0.00203 2.89874 R6 2.07661 0.00021 0.00043 0.00057 0.00099 2.07761 R7 2.07661 0.00021 0.00043 0.00057 0.00099 2.07761 R8 2.86665 -0.00006 -0.00255 0.00088 -0.00167 2.86498 R9 2.07640 0.00032 0.00056 0.00082 0.00138 2.07778 R10 2.07640 0.00032 0.00056 0.00082 0.00138 2.07778 R11 2.52143 -0.00148 -0.00052 -0.00177 -0.00229 2.51914 R12 2.06135 0.00017 0.00034 0.00034 0.00068 2.06204 R13 2.05234 0.00030 -0.00027 0.00102 0.00075 2.05309 R14 2.05687 0.00017 0.00011 0.00045 0.00055 2.05743 R15 2.28239 0.00497 -0.00219 0.00739 0.00520 2.28759 R16 2.10525 0.00103 0.00209 0.00241 0.00450 2.10975 A1 1.98690 -0.00007 0.00092 0.00134 0.00224 1.98914 A2 1.93547 0.00021 0.00077 0.00177 0.00253 1.93800 A3 1.93547 0.00021 0.00077 0.00177 0.00253 1.93800 A4 1.87404 0.00003 0.00009 0.00057 0.00064 1.87468 A5 1.87404 0.00003 0.00009 0.00057 0.00064 1.87468 A6 1.85140 -0.00044 -0.00291 -0.00666 -0.00956 1.84184 A7 1.96980 0.00041 -0.00005 0.00435 0.00429 1.97409 A8 1.90859 0.00004 0.00022 0.00172 0.00193 1.91052 A9 1.90859 0.00004 0.00022 0.00172 0.00193 1.91052 A10 1.90702 -0.00014 0.00084 -0.00101 -0.00018 1.90684 A11 1.90702 -0.00014 0.00084 -0.00101 -0.00018 1.90684 A12 1.85957 -0.00026 -0.00219 -0.00641 -0.00860 1.85096 A13 1.97247 0.00016 -0.00027 0.00336 0.00308 1.97554 A14 1.90561 -0.00011 0.00034 -0.00121 -0.00089 1.90472 A15 1.90561 -0.00011 0.00034 -0.00121 -0.00089 1.90472 A16 1.91099 0.00020 0.00111 0.00277 0.00387 1.91487 A17 1.91099 0.00020 0.00111 0.00277 0.00387 1.91487 A18 1.85444 -0.00038 -0.00278 -0.00716 -0.00994 1.84450 A19 2.17809 0.00107 0.00169 0.00504 0.00672 2.18481 A20 2.02797 -0.00021 -0.00087 -0.00054 -0.00140 2.02656 A21 2.07713 -0.00086 -0.00082 -0.00450 -0.00532 2.07181 A22 2.12408 -0.00005 0.00017 -0.00017 0.00000 2.12409 A23 2.12452 0.00036 0.00116 0.00204 0.00320 2.12772 A24 2.03458 -0.00031 -0.00134 -0.00187 -0.00320 2.03138 A25 2.16007 0.00086 0.00104 0.00421 0.00525 2.16532 A26 2.02350 -0.00108 -0.00317 -0.00530 -0.00847 2.01503 A27 2.09961 0.00022 0.00214 0.00108 0.00322 2.10283 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01503 0.00013 0.00119 0.00288 0.00408 -1.01096 D3 1.01503 -0.00013 -0.00119 -0.00288 -0.00408 1.01096 D4 1.02610 -0.00014 -0.00132 -0.00302 -0.00434 1.02175 D5 -3.13053 -0.00001 -0.00013 -0.00014 -0.00027 -3.13079 D6 -1.10046 -0.00027 -0.00251 -0.00590 -0.00842 -1.10888 D7 -1.02610 0.00014 0.00132 0.00302 0.00434 -1.02175 D8 1.10046 0.00027 0.00251 0.00590 0.00842 1.10888 D9 3.13053 0.00001 0.00013 0.00014 0.00027 3.13079 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 -0.99222 0.00024 0.00164 0.00356 0.00520 -0.98702 D13 2.14937 0.00024 0.00164 0.00356 0.00520 2.15457 D14 0.99222 -0.00024 -0.00164 -0.00356 -0.00520 0.98702 D15 -2.14937 -0.00024 -0.00164 -0.00356 -0.00520 -2.15457 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -1.01029 0.00029 0.00148 0.00495 0.00642 -1.00387 D18 1.01029 -0.00029 -0.00148 -0.00495 -0.00642 1.00387 D19 1.01415 -0.00023 -0.00084 -0.00441 -0.00525 1.00889 D20 -3.13773 0.00006 0.00063 0.00054 0.00117 -3.13657 D21 -1.11716 -0.00052 -0.00232 -0.00936 -0.01167 -1.12883 D22 -1.01415 0.00023 0.00084 0.00441 0.00525 -1.00889 D23 1.11716 0.00052 0.00232 0.00936 0.01167 1.12883 D24 3.13773 -0.00006 -0.00063 -0.00054 -0.00117 3.13657 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 1.01331 -0.00011 -0.00104 -0.00273 -0.00378 1.00953 D28 -2.12828 -0.00011 -0.00104 -0.00273 -0.00378 -2.13207 D29 -1.01331 0.00011 0.00104 0.00273 0.00378 -1.00953 D30 2.12828 0.00011 0.00104 0.00273 0.00378 2.13207 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004972 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.022957 0.001800 NO RMS Displacement 0.005522 0.001200 NO Predicted change in Energy=-6.324303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049452 0.000000 -0.009738 2 6 0 0.007674 0.000000 1.520389 3 6 0 1.440034 0.000000 2.069334 4 6 0 1.498792 0.000000 3.584279 5 6 0 2.617316 0.000000 4.309528 6 1 0 2.593460 0.000000 5.395712 7 1 0 3.602995 0.000000 3.847145 8 1 0 0.538344 0.000000 4.102178 9 1 0 1.976173 -0.876269 1.677371 10 1 0 1.976173 0.876269 1.677371 11 1 0 -0.528754 0.878341 1.907032 12 1 0 -0.528754 -0.878341 1.907032 13 6 0 -1.460799 -0.000000 -0.575135 14 8 0 -1.717287 -0.000000 -1.758189 15 1 0 -2.281071 -0.000000 0.182214 16 1 0 0.470931 -0.875272 -0.424121 17 1 0 0.470931 0.875272 -0.424121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531193 0.000000 3 C 2.557559 1.533948 0.000000 4 C 3.913313 2.546189 1.516084 0.000000 5 C 5.076190 3.819624 2.530704 1.333072 0.000000 6 H 6.016965 4.658800 3.520680 2.116504 1.086446 7 H 5.311866 4.282538 2.799824 2.120559 1.088743 8 H 4.153716 2.635763 2.223848 1.091183 2.089286 9 H 2.778010 2.160435 1.099512 2.152217 2.847307 10 H 2.778010 2.160435 1.099512 2.152217 2.847307 11 H 2.162226 1.099423 2.161932 2.774091 4.054777 12 H 2.162226 1.099423 2.161932 2.774091 4.054777 13 C 1.520386 2.558834 3.925308 5.104890 6.363250 14 O 2.416352 3.704668 4.961714 6.235794 7.456941 15 H 2.239860 2.651239 4.172271 5.085412 6.405382 16 H 1.099369 2.182161 2.814707 4.229641 5.270720 17 H 1.099369 2.182161 2.814707 4.229641 5.270720 6 7 8 9 10 6 H 0.000000 7 H 1.848573 0.000000 8 H 2.428319 3.075245 0.000000 9 H 3.869748 2.849968 2.952099 0.000000 10 H 3.869748 2.849968 2.952099 1.752538 0.000000 11 H 4.763464 4.648319 2.594002 3.066929 2.515433 12 H 4.763464 4.648319 2.594002 2.515433 3.066929 13 C 7.217204 6.722988 5.086632 4.201715 4.201715 14 O 8.352296 7.728206 6.279473 5.119821 5.119821 15 H 7.137340 6.932096 4.828584 4.596463 4.596463 16 H 6.256331 5.368392 4.610643 2.584961 3.122486 17 H 6.256331 5.368392 4.610643 3.122486 2.584961 11 12 13 14 15 11 H 0.000000 12 H 1.756682 0.000000 13 C 2.793089 2.793089 0.000000 14 O 3.951954 3.951954 1.210538 0.000000 15 H 2.610957 2.610957 1.116434 2.020647 0.000000 16 H 3.083635 2.536464 2.126144 2.708162 2.950807 17 H 2.536464 3.083635 2.126144 2.708162 2.950807 16 17 16 H 0.000000 17 H 1.750545 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -1.345829 0.333035 0.000000 2 6 0 0.000000 -0.397235 -0.000000 3 6 0 1.202015 0.555736 -0.000000 4 6 0 2.535612 -0.165396 -0.000000 5 6 0 3.729478 0.427701 -0.000000 6 1 0 4.652027 -0.146118 -0.000000 7 1 0 3.833675 1.511447 -0.000000 8 1 0 2.492041 -1.255709 -0.000000 9 1 0 1.137820 1.216764 -0.876269 10 1 0 1.137820 1.216764 0.876269 11 1 0 0.059471 -1.055803 0.878341 12 1 0 0.059471 -1.055803 -0.878341 13 6 0 -2.551298 -0.593474 0.000000 14 8 0 -3.700012 -0.211557 0.000000 15 1 0 -2.317409 -1.685133 -0.000000 16 1 0 -1.437343 0.991925 -0.875272 17 1 0 -1.437343 0.991925 0.875272 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7882155 0.7848913 0.7622597 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8308729212 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 125 RedAO= T EigKep= 2.95D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 Initial guess from the checkpoint file: "/scratch/webmo-5066/610477/Gau-32029.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000095 Ang= -0.01 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') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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) = -309.843006233 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000179690 0.000000000 -0.000063558 2 6 -0.000323504 -0.000000000 -0.000253344 3 6 0.000031191 0.000000000 0.000103850 4 6 0.000071765 0.000000000 -0.000162198 5 6 -0.000091461 -0.000000000 -0.000206554 6 1 -0.000062972 -0.000000000 0.000035985 7 1 0.000055193 0.000000000 0.000047173 8 1 -0.000026236 -0.000000000 0.000042581 9 1 0.000040701 -0.000054211 0.000012291 10 1 0.000040701 0.000054211 0.000012291 11 1 -0.000008377 0.000054493 0.000029082 12 1 -0.000008377 -0.000054493 0.000029082 13 6 -0.000251984 -0.000000000 0.000339969 14 8 0.000185337 0.000000000 0.000540756 15 1 0.000167928 0.000000000 -0.000419598 16 1 0.000000202 -0.000018574 -0.000043904 17 1 0.000000202 0.000018574 -0.000043904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540756 RMS 0.000143100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567869 RMS 0.000129239 Search for a local minimum. Step number 4 out of a maximum of 87 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 DE= -5.79D-05 DEPred=-6.32D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1488D-01 Trust test= 9.16D-01 RLast= 3.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01494 0.03293 0.03293 0.03368 0.03727 Eigenvalues --- 0.03819 0.04378 0.04944 0.05174 0.08385 Eigenvalues --- 0.09288 0.09446 0.12244 0.12869 0.12959 Eigenvalues --- 0.14974 0.16013 0.16060 0.16245 0.20005 Eigenvalues --- 0.21906 0.21950 0.22109 0.23394 0.28406 Eigenvalues --- 0.28522 0.29081 0.29991 0.34022 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34880 0.35117 0.66751 0.82347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.00686316D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96687 0.03313 Iteration 1 RMS(Cart)= 0.00149506 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 4.02D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 -0.00032 0.00016 -0.00121 -0.00105 2.89249 R2 2.87311 -0.00027 -0.00017 -0.00058 -0.00075 2.87237 R3 2.07751 0.00003 -0.00005 0.00015 0.00011 2.07761 R4 2.07751 0.00003 -0.00005 0.00015 0.00011 2.07761 R5 2.89874 0.00001 0.00007 0.00001 0.00008 2.89882 R6 2.07761 0.00006 -0.00003 0.00021 0.00017 2.07778 R7 2.07761 0.00006 -0.00003 0.00021 0.00017 2.07778 R8 2.86498 -0.00025 0.00006 -0.00080 -0.00074 2.86424 R9 2.07778 0.00006 -0.00005 0.00022 0.00018 2.07795 R10 2.07778 0.00006 -0.00005 0.00022 0.00018 2.07795 R11 2.51914 -0.00015 0.00008 -0.00029 -0.00022 2.51892 R12 2.06204 0.00004 -0.00002 0.00014 0.00012 2.06215 R13 2.05309 0.00004 -0.00002 0.00016 0.00013 2.05322 R14 2.05743 0.00003 -0.00002 0.00011 0.00009 2.05752 R15 2.28759 -0.00057 -0.00017 -0.00036 -0.00053 2.28705 R16 2.10975 -0.00041 -0.00015 -0.00090 -0.00105 2.10870 A1 1.98914 -0.00042 -0.00007 -0.00180 -0.00188 1.98726 A2 1.93800 0.00014 -0.00008 0.00083 0.00074 1.93874 A3 1.93800 0.00014 -0.00008 0.00083 0.00074 1.93874 A4 1.87468 0.00012 -0.00002 0.00022 0.00020 1.87488 A5 1.87468 0.00012 -0.00002 0.00022 0.00020 1.87488 A6 1.84184 -0.00006 0.00032 -0.00021 0.00011 1.84195 A7 1.97409 -0.00007 -0.00014 -0.00004 -0.00018 1.97391 A8 1.91052 0.00003 -0.00006 0.00028 0.00022 1.91074 A9 1.91052 0.00003 -0.00006 0.00028 0.00022 1.91074 A10 1.90684 0.00001 0.00001 -0.00014 -0.00013 1.90670 A11 1.90684 0.00001 0.00001 -0.00014 -0.00013 1.90670 A12 1.85096 -0.00000 0.00028 -0.00026 0.00002 1.85099 A13 1.97554 -0.00017 -0.00010 -0.00057 -0.00067 1.97487 A14 1.90472 0.00007 0.00003 0.00031 0.00034 1.90506 A15 1.90472 0.00007 0.00003 0.00031 0.00034 1.90506 A16 1.91487 0.00003 -0.00013 0.00011 -0.00002 1.91485 A17 1.91487 0.00003 -0.00013 0.00011 -0.00002 1.91485 A18 1.84450 -0.00002 0.00033 -0.00024 0.00009 1.84458 A19 2.18481 0.00007 -0.00022 0.00070 0.00047 2.18529 A20 2.02656 -0.00001 0.00005 -0.00009 -0.00005 2.02652 A21 2.07181 -0.00006 0.00018 -0.00060 -0.00043 2.07138 A22 2.12409 -0.00013 -0.00000 -0.00075 -0.00075 2.12334 A23 2.12772 0.00013 -0.00011 0.00093 0.00083 2.12855 A24 2.03138 -0.00000 0.00011 -0.00019 -0.00008 2.03130 A25 2.16532 -0.00024 -0.00017 -0.00069 -0.00087 2.16446 A26 2.01503 0.00032 0.00028 0.00130 0.00158 2.01661 A27 2.10283 -0.00009 -0.00011 -0.00061 -0.00072 2.10212 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.01096 -0.00002 -0.00014 -0.00000 -0.00014 -1.01109 D3 1.01096 0.00002 0.00014 0.00000 0.00014 1.01109 D4 1.02175 0.00005 0.00014 0.00039 0.00053 1.02229 D5 -3.13079 0.00003 0.00001 0.00039 0.00040 -3.13040 D6 -1.10888 0.00006 0.00028 0.00039 0.00067 -1.10821 D7 -1.02175 -0.00005 -0.00014 -0.00039 -0.00053 -1.02229 D8 1.10888 -0.00006 -0.00028 -0.00039 -0.00067 1.10821 D9 3.13079 -0.00003 -0.00001 -0.00039 -0.00040 3.13040 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 -0.98702 -0.00002 -0.00017 0.00001 -0.00016 -0.98718 D13 2.15457 -0.00002 -0.00017 0.00001 -0.00016 2.15441 D14 0.98702 0.00002 0.00017 -0.00001 0.00016 0.98718 D15 -2.15457 0.00002 0.00017 -0.00001 0.00016 -2.15441 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 -1.00387 -0.00003 -0.00021 -0.00003 -0.00024 -1.00411 D18 1.00387 0.00003 0.00021 0.00003 0.00024 1.00411 D19 1.00889 0.00000 0.00017 -0.00023 -0.00006 1.00883 D20 -3.13657 -0.00003 -0.00004 -0.00026 -0.00030 -3.13687 D21 -1.12883 0.00003 0.00039 -0.00021 0.00018 -1.12865 D22 -1.00889 -0.00000 -0.00017 0.00023 0.00006 -1.00883 D23 1.12883 -0.00003 -0.00039 0.00021 -0.00018 1.12865 D24 3.13657 0.00003 0.00004 0.00026 0.00030 3.13687 D25 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 1.00953 0.00001 0.00013 -0.00008 0.00004 1.00957 D28 -2.13207 0.00001 0.00013 -0.00008 0.00004 -2.13202 D29 -1.00953 -0.00001 -0.00013 0.00008 -0.00004 -1.00957 D30 2.13207 -0.00001 -0.00013 0.00008 -0.00004 2.13202 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.005706 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-2.003593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048737 0.000000 -0.009954 2 6 0 0.008242 0.000000 1.519622 3 6 0 1.440696 0.000000 2.068441 4 6 0 1.498575 0.000000 3.583027 5 6 0 2.616244 0.000000 4.309382 6 1 0 2.590441 0.000000 5.395591 7 1 0 3.602830 0.000000 3.848826 8 1 0 0.537753 0.000000 4.100362 9 1 0 1.977074 -0.876373 1.676774 10 1 0 1.977074 0.876373 1.676774 11 1 0 -0.528092 0.878421 1.906473 12 1 0 -0.528092 -0.878421 1.906473 13 6 0 -1.460730 -0.000000 -0.572669 14 8 0 -1.718256 -0.000000 -1.755209 15 1 0 -2.280434 -0.000000 0.184475 16 1 0 0.471059 -0.875353 -0.425052 17 1 0 0.471059 0.875353 -0.425052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530638 0.000000 3 C 2.556978 1.533990 0.000000 4 C 3.911993 2.545335 1.515692 0.000000 5 C 5.075311 3.818957 2.530559 1.332957 0.000000 6 H 6.015412 4.657347 3.520205 2.116024 1.086516 7 H 5.312638 4.283252 2.800820 2.120976 1.088790 8 H 4.151947 2.634501 2.223513 1.091245 2.088975 9 H 2.777947 2.160793 1.099606 2.151928 2.847313 10 H 2.777947 2.160793 1.099606 2.151928 2.847313 11 H 2.161966 1.099514 2.161940 2.773056 4.053695 12 H 2.161966 1.099514 2.161940 2.773056 4.053695 13 C 1.519991 2.556475 3.923485 5.101696 6.360514 14 O 2.415204 3.702070 4.959766 6.232558 7.454338 15 H 2.240151 2.649652 4.170868 5.082427 6.402524 16 H 1.099425 2.182246 2.814950 4.229271 5.270951 17 H 1.099425 2.182246 2.814950 4.229271 5.270951 6 7 8 9 10 6 H 0.000000 7 H 1.848625 0.000000 8 H 2.427168 3.075381 0.000000 9 H 3.869606 2.851127 2.951856 0.000000 10 H 3.869606 2.851127 2.951856 1.752747 0.000000 11 H 4.761388 4.648535 2.592450 3.067234 2.515675 12 H 4.761388 4.648535 2.592450 2.515675 3.067234 13 C 7.213329 6.722296 5.082436 4.200776 4.200776 14 O 8.348582 7.727818 6.275132 5.118789 5.118789 15 H 7.133102 6.931108 4.824556 4.595798 4.595798 16 H 6.256030 5.370313 4.609778 2.585683 3.123187 17 H 6.256030 5.370313 4.609778 3.123187 2.585683 11 12 13 14 15 11 H 0.000000 12 H 1.756843 0.000000 13 C 2.790624 2.790624 0.000000 14 O 3.949181 3.949181 1.210256 0.000000 15 H 2.609138 2.609138 1.115878 2.019510 0.000000 16 H 3.083834 2.536596 2.125992 2.707150 2.951013 17 H 2.536596 3.083834 2.125992 2.707150 2.951013 16 17 16 H 0.000000 17 H 1.750706 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -1.346401 0.331903 0.000000 2 6 0 0.000000 -0.396148 -0.000000 3 6 0 1.200489 0.558814 0.000000 4 6 0 2.534436 -0.160845 -0.000000 5 6 0 3.727908 0.432786 -0.000000 6 1 0 4.650369 -0.141306 -0.000000 7 1 0 3.832475 1.516543 0.000000 8 1 0 2.491863 -1.251259 -0.000000 9 1 0 1.135655 1.219798 -0.876373 10 1 0 1.135655 1.219798 0.876373 11 1 0 0.060707 -1.054647 0.878421 12 1 0 0.060707 -1.054647 -0.878421 13 6 0 -2.548464 -0.598375 -0.000000 14 8 0 -3.697847 -0.219378 0.000000 15 1 0 -2.312786 -1.689081 -0.000000 16 1 0 -1.439841 0.990509 -0.875353 17 1 0 -1.439841 0.990509 0.875353 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7803488 0.7855239 0.7628440 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8955573183 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 125 RedAO= T EigKep= 2.94D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 Initial guess from the checkpoint file: "/scratch/webmo-5066/610477/Gau-32029.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000874 Ang= -0.10 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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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) = -309.843008355 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000056140 0.000000000 -0.000034997 2 6 -0.000034660 -0.000000000 -0.000026384 3 6 0.000025987 0.000000000 0.000042681 4 6 0.000008876 0.000000000 -0.000032755 5 6 0.000016543 0.000000000 -0.000011637 6 1 -0.000015911 -0.000000000 0.000001468 7 1 -0.000000681 -0.000000000 0.000021270 8 1 0.000000467 -0.000000000 0.000018353 9 1 -0.000008303 -0.000004054 0.000001042 10 1 -0.000008303 0.000004054 0.000001042 11 1 0.000014965 0.000007408 -0.000001434 12 1 0.000014965 -0.000007408 -0.000001434 13 6 -0.000055693 -0.000000000 0.000179744 14 8 -0.000027312 -0.000000000 -0.000079660 15 1 0.000057145 0.000000000 -0.000089848 16 1 -0.000022113 0.000008333 0.000006276 17 1 -0.000022113 -0.000008333 0.000006276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179744 RMS 0.000036285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102686 RMS 0.000022111 Search for a local minimum. Step number 5 out of a maximum of 87 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= -2.12D-06 DEPred=-2.00D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-03 DXNew= 8.4853D-01 1.2418D-02 Trust test= 1.06D+00 RLast= 4.14D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01493 0.03293 0.03293 0.03369 0.03738 Eigenvalues --- 0.03823 0.04410 0.04913 0.05170 0.08340 Eigenvalues --- 0.09254 0.09444 0.12242 0.12865 0.12947 Eigenvalues --- 0.14828 0.15103 0.16013 0.16213 0.19400 Eigenvalues --- 0.21211 0.21992 0.22171 0.23648 0.28306 Eigenvalues --- 0.28556 0.29080 0.31986 0.33394 0.34579 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34832 0.34896 0.34927 0.67332 0.84434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.64916082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15767 -0.16084 0.00317 Iteration 1 RMS(Cart)= 0.00051590 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.61D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89249 0.00001 -0.00015 0.00015 -0.00000 2.89248 R2 2.87237 0.00002 -0.00013 0.00019 0.00005 2.87242 R3 2.07761 -0.00002 0.00001 -0.00007 -0.00006 2.07755 R4 2.07761 -0.00002 0.00001 -0.00007 -0.00006 2.07755 R5 2.89882 0.00003 0.00002 0.00010 0.00012 2.89894 R6 2.07778 -0.00000 0.00002 -0.00003 -0.00000 2.07778 R7 2.07778 -0.00000 0.00002 -0.00003 -0.00000 2.07778 R8 2.86424 -0.00000 -0.00011 0.00007 -0.00005 2.86420 R9 2.07795 -0.00000 0.00002 -0.00002 0.00000 2.07796 R10 2.07795 -0.00000 0.00002 -0.00002 0.00000 2.07796 R11 2.51892 0.00001 -0.00003 0.00001 -0.00001 2.51891 R12 2.06215 0.00001 0.00002 0.00001 0.00003 2.06218 R13 2.05322 0.00000 0.00002 -0.00001 0.00001 2.05323 R14 2.05752 -0.00001 0.00001 -0.00004 -0.00002 2.05749 R15 2.28705 0.00008 -0.00010 0.00022 0.00011 2.28717 R16 2.10870 -0.00010 -0.00018 -0.00017 -0.00035 2.10835 A1 1.98726 -0.00002 -0.00030 0.00008 -0.00022 1.98704 A2 1.93874 0.00001 0.00011 -0.00002 0.00009 1.93883 A3 1.93874 0.00001 0.00011 -0.00002 0.00009 1.93883 A4 1.87488 0.00000 0.00003 -0.00008 -0.00005 1.87483 A5 1.87488 0.00000 0.00003 -0.00008 -0.00005 1.87483 A6 1.84195 0.00000 0.00005 0.00012 0.00016 1.84211 A7 1.97391 0.00007 -0.00004 0.00036 0.00031 1.97423 A8 1.91074 -0.00002 0.00003 -0.00007 -0.00004 1.91070 A9 1.91074 -0.00002 0.00003 -0.00007 -0.00004 1.91070 A10 1.90670 -0.00003 -0.00002 -0.00015 -0.00017 1.90654 A11 1.90670 -0.00003 -0.00002 -0.00015 -0.00017 1.90654 A12 1.85099 0.00002 0.00003 0.00007 0.00010 1.85108 A13 1.97487 -0.00001 -0.00012 -0.00002 -0.00014 1.97473 A14 1.90506 -0.00000 0.00006 -0.00007 -0.00001 1.90504 A15 1.90506 -0.00000 0.00006 -0.00007 -0.00001 1.90504 A16 1.91485 0.00001 -0.00002 0.00005 0.00004 1.91488 A17 1.91485 0.00001 -0.00002 0.00005 0.00004 1.91488 A18 1.84458 0.00000 0.00005 0.00006 0.00011 1.84469 A19 2.18529 0.00005 0.00005 0.00019 0.00024 2.18553 A20 2.02652 -0.00001 -0.00000 0.00001 0.00000 2.02652 A21 2.07138 -0.00004 -0.00005 -0.00019 -0.00024 2.07114 A22 2.12334 -0.00003 -0.00012 -0.00014 -0.00026 2.12308 A23 2.12855 0.00004 0.00012 0.00015 0.00027 2.12882 A24 2.03130 -0.00000 -0.00000 -0.00001 -0.00001 2.03129 A25 2.16446 -0.00000 -0.00015 0.00009 -0.00006 2.16439 A26 2.01661 0.00003 0.00028 -0.00002 0.00026 2.01687 A27 2.10212 -0.00003 -0.00012 -0.00007 -0.00019 2.10192 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01109 -0.00000 -0.00003 0.00000 -0.00003 -1.01112 D3 1.01109 0.00000 0.00003 -0.00000 0.00003 1.01112 D4 1.02229 0.00001 0.00010 0.00006 0.00016 1.02245 D5 -3.13040 0.00001 0.00006 0.00006 0.00013 -3.13027 D6 -1.10821 0.00001 0.00013 0.00006 0.00019 -1.10802 D7 -1.02229 -0.00001 -0.00010 -0.00006 -0.00016 -1.02245 D8 1.10821 -0.00001 -0.00013 -0.00006 -0.00019 1.10802 D9 3.13040 -0.00001 -0.00006 -0.00006 -0.00013 3.13027 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 -0.98718 -0.00000 -0.00004 -0.00003 -0.00007 -0.98725 D13 2.15441 -0.00000 -0.00004 -0.00003 -0.00007 2.15434 D14 0.98718 0.00000 0.00004 0.00003 0.00007 0.98725 D15 -2.15441 0.00000 0.00004 0.00003 0.00007 -2.15434 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00411 -0.00000 -0.00006 0.00000 -0.00006 -1.00416 D18 1.00411 0.00000 0.00006 -0.00000 0.00006 1.00416 D19 1.00883 -0.00000 0.00001 -0.00004 -0.00004 1.00880 D20 -3.13687 -0.00001 -0.00005 -0.00004 -0.00009 -3.13696 D21 -1.12865 -0.00000 0.00007 -0.00004 0.00002 -1.12863 D22 -1.00883 0.00000 -0.00001 0.00004 0.00004 -1.00880 D23 1.12865 0.00000 -0.00007 0.00004 -0.00002 1.12863 D24 3.13687 0.00001 0.00005 0.00004 0.00009 3.13696 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 1.00957 0.00001 0.00002 0.00007 0.00009 1.00965 D28 -2.13202 0.00001 0.00002 0.00007 0.00009 -2.13194 D29 -1.00957 -0.00001 -0.00002 -0.00007 -0.00009 -1.00965 D30 2.13202 -0.00001 -0.00002 -0.00007 -0.00009 2.13194 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001887 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-8.245703D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048740 0.000000 -0.010223 2 6 0 0.008632 0.000000 1.519337 3 6 0 1.441112 0.000000 2.068260 4 6 0 1.498691 0.000000 3.582833 5 6 0 2.616035 0.000000 4.309675 6 1 0 2.589471 0.000000 5.395870 7 1 0 3.602936 0.000000 3.849824 8 1 0 0.537753 0.000000 4.099988 9 1 0 1.977482 -0.876410 1.676663 10 1 0 1.977482 0.876410 1.676663 11 1 0 -0.527584 0.878452 1.906278 12 1 0 -0.527584 -0.878452 1.906278 13 6 0 -1.461031 -0.000000 -0.572270 14 8 0 -1.719062 -0.000000 -1.754762 15 1 0 -2.280430 -0.000000 0.184929 16 1 0 0.470772 -0.875383 -0.425530 17 1 0 0.470772 0.875383 -0.425530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530636 0.000000 3 C 2.557294 1.534052 0.000000 4 C 3.912109 2.545249 1.515667 0.000000 5 C 5.075682 3.818970 2.530688 1.332950 0.000000 6 H 6.015480 4.657063 3.520187 2.115870 1.086520 7 H 5.313634 4.283712 2.801330 2.121115 1.088777 8 H 4.151844 2.634336 2.223505 1.091261 2.088833 9 H 2.778355 2.160837 1.099607 2.151934 2.847559 10 H 2.778355 2.160837 1.099607 2.151934 2.847559 11 H 2.161931 1.099513 2.161870 2.772780 4.053435 12 H 2.161931 1.099513 2.161870 2.772780 4.053435 13 C 1.520020 2.556312 3.923625 5.101455 6.360491 14 O 2.415241 3.701980 4.960060 6.232484 7.454560 15 H 2.240205 2.649613 4.170948 5.082077 6.402257 16 H 1.099394 2.182287 2.815465 4.229644 5.271681 17 H 1.099394 2.182287 2.815465 4.229644 5.271681 6 7 8 9 10 6 H 0.000000 7 H 1.848612 0.000000 8 H 2.426697 3.075374 0.000000 9 H 3.869771 2.851811 2.951850 0.000000 10 H 3.869771 2.851811 2.951850 1.752819 0.000000 11 H 4.760774 4.648682 2.592101 3.067184 2.515569 12 H 4.760774 4.648682 2.592101 2.515569 3.067184 13 C 7.212854 6.722996 5.081843 4.201091 4.201091 14 O 8.348353 7.728845 6.274656 5.119298 5.119298 15 H 7.132310 6.931482 4.823882 4.595996 4.595996 16 H 6.256508 5.371723 4.609891 2.586386 3.123807 17 H 6.256508 5.371723 4.609891 3.123807 2.586386 11 12 13 14 15 11 H 0.000000 12 H 1.756904 0.000000 13 C 2.790376 2.790376 0.000000 14 O 3.948989 3.948989 1.210317 0.000000 15 H 2.609058 2.609058 1.115690 2.019291 0.000000 16 H 3.083825 2.536544 2.125956 2.707125 2.950943 17 H 2.536544 3.083825 2.125956 2.707125 2.950943 16 17 16 H 0.000000 17 H 1.750765 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -1.346669 0.331959 0.000000 2 6 0 -0.000000 -0.395592 0.000000 3 6 0 1.200484 0.559475 -0.000000 4 6 0 2.534348 -0.160284 -0.000000 5 6 0 3.728008 0.432954 -0.000000 6 1 0 4.650136 -0.141681 -0.000000 7 1 0 3.833220 1.516636 -0.000000 8 1 0 2.491685 -1.250711 -0.000000 9 1 0 1.135632 1.220410 -0.876410 10 1 0 1.135632 1.220410 0.876410 11 1 0 0.060919 -1.054029 0.878452 12 1 0 0.060919 -1.054029 -0.878452 13 6 0 -2.548203 -0.599050 0.000000 14 8 0 -3.697844 -0.220641 0.000000 15 1 0 -2.312199 -1.689493 0.000000 16 1 0 -1.440508 0.990418 -0.875383 17 1 0 -1.440508 0.990418 0.875383 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7801433 0.7854964 0.7628185 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8925127013 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 125 RedAO= T EigKep= 2.94D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 Initial guess from the checkpoint file: "/scratch/webmo-5066/610477/Gau-32029.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000095 Ang= -0.01 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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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) = -309.843008448 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 0.000009585 0.000000000 -0.000005159 2 6 -0.000002772 -0.000000000 0.000001836 3 6 0.000003085 0.000000000 0.000008246 4 6 -0.000007665 -0.000000000 -0.000018050 5 6 0.000014245 0.000000000 0.000008921 6 1 -0.000002599 -0.000000000 0.000001429 7 1 -0.000001247 -0.000000000 0.000005728 8 1 0.000001486 0.000000000 0.000003019 9 1 -0.000001695 0.000002049 0.000000077 10 1 -0.000001695 -0.000002049 0.000000077 11 1 0.000003098 0.000000695 -0.000001191 12 1 0.000003098 -0.000000695 -0.000001191 13 6 -0.000011788 -0.000000000 0.000006292 14 8 -0.000000905 0.000000000 -0.000009083 15 1 0.000006011 0.000000000 -0.000003806 16 1 -0.000005122 0.000000914 0.000001428 17 1 -0.000005122 -0.000000914 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018050 RMS 0.000005119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018544 RMS 0.000004918 Search for a local minimum. Step number 6 out of a maximum of 87 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 6 DE= -9.33D-08 DEPred=-8.25D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.03D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01493 0.03293 0.03293 0.03368 0.03739 Eigenvalues --- 0.03824 0.04418 0.04911 0.05166 0.08320 Eigenvalues --- 0.09210 0.09438 0.12244 0.12864 0.12946 Eigenvalues --- 0.14382 0.15122 0.16015 0.16228 0.19068 Eigenvalues --- 0.21164 0.21993 0.22286 0.23666 0.28289 Eigenvalues --- 0.28588 0.29104 0.32297 0.33225 0.34640 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34840 0.34902 0.35036 0.67747 0.84128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.93982988D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.16672 -0.16672 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014573 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.92D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89248 0.00001 -0.00000 0.00001 0.00001 2.89250 R2 2.87242 0.00001 0.00001 0.00002 0.00003 2.87245 R3 2.07755 -0.00000 -0.00001 -0.00000 -0.00001 2.07754 R4 2.07755 -0.00000 -0.00001 -0.00000 -0.00001 2.07754 R5 2.89894 0.00001 0.00002 0.00001 0.00003 2.89896 R6 2.07778 -0.00000 -0.00000 -0.00000 -0.00000 2.07778 R7 2.07778 -0.00000 -0.00000 -0.00000 -0.00000 2.07778 R8 2.86420 0.00000 -0.00001 -0.00001 -0.00001 2.86418 R9 2.07796 -0.00000 0.00000 -0.00001 -0.00000 2.07795 R10 2.07796 -0.00000 0.00000 -0.00001 -0.00000 2.07795 R11 2.51891 0.00002 -0.00000 0.00003 0.00002 2.51893 R12 2.06218 -0.00000 0.00001 -0.00000 0.00000 2.06219 R13 2.05323 0.00000 0.00000 0.00000 0.00001 2.05323 R14 2.05749 -0.00000 -0.00000 -0.00001 -0.00001 2.05748 R15 2.28717 0.00001 0.00002 -0.00001 0.00001 2.28718 R16 2.10835 -0.00001 -0.00006 0.00003 -0.00003 2.10832 A1 1.98704 0.00000 -0.00004 0.00003 -0.00001 1.98703 A2 1.93883 -0.00000 0.00002 -0.00000 0.00001 1.93885 A3 1.93883 -0.00000 0.00002 -0.00000 0.00001 1.93885 A4 1.87483 -0.00000 -0.00001 -0.00002 -0.00003 1.87480 A5 1.87483 -0.00000 -0.00001 -0.00002 -0.00003 1.87480 A6 1.84211 0.00000 0.00003 0.00001 0.00003 1.84215 A7 1.97423 0.00002 0.00005 0.00003 0.00008 1.97431 A8 1.91070 -0.00000 -0.00001 -0.00001 -0.00002 1.91068 A9 1.91070 -0.00000 -0.00001 -0.00001 -0.00002 1.91068 A10 1.90654 -0.00001 -0.00003 -0.00001 -0.00003 1.90650 A11 1.90654 -0.00001 -0.00003 -0.00001 -0.00003 1.90650 A12 1.85108 0.00000 0.00002 -0.00000 0.00001 1.85110 A13 1.97473 -0.00001 -0.00002 -0.00002 -0.00004 1.97469 A14 1.90504 0.00000 -0.00000 0.00001 0.00000 1.90505 A15 1.90504 0.00000 -0.00000 0.00001 0.00000 1.90505 A16 1.91488 0.00000 0.00001 0.00001 0.00002 1.91490 A17 1.91488 0.00000 0.00001 0.00001 0.00002 1.91490 A18 1.84469 -0.00000 0.00002 -0.00002 -0.00000 1.84469 A19 2.18553 0.00002 0.00004 0.00006 0.00011 2.18563 A20 2.02652 -0.00001 0.00000 -0.00002 -0.00002 2.02650 A21 2.07114 -0.00001 -0.00004 -0.00004 -0.00008 2.07106 A22 2.12308 -0.00001 -0.00004 -0.00001 -0.00005 2.12302 A23 2.12882 0.00001 0.00005 0.00002 0.00007 2.12889 A24 2.03129 -0.00000 -0.00000 -0.00001 -0.00001 2.03127 A25 2.16439 -0.00000 -0.00001 0.00000 -0.00001 2.16438 A26 2.01687 -0.00000 0.00004 -0.00004 -0.00000 2.01687 A27 2.10192 0.00000 -0.00003 0.00004 0.00001 2.10193 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01112 0.00000 -0.00001 0.00001 0.00000 -1.01112 D3 1.01112 -0.00000 0.00001 -0.00001 -0.00000 1.01112 D4 1.02245 0.00000 0.00003 0.00000 0.00003 1.02248 D5 -3.13027 0.00000 0.00002 0.00001 0.00003 -3.13024 D6 -1.10802 0.00000 0.00003 -0.00000 0.00003 -1.10799 D7 -1.02245 -0.00000 -0.00003 -0.00000 -0.00003 -1.02248 D8 1.10802 -0.00000 -0.00003 0.00000 -0.00003 1.10799 D9 3.13027 -0.00000 -0.00002 -0.00001 -0.00003 3.13024 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 -0.98725 0.00000 -0.00001 0.00000 -0.00001 -0.98726 D13 2.15434 0.00000 -0.00001 0.00000 -0.00001 2.15433 D14 0.98725 -0.00000 0.00001 -0.00000 0.00001 0.98726 D15 -2.15434 -0.00000 0.00001 -0.00000 0.00001 -2.15433 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00416 -0.00000 -0.00001 0.00001 -0.00000 -1.00417 D18 1.00416 0.00000 0.00001 -0.00001 0.00000 1.00417 D19 1.00880 -0.00000 -0.00001 -0.00000 -0.00001 1.00879 D20 -3.13696 -0.00000 -0.00002 0.00000 -0.00001 -3.13697 D21 -1.12863 -0.00000 0.00000 -0.00001 -0.00001 -1.12864 D22 -1.00880 0.00000 0.00001 0.00000 0.00001 -1.00879 D23 1.12863 0.00000 -0.00000 0.00001 0.00001 1.12864 D24 3.13696 0.00000 0.00002 -0.00000 0.00001 3.13697 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 1.00965 0.00000 0.00001 -0.00000 0.00001 1.00967 D28 -2.13194 0.00000 0.00001 -0.00000 0.00001 -2.13193 D29 -1.00965 -0.00000 -0.00001 0.00000 -0.00001 -1.00967 D30 2.13194 -0.00000 -0.00001 0.00000 -0.00001 2.13193 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-3.668260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,13) 1.52 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3329 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0865 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2103 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1157 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.8491 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0868 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0868 -DE/DX = 0.0 ! ! A4 A(13,1,16) 107.4198 -DE/DX = 0.0 ! ! A5 A(13,1,17) 107.4198 -DE/DX = 0.0 ! ! A6 A(16,1,17) 105.5452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1148 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.4748 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.4748 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.2366 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.2366 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.0592 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1438 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.1508 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.1508 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.7147 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.7147 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.6931 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.2215 -DE/DX = 0.0 ! ! A20 A(3,4,8) 116.111 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.6675 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6434 -DE/DX = 0.0 ! ! A23 A(4,5,7) 121.9723 -DE/DX = 0.0 ! ! A24 A(6,5,7) 116.3843 -DE/DX = 0.0 ! ! A25 A(1,13,14) 124.0105 -DE/DX = 0.0 ! ! A26 A(1,13,15) 115.5582 -DE/DX = 0.0 ! ! A27 A(14,13,15) 120.4312 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.9332 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.9332 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 58.582 -DE/DX = 0.0 ! ! D5 D(16,1,2,11) -179.3512 -DE/DX = 0.0 ! ! D6 D(16,1,2,12) -63.4848 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -58.582 -DE/DX = 0.0 ! ! D8 D(17,1,2,11) 63.4848 -DE/DX = 0.0 ! ! D9 D(17,1,2,12) 179.3512 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) 0.0 -DE/DX = 0.0 ! ! D12 D(16,1,13,14) -56.5653 -DE/DX = 0.0 ! ! D13 D(16,1,13,15) 123.4347 -DE/DX = 0.0 ! ! D14 D(17,1,13,14) 56.5653 -DE/DX = 0.0 ! ! D15 D(17,1,13,15) -123.4347 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -57.5344 -DE/DX = 0.0 ! ! D18 D(1,2,3,10) 57.5344 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) 57.7999 -DE/DX = 0.0 ! ! D20 D(11,2,3,9) -179.7344 -DE/DX = 0.0 ! ! D21 D(11,2,3,10) -64.6657 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -57.7999 -DE/DX = 0.0 ! ! D23 D(12,2,3,9) 64.6657 -DE/DX = 0.0 ! ! D24 D(12,2,3,10) 179.7344 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 57.849 -DE/DX = 0.0 ! ! D28 D(9,3,4,8) -122.151 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) -57.849 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) 122.151 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D33 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048740 0.000000 -0.010223 2 6 0 0.008632 0.000000 1.519337 3 6 0 1.441112 0.000000 2.068260 4 6 0 1.498691 0.000000 3.582833 5 6 0 2.616035 0.000000 4.309675 6 1 0 2.589471 0.000000 5.395870 7 1 0 3.602936 0.000000 3.849824 8 1 0 0.537753 0.000000 4.099988 9 1 0 1.977482 -0.876410 1.676663 10 1 0 1.977482 0.876410 1.676663 11 1 0 -0.527584 0.878452 1.906278 12 1 0 -0.527584 -0.878452 1.906278 13 6 0 -1.461031 -0.000000 -0.572270 14 8 0 -1.719062 -0.000000 -1.754762 15 1 0 -2.280430 -0.000000 0.184929 16 1 0 0.470772 -0.875383 -0.425530 17 1 0 0.470772 0.875383 -0.425530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530636 0.000000 3 C 2.557294 1.534052 0.000000 4 C 3.912109 2.545249 1.515667 0.000000 5 C 5.075682 3.818970 2.530688 1.332950 0.000000 6 H 6.015480 4.657063 3.520187 2.115870 1.086520 7 H 5.313634 4.283712 2.801330 2.121115 1.088777 8 H 4.151844 2.634336 2.223505 1.091261 2.088833 9 H 2.778355 2.160837 1.099607 2.151934 2.847559 10 H 2.778355 2.160837 1.099607 2.151934 2.847559 11 H 2.161931 1.099513 2.161870 2.772780 4.053435 12 H 2.161931 1.099513 2.161870 2.772780 4.053435 13 C 1.520020 2.556312 3.923625 5.101455 6.360491 14 O 2.415241 3.701980 4.960060 6.232484 7.454560 15 H 2.240205 2.649613 4.170948 5.082077 6.402257 16 H 1.099394 2.182287 2.815465 4.229644 5.271681 17 H 1.099394 2.182287 2.815465 4.229644 5.271681 6 7 8 9 10 6 H 0.000000 7 H 1.848612 0.000000 8 H 2.426697 3.075374 0.000000 9 H 3.869771 2.851811 2.951850 0.000000 10 H 3.869771 2.851811 2.951850 1.752819 0.000000 11 H 4.760774 4.648682 2.592101 3.067184 2.515569 12 H 4.760774 4.648682 2.592101 2.515569 3.067184 13 C 7.212854 6.722996 5.081843 4.201091 4.201091 14 O 8.348353 7.728845 6.274656 5.119298 5.119298 15 H 7.132310 6.931482 4.823882 4.595996 4.595996 16 H 6.256508 5.371723 4.609891 2.586386 3.123807 17 H 6.256508 5.371723 4.609891 3.123807 2.586386 11 12 13 14 15 11 H 0.000000 12 H 1.756904 0.000000 13 C 2.790376 2.790376 0.000000 14 O 3.948989 3.948989 1.210317 0.000000 15 H 2.609058 2.609058 1.115690 2.019291 0.000000 16 H 3.083825 2.536544 2.125956 2.707125 2.950943 17 H 2.536544 3.083825 2.125956 2.707125 2.950943 16 17 16 H 0.000000 17 H 1.750765 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -1.346669 0.331959 -0.000000 2 6 0 0.000000 -0.395592 0.000000 3 6 0 1.200484 0.559475 -0.000000 4 6 0 2.534348 -0.160284 0.000000 5 6 0 3.728008 0.432954 0.000000 6 1 0 4.650136 -0.141681 0.000000 7 1 0 3.833220 1.516636 -0.000000 8 1 0 2.491685 -1.250711 0.000000 9 1 0 1.135632 1.220410 -0.876410 10 1 0 1.135632 1.220410 0.876410 11 1 0 0.060919 -1.054029 0.878452 12 1 0 0.060919 -1.054029 -0.878452 13 6 0 -2.548203 -0.599050 -0.000000 14 8 0 -3.697844 -0.220641 -0.000000 15 1 0 -2.312199 -1.689493 0.000000 16 1 0 -1.440508 0.990418 -0.875383 17 1 0 -1.440508 0.990418 0.875383 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7801433 0.7854964 0.7628185 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14949 -10.27929 -10.20040 -10.19927 -10.19634 Alpha occ. eigenvalues -- -10.19325 -10.18047 -1.04576 -0.81893 -0.77246 Alpha occ. eigenvalues -- -0.70489 -0.61553 -0.58472 -0.55832 -0.48533 Alpha occ. eigenvalues -- -0.46678 -0.45992 -0.43229 -0.42582 -0.42487 Alpha occ. eigenvalues -- -0.37214 -0.37157 -0.35964 -0.34338 -0.34209 Alpha occ. eigenvalues -- -0.25601 -0.25239 Alpha virt. eigenvalues -- -0.02674 0.01277 0.08854 0.11113 0.11685 Alpha virt. eigenvalues -- 0.12508 0.13466 0.14750 0.17046 0.18290 Alpha virt. eigenvalues -- 0.19197 0.20411 0.20801 0.24660 0.26085 Alpha virt. eigenvalues -- 0.30352 0.33764 0.34470 0.49248 0.52294 Alpha virt. eigenvalues -- 0.52422 0.54270 0.55577 0.57697 0.59019 Alpha virt. eigenvalues -- 0.64035 0.64631 0.66174 0.67825 0.69558 Alpha virt. eigenvalues -- 0.70154 0.72493 0.74245 0.80423 0.81245 Alpha virt. eigenvalues -- 0.84329 0.84862 0.85117 0.86743 0.88069 Alpha virt. eigenvalues -- 0.90287 0.92282 0.93342 0.94656 0.96098 Alpha virt. eigenvalues -- 0.96495 0.98233 0.99965 1.06060 1.08876 Alpha virt. eigenvalues -- 1.14749 1.19768 1.23976 1.32594 1.42892 Alpha virt. eigenvalues -- 1.47025 1.51586 1.52920 1.61154 1.66446 Alpha virt. eigenvalues -- 1.69524 1.72815 1.73846 1.79581 1.81777 Alpha virt. eigenvalues -- 1.81822 1.91672 1.92894 1.93803 1.95301 Alpha virt. eigenvalues -- 2.00203 2.00588 2.08928 2.09144 2.17066 Alpha virt. eigenvalues -- 2.19681 2.20097 2.21105 2.31724 2.34623 Alpha virt. eigenvalues -- 2.34879 2.47663 2.48816 2.56514 2.60554 Alpha virt. eigenvalues -- 2.66267 2.67305 2.82154 2.86918 2.94180 Alpha virt. eigenvalues -- 2.98521 3.87431 4.08282 4.11452 4.20270 Alpha virt. eigenvalues -- 4.27368 4.41283 4.54957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359492 0.296929 -0.032962 0.002628 -0.000126 0.000001 2 C 0.296929 5.044826 0.368716 -0.027786 0.002497 -0.000143 3 C -0.032962 0.368716 5.023887 0.379586 -0.037216 0.004585 4 C 0.002628 -0.027786 0.379586 4.788527 0.672635 -0.020380 5 C -0.000126 0.002497 -0.037216 0.672635 5.025240 0.364420 6 H 0.000001 -0.000143 0.004585 -0.020380 0.364420 0.562501 7 H 0.000002 0.000156 -0.010389 -0.037813 0.370446 -0.043474 8 H 0.000215 -0.003635 -0.063995 0.374824 -0.046048 -0.008370 9 H -0.003124 -0.039377 0.371276 -0.035612 -0.006024 -0.000085 10 H -0.003124 -0.039377 0.371276 -0.035612 -0.006024 -0.000085 11 H -0.041413 0.377016 -0.039760 -0.001630 0.000241 -0.000001 12 H -0.041413 0.377016 -0.039760 -0.001630 0.000241 -0.000001 13 C 0.285555 -0.011631 0.002048 -0.000029 0.000001 -0.000000 14 O -0.067746 0.002727 -0.000044 0.000000 -0.000000 0.000000 15 H -0.130457 0.011085 -0.000122 0.000022 0.000000 0.000000 16 H 0.357020 -0.034979 -0.002793 0.000036 0.000001 0.000000 17 H 0.357020 -0.034979 -0.002793 0.000036 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000215 -0.003124 -0.003124 -0.041413 -0.041413 2 C 0.000156 -0.003635 -0.039377 -0.039377 0.377016 0.377016 3 C -0.010389 -0.063995 0.371276 0.371276 -0.039760 -0.039760 4 C -0.037813 0.374824 -0.035612 -0.035612 -0.001630 -0.001630 5 C 0.370446 -0.046048 -0.006024 -0.006024 0.000241 0.000241 6 H -0.043474 -0.008370 -0.000085 -0.000085 -0.000001 -0.000001 7 H 0.576125 0.006021 0.001997 0.001997 0.000007 0.000007 8 H 0.006021 0.601813 0.003851 0.003851 0.002342 0.002342 9 H 0.001997 0.003851 0.585445 -0.036161 0.005654 -0.005520 10 H 0.001997 0.003851 -0.036161 0.585445 -0.005520 0.005654 11 H 0.000007 0.002342 0.005654 -0.005520 0.595994 -0.039514 12 H 0.000007 0.002342 -0.005520 0.005654 -0.039514 0.595994 13 C 0.000000 -0.000001 0.000003 0.000003 -0.002552 -0.002552 14 O 0.000000 0.000000 -0.000000 -0.000000 0.000038 0.000038 15 H -0.000000 0.000002 0.000007 0.000007 0.003035 0.003035 16 H 0.000000 0.000009 0.004877 -0.000582 0.005078 -0.004154 17 H 0.000000 0.000009 -0.000582 0.004877 -0.004154 0.005078 13 14 15 16 17 1 C 0.285555 -0.067746 -0.130457 0.357020 0.357020 2 C -0.011631 0.002727 0.011085 -0.034979 -0.034979 3 C 0.002048 -0.000044 -0.000122 -0.002793 -0.002793 4 C -0.000029 0.000000 0.000022 0.000036 0.000036 5 C 0.000001 -0.000000 0.000000 0.000001 0.000001 6 H -0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 0.000000 0.000000 8 H -0.000001 0.000000 0.000002 0.000009 0.000009 9 H 0.000003 -0.000000 0.000007 0.004877 -0.000582 10 H 0.000003 -0.000000 0.000007 -0.000582 0.004877 11 H -0.002552 0.000038 0.003035 0.005078 -0.004154 12 H -0.002552 0.000038 0.003035 -0.004154 0.005078 13 C 4.621498 0.555650 0.350029 -0.023990 -0.023990 14 O 0.555650 7.953261 -0.055823 -0.000298 -0.000298 15 H 0.350029 -0.055823 0.705085 0.004823 0.004823 16 H -0.023990 -0.000298 0.004823 0.544336 -0.024651 17 H -0.023990 -0.000298 0.004823 -0.024651 0.544336 Mulliken charges: 1 1 C -0.338497 2 C -0.289063 3 C -0.291538 4 C -0.057801 5 C -0.340286 6 H 0.141033 7 H 0.134920 8 H 0.126772 9 H 0.153374 10 H 0.153374 11 H 0.145140 12 H 0.145140 13 C 0.249957 14 O -0.387505 15 H 0.104448 16 H 0.175267 17 H 0.175267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012036 2 C 0.001217 3 C 0.015209 4 C 0.068971 5 C -0.064333 13 C 0.354405 14 O -0.387505 Electronic spatial extent (au): = 1428.2921 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4703 Y= -0.1716 Z= -0.0000 Tot= 2.4762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3477 YY= -41.0703 ZZ= -43.4002 XY= 0.4069 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7417 YY= 6.5358 ZZ= 4.2059 XY= 0.4069 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.6708 YYY= -0.6085 ZZZ= -0.0000 XYY= -3.4422 XXY= -0.1788 XXZ= 0.0000 XZZ= -12.0880 YZZ= 0.2964 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1882.4984 YYYY= -138.8460 ZZZZ= -62.3751 XXXY= -82.3434 XXXZ= -0.0000 YYYX= -66.5773 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -284.2579 XXZZ= -297.0737 YYZZ= -32.5823 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -24.9013 N-N= 2.708925127013D+02 E-N=-1.261278234773D+03 KE= 3.068618442000D+02 Symmetry A' KE= 2.951119768697D+02 Symmetry A" KE= 1.174986733038D+01 B after Tr= 0.012011 -0.000000 -0.000598 Rot= 0.999999 0.000000 0.001336 0.000000 Ang= 0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 C,1,B12,2,A11,3,D10,0 O,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53063603 B2=1.53405218 B3=1.51566728 B4=1.33294977 B5=1.0865201 B6=1.08877723 B7=1.09126095 B8=1.09960662 B9=1.09960662 B10=1.0995128 B11=1.0995128 B12=1.52002017 B13=1.21031707 B14=1.1156904 B15=1.09939424 B16=1.09939424 A1=113.11479257 A2=113.14384072 A3=125.2215016 A4=121.64343737 A5=121.97229563 A6=116.11096145 A7=109.15083944 A8=109.15083944 A9=109.47483079 A10=109.47483079 A11=113.84910636 A12=124.01054041 A13=115.55823497 A14=111.08684146 A15=111.08684146 D1=180. D2=180. D3=180. D4=0. D5=0. D6=-57.5343781 D7=57.5343781 D8=122.06680626 D9=-122.06680626 D10=180. D11=180. D12=0. D13=58.58197578 D14=-58.58197578 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C6H10O1\AVANAARTSEN\09-Apr- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10O\\0,1\C,-0 .0487404935,0.0000000024,-0.0102229621\C,0.0086317979,0.0000000009,1.5 193374546\C,1.44111224,0.0000000067,2.0682599288\C,1.4986913377,0.0000 000052,3.5828331233\C,2.6160347616,0.0000000094,4.3096747524\H,2.58947 13561,0.0000000081,5.3958700895\H,3.6029357006,0.0000000144,3.84982435 63\H,0.5377534458,0.0000000003,4.0999876765\H,1.9774821349,-0.87640960 51,1.6766628779\H,1.977482127,0.8764096242,1.6766628799\H,-0.527584400 4,0.8784519304,1.906277753\H,-0.5275843925,-0.8784519344,1.9062777509\ C,-1.4610308739,-0.0000000034,-0.5722702773\O,-1.7190619731,-0.0000000 032,-1.7547622927\H,-2.2804295758,-0.0000000079,0.184929053\H,0.470771 6222,-0.8753825664,-0.4255303481\H,0.4707716144,0.8753825768,-0.425530 3461\\Version=ES64L-G16RevB.01\State=1-A'\HF=-309.8430084\RMSD=5.546e- 09\RMSF=5.119e-06\Dipole=0.4355347,0.,0.8714455\Quadrupole=1.8094311,3 .1269655,-4.9363966,0.,-5.4741037,0.\PG=CS [SG(C6H4O1),X(H6)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 4 minutes 33.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 33.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:10:10 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610477/Gau-32029.chk" ------ C6H10O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0487404935,0.0000000024,-0.0102229621 C,0,0.0086317979,0.0000000009,1.5193374546 C,0,1.44111224,0.0000000067,2.0682599288 C,0,1.4986913377,0.0000000052,3.5828331233 C,0,2.6160347616,0.0000000094,4.3096747524 H,0,2.5894713561,0.0000000081,5.3958700895 H,0,3.6029357006,0.0000000144,3.8498243563 H,0,0.5377534458,0.0000000003,4.0999876765 H,0,1.9774821349,-0.8764096051,1.6766628779 H,0,1.977482127,0.8764096242,1.6766628799 H,0,-0.5275844004,0.8784519304,1.906277753 H,0,-0.5275843925,-0.8784519344,1.9062777509 C,0,-1.4610308739,-0.0000000034,-0.5722702773 O,0,-1.7190619731,-0.0000000032,-1.7547622927 H,0,-2.2804295758,-0.0000000079,0.184929053 H,0,0.4707716222,-0.8753825664,-0.4255303481 H,0,0.4707716144,0.8753825768,-0.4255303461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.52 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5341 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5157 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3329 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.2103 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1157 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.8491 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.0868 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.0868 calculate D2E/DX2 analytically ! ! A4 A(13,1,16) 107.4198 calculate D2E/DX2 analytically ! ! A5 A(13,1,17) 107.4198 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 105.5452 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.1148 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.4748 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.4748 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 109.2366 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.2366 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.0592 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1438 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.1508 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.1508 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.7147 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 109.7147 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 105.6931 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 125.2215 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 116.111 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 118.6675 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6434 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 121.9723 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 116.3843 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 124.0105 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 115.5582 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 120.4312 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -57.9332 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 57.9332 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 58.582 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,11) -179.3512 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,12) -63.4848 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -58.582 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,11) 63.4848 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,12) 179.3512 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(16,1,13,14) -56.5653 calculate D2E/DX2 analytically ! ! D13 D(16,1,13,15) 123.4347 calculate D2E/DX2 analytically ! ! D14 D(17,1,13,14) 56.5653 calculate D2E/DX2 analytically ! ! D15 D(17,1,13,15) -123.4347 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -57.5344 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,10) 57.5344 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,4) 57.7999 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,9) -179.7344 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,10) -64.6657 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) -57.7999 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,9) 64.6657 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,10) 179.7344 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 57.849 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,8) -122.151 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,5) -57.849 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,8) 122.151 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D33 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048740 0.000000 -0.010223 2 6 0 0.008632 0.000000 1.519337 3 6 0 1.441112 0.000000 2.068260 4 6 0 1.498691 0.000000 3.582833 5 6 0 2.616035 0.000000 4.309675 6 1 0 2.589471 0.000000 5.395870 7 1 0 3.602936 0.000000 3.849824 8 1 0 0.537753 0.000000 4.099988 9 1 0 1.977482 -0.876410 1.676663 10 1 0 1.977482 0.876410 1.676663 11 1 0 -0.527584 0.878452 1.906278 12 1 0 -0.527584 -0.878452 1.906278 13 6 0 -1.461031 -0.000000 -0.572270 14 8 0 -1.719062 -0.000000 -1.754762 15 1 0 -2.280430 -0.000000 0.184929 16 1 0 0.470772 -0.875383 -0.425530 17 1 0 0.470772 0.875383 -0.425530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530636 0.000000 3 C 2.557294 1.534052 0.000000 4 C 3.912109 2.545249 1.515667 0.000000 5 C 5.075682 3.818970 2.530688 1.332950 0.000000 6 H 6.015480 4.657063 3.520187 2.115870 1.086520 7 H 5.313634 4.283712 2.801330 2.121115 1.088777 8 H 4.151844 2.634336 2.223505 1.091261 2.088833 9 H 2.778355 2.160837 1.099607 2.151934 2.847559 10 H 2.778355 2.160837 1.099607 2.151934 2.847559 11 H 2.161931 1.099513 2.161870 2.772780 4.053435 12 H 2.161931 1.099513 2.161870 2.772780 4.053435 13 C 1.520020 2.556312 3.923625 5.101455 6.360491 14 O 2.415241 3.701980 4.960060 6.232484 7.454560 15 H 2.240205 2.649613 4.170948 5.082077 6.402257 16 H 1.099394 2.182287 2.815465 4.229644 5.271681 17 H 1.099394 2.182287 2.815465 4.229644 5.271681 6 7 8 9 10 6 H 0.000000 7 H 1.848612 0.000000 8 H 2.426697 3.075374 0.000000 9 H 3.869771 2.851811 2.951850 0.000000 10 H 3.869771 2.851811 2.951850 1.752819 0.000000 11 H 4.760774 4.648682 2.592101 3.067184 2.515569 12 H 4.760774 4.648682 2.592101 2.515569 3.067184 13 C 7.212854 6.722996 5.081843 4.201091 4.201091 14 O 8.348353 7.728845 6.274656 5.119298 5.119298 15 H 7.132310 6.931482 4.823882 4.595996 4.595996 16 H 6.256508 5.371723 4.609891 2.586386 3.123807 17 H 6.256508 5.371723 4.609891 3.123807 2.586386 11 12 13 14 15 11 H 0.000000 12 H 1.756904 0.000000 13 C 2.790376 2.790376 0.000000 14 O 3.948989 3.948989 1.210317 0.000000 15 H 2.609058 2.609058 1.115690 2.019291 0.000000 16 H 3.083825 2.536544 2.125956 2.707125 2.950943 17 H 2.536544 3.083825 2.125956 2.707125 2.950943 16 17 16 H 0.000000 17 H 1.750765 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] 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 -1.346669 0.331959 0.000000 2 6 0 -0.000000 -0.395592 0.000000 3 6 0 1.200484 0.559475 -0.000000 4 6 0 2.534348 -0.160284 -0.000000 5 6 0 3.728008 0.432954 -0.000000 6 1 0 4.650136 -0.141681 -0.000000 7 1 0 3.833220 1.516636 -0.000000 8 1 0 2.491685 -1.250711 0.000000 9 1 0 1.135632 1.220410 -0.876410 10 1 0 1.135632 1.220410 0.876410 11 1 0 0.060919 -1.054029 0.878452 12 1 0 0.060919 -1.054029 -0.878452 13 6 0 -2.548203 -0.599050 0.000000 14 8 0 -3.697844 -0.220641 0.000000 15 1 0 -2.312199 -1.689493 0.000000 16 1 0 -1.440508 0.990418 -0.875383 17 1 0 -1.440508 0.990418 0.875383 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7801433 0.7854964 0.7628185 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8925127013 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 125 RedAO= T EigKep= 2.94D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 Initial guess from the checkpoint file: "/scratch/webmo-5066/610477/Gau-32029.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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) = -309.843008448 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=47256897. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 5.88D-15 2.22D-09 XBig12= 6.74D+01 4.82D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.88D-15 2.22D-09 XBig12= 1.57D+01 1.04D+00. 45 vectors produced by pass 2 Test12= 5.88D-15 2.22D-09 XBig12= 1.22D-01 6.03D-02. 45 vectors produced by pass 3 Test12= 5.88D-15 2.22D-09 XBig12= 4.91D-04 4.30D-03. 45 vectors produced by pass 4 Test12= 5.88D-15 2.22D-09 XBig12= 5.29D-07 1.01D-04. 24 vectors produced by pass 5 Test12= 5.88D-15 2.22D-09 XBig12= 3.80D-10 2.70D-06. 3 vectors produced by pass 6 Test12= 5.88D-15 2.22D-09 XBig12= 2.37D-13 6.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 252 with 45 vectors. Isotropic polarizability for W= 0.000000 64.52 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14949 -10.27929 -10.20040 -10.19927 -10.19634 Alpha occ. eigenvalues -- -10.19325 -10.18047 -1.04576 -0.81893 -0.77246 Alpha occ. eigenvalues -- -0.70489 -0.61553 -0.58472 -0.55832 -0.48533 Alpha occ. eigenvalues -- -0.46678 -0.45992 -0.43229 -0.42582 -0.42487 Alpha occ. eigenvalues -- -0.37214 -0.37157 -0.35964 -0.34338 -0.34209 Alpha occ. eigenvalues -- -0.25601 -0.25239 Alpha virt. eigenvalues -- -0.02674 0.01277 0.08854 0.11113 0.11685 Alpha virt. eigenvalues -- 0.12508 0.13466 0.14750 0.17046 0.18290 Alpha virt. eigenvalues -- 0.19197 0.20411 0.20801 0.24660 0.26085 Alpha virt. eigenvalues -- 0.30352 0.33764 0.34470 0.49248 0.52294 Alpha virt. eigenvalues -- 0.52422 0.54270 0.55577 0.57697 0.59019 Alpha virt. eigenvalues -- 0.64035 0.64631 0.66174 0.67825 0.69558 Alpha virt. eigenvalues -- 0.70154 0.72493 0.74245 0.80423 0.81245 Alpha virt. eigenvalues -- 0.84329 0.84862 0.85117 0.86743 0.88069 Alpha virt. eigenvalues -- 0.90287 0.92282 0.93342 0.94656 0.96098 Alpha virt. eigenvalues -- 0.96495 0.98233 0.99965 1.06060 1.08876 Alpha virt. eigenvalues -- 1.14749 1.19768 1.23976 1.32594 1.42892 Alpha virt. eigenvalues -- 1.47025 1.51586 1.52920 1.61154 1.66446 Alpha virt. eigenvalues -- 1.69524 1.72815 1.73846 1.79581 1.81777 Alpha virt. eigenvalues -- 1.81822 1.91672 1.92894 1.93803 1.95301 Alpha virt. eigenvalues -- 2.00203 2.00588 2.08928 2.09144 2.17066 Alpha virt. eigenvalues -- 2.19681 2.20097 2.21105 2.31724 2.34623 Alpha virt. eigenvalues -- 2.34879 2.47663 2.48816 2.56514 2.60554 Alpha virt. eigenvalues -- 2.66267 2.67305 2.82154 2.86918 2.94180 Alpha virt. eigenvalues -- 2.98521 3.87431 4.08282 4.11452 4.20270 Alpha virt. eigenvalues -- 4.27368 4.41283 4.54957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359492 0.296929 -0.032962 0.002628 -0.000126 0.000001 2 C 0.296929 5.044826 0.368716 -0.027786 0.002497 -0.000143 3 C -0.032962 0.368716 5.023887 0.379586 -0.037216 0.004585 4 C 0.002628 -0.027786 0.379586 4.788527 0.672635 -0.020380 5 C -0.000126 0.002497 -0.037216 0.672635 5.025240 0.364420 6 H 0.000001 -0.000143 0.004585 -0.020380 0.364420 0.562501 7 H 0.000002 0.000156 -0.010389 -0.037813 0.370446 -0.043474 8 H 0.000215 -0.003635 -0.063995 0.374824 -0.046048 -0.008370 9 H -0.003124 -0.039377 0.371276 -0.035612 -0.006024 -0.000085 10 H -0.003124 -0.039377 0.371276 -0.035612 -0.006024 -0.000085 11 H -0.041413 0.377016 -0.039760 -0.001630 0.000241 -0.000001 12 H -0.041413 0.377016 -0.039760 -0.001630 0.000241 -0.000001 13 C 0.285555 -0.011631 0.002048 -0.000029 0.000001 -0.000000 14 O -0.067746 0.002727 -0.000044 0.000000 -0.000000 0.000000 15 H -0.130457 0.011085 -0.000122 0.000022 0.000000 0.000000 16 H 0.357020 -0.034979 -0.002793 0.000036 0.000001 0.000000 17 H 0.357020 -0.034979 -0.002793 0.000036 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000215 -0.003124 -0.003124 -0.041413 -0.041413 2 C 0.000156 -0.003635 -0.039377 -0.039377 0.377016 0.377016 3 C -0.010389 -0.063995 0.371276 0.371276 -0.039760 -0.039760 4 C -0.037813 0.374824 -0.035612 -0.035612 -0.001630 -0.001630 5 C 0.370446 -0.046048 -0.006024 -0.006024 0.000241 0.000241 6 H -0.043474 -0.008370 -0.000085 -0.000085 -0.000001 -0.000001 7 H 0.576125 0.006021 0.001997 0.001997 0.000007 0.000007 8 H 0.006021 0.601813 0.003851 0.003851 0.002342 0.002342 9 H 0.001997 0.003851 0.585445 -0.036161 0.005654 -0.005520 10 H 0.001997 0.003851 -0.036161 0.585445 -0.005520 0.005654 11 H 0.000007 0.002342 0.005654 -0.005520 0.595994 -0.039514 12 H 0.000007 0.002342 -0.005520 0.005654 -0.039514 0.595994 13 C 0.000000 -0.000001 0.000003 0.000003 -0.002552 -0.002552 14 O 0.000000 0.000000 -0.000000 -0.000000 0.000038 0.000038 15 H -0.000000 0.000002 0.000007 0.000007 0.003035 0.003035 16 H 0.000000 0.000009 0.004877 -0.000582 0.005078 -0.004154 17 H 0.000000 0.000009 -0.000582 0.004877 -0.004154 0.005078 13 14 15 16 17 1 C 0.285555 -0.067746 -0.130457 0.357020 0.357020 2 C -0.011631 0.002727 0.011085 -0.034979 -0.034979 3 C 0.002048 -0.000044 -0.000122 -0.002793 -0.002793 4 C -0.000029 0.000000 0.000022 0.000036 0.000036 5 C 0.000001 -0.000000 0.000000 0.000001 0.000001 6 H -0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 0.000000 0.000000 8 H -0.000001 0.000000 0.000002 0.000009 0.000009 9 H 0.000003 -0.000000 0.000007 0.004877 -0.000582 10 H 0.000003 -0.000000 0.000007 -0.000582 0.004877 11 H -0.002552 0.000038 0.003035 0.005078 -0.004154 12 H -0.002552 0.000038 0.003035 -0.004154 0.005078 13 C 4.621498 0.555650 0.350029 -0.023990 -0.023990 14 O 0.555650 7.953261 -0.055823 -0.000298 -0.000298 15 H 0.350029 -0.055823 0.705085 0.004823 0.004823 16 H -0.023990 -0.000298 0.004823 0.544336 -0.024651 17 H -0.023990 -0.000298 0.004823 -0.024651 0.544336 Mulliken charges: 1 1 C -0.338497 2 C -0.289064 3 C -0.291539 4 C -0.057801 5 C -0.340285 6 H 0.141033 7 H 0.134920 8 H 0.126772 9 H 0.153374 10 H 0.153374 11 H 0.145140 12 H 0.145140 13 C 0.249957 14 O -0.387505 15 H 0.104448 16 H 0.175267 17 H 0.175267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012036 2 C 0.001217 3 C 0.015209 4 C 0.068971 5 C -0.064333 13 C 0.354405 14 O -0.387505 APT charges: 1 1 C -0.049666 2 C 0.136292 3 C 0.131262 4 C 0.050608 5 C -0.104020 6 H 0.010908 7 H 0.018478 8 H -0.004465 9 H -0.053930 10 H -0.053930 11 H -0.043618 12 H -0.043618 13 C 0.773101 14 O -0.654589 15 H -0.086049 16 H -0.013381 17 H -0.013381 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076429 2 C 0.049056 3 C 0.023402 4 C 0.046143 5 C -0.074634 13 C 0.687052 14 O -0.654589 Electronic spatial extent (au): = 1428.2921 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4703 Y= -0.1716 Z= -0.0000 Tot= 2.4762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3477 YY= -41.0703 ZZ= -43.4002 XY= 0.4069 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7417 YY= 6.5358 ZZ= 4.2059 XY= 0.4069 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.6708 YYY= -0.6085 ZZZ= -0.0000 XYY= -3.4422 XXY= -0.1788 XXZ= -0.0000 XZZ= -12.0880 YZZ= 0.2964 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1882.4981 YYYY= -138.8460 ZZZZ= -62.3751 XXXY= -82.3433 XXXZ= 0.0000 YYYX= -66.5773 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -284.2579 XXZZ= -297.0737 YYZZ= -32.5823 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -24.9013 N-N= 2.708925127013D+02 E-N=-1.261278237703D+03 KE= 3.068618449421D+02 Symmetry A' KE= 2.951119773818D+02 Symmetry A" KE= 1.174986756032D+01 Exact polarizability: 91.080 4.342 60.684 -0.000 0.000 41.793 Approx polarizability: 114.929 4.260 87.419 0.000 -0.000 61.731 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 --- -120.6769 -82.1033 -3.2359 -0.7286 -0.0007 0.0004 Low frequencies --- 0.0006 1.4465 75.1820 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.6201381 9.2194576 51.5950005 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 -- -120.6769 -82.1031 75.1819 Red. masses -- 1.9172 2.5511 3.2877 Frc consts -- 0.0164 0.0101 0.0109 IR Inten -- 0.4070 11.5544 0.4394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 -0.00 -0.11 0.00 -0.00 0.17 2 6 0.00 0.00 0.07 0.00 -0.00 0.05 0.00 -0.00 0.30 3 6 0.00 0.00 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 4 6 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 -0.06 5 6 0.00 0.00 0.18 -0.00 0.00 0.01 -0.00 0.00 -0.17 6 1 0.00 -0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.29 7 1 0.00 0.00 0.58 -0.00 0.00 -0.07 -0.00 0.00 -0.16 8 1 0.00 0.00 -0.58 0.00 0.00 0.14 0.00 0.00 -0.09 9 1 -0.08 -0.13 -0.22 0.01 -0.06 -0.05 -0.12 -0.09 0.00 10 1 0.08 0.13 -0.22 -0.01 0.06 -0.05 0.12 0.09 0.00 11 1 0.03 0.12 0.16 -0.04 0.09 0.12 0.02 0.16 0.42 12 1 -0.03 -0.12 0.16 0.04 -0.09 0.12 -0.02 -0.16 0.42 13 6 -0.00 -0.00 0.01 -0.00 0.00 -0.23 -0.00 0.00 -0.12 14 8 -0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 -0.16 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.83 -0.00 -0.00 -0.35 16 1 0.03 -0.05 -0.04 0.11 -0.08 -0.18 0.14 0.05 0.19 17 1 -0.03 0.05 -0.04 -0.11 0.08 -0.18 -0.14 -0.05 0.19 4 5 6 A' A" A' Frequencies -- 108.4696 122.8152 279.6144 Red. masses -- 4.0407 1.8147 3.1311 Frc consts -- 0.0280 0.0161 0.1442 IR Inten -- 2.6153 0.0237 3.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.16 0.00 0.00 -0.00 -0.17 0.01 0.22 0.00 2 6 0.02 -0.24 -0.00 0.00 -0.00 0.06 -0.10 0.01 0.00 3 6 -0.03 -0.17 -0.00 -0.00 -0.00 0.18 0.03 -0.19 0.00 4 6 0.07 0.02 0.00 0.00 0.00 -0.07 0.04 -0.16 -0.00 5 6 -0.04 0.25 0.00 -0.00 0.00 -0.04 -0.10 0.12 -0.00 6 1 0.08 0.43 0.00 0.00 0.00 -0.26 0.07 0.39 -0.00 7 1 -0.26 0.27 -0.00 -0.00 0.00 0.20 -0.42 0.15 0.00 8 1 0.26 0.01 0.00 0.00 0.00 -0.32 0.19 -0.16 -0.00 9 1 -0.10 -0.18 0.00 -0.05 0.18 0.32 0.08 -0.18 0.01 10 1 -0.10 -0.18 -0.00 0.05 -0.18 0.32 0.08 -0.18 -0.01 11 1 0.02 -0.23 0.00 -0.12 0.03 0.09 -0.24 -0.00 -0.00 12 1 0.02 -0.23 -0.00 0.12 -0.03 0.09 -0.24 -0.00 0.00 13 6 -0.08 0.02 0.00 -0.00 0.00 0.04 0.10 0.12 -0.00 14 8 -0.01 0.24 -0.00 -0.00 0.00 0.01 0.02 -0.13 0.00 15 1 -0.27 -0.02 0.00 -0.00 -0.00 0.23 0.30 0.16 -0.00 16 1 0.13 -0.15 0.00 0.03 -0.23 -0.35 0.05 0.21 -0.01 17 1 0.13 -0.15 -0.00 -0.03 0.23 -0.35 0.05 0.21 0.01 7 8 9 A' A' A" Frequencies -- 324.8168 466.4019 567.0397 Red. masses -- 5.8123 2.6584 1.3106 Frc consts -- 0.3613 0.3407 0.2483 IR Inten -- 0.0457 2.6958 10.3243 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 -0.00 0.05 0.08 -0.00 0.00 -0.00 0.01 2 6 0.03 -0.06 -0.00 -0.08 -0.17 0.00 0.00 -0.00 0.02 3 6 -0.19 0.07 0.00 -0.14 -0.07 0.00 0.00 0.00 -0.02 4 6 -0.30 0.01 -0.00 0.01 0.19 -0.00 -0.00 -0.00 -0.16 5 6 -0.29 -0.05 0.00 0.14 -0.03 0.00 -0.00 -0.00 0.05 6 1 -0.31 -0.08 -0.00 -0.06 -0.35 0.00 -0.00 0.00 0.65 7 1 -0.27 -0.06 0.00 0.53 -0.07 0.00 -0.00 -0.00 -0.35 8 1 -0.39 0.01 -0.00 0.04 0.19 -0.00 -0.00 -0.00 0.34 9 1 -0.24 0.05 -0.01 -0.29 -0.07 0.01 -0.12 0.29 0.21 10 1 -0.24 0.05 0.01 -0.29 -0.07 -0.01 0.12 -0.29 0.21 11 1 0.08 -0.05 0.01 -0.16 -0.16 0.01 0.04 0.06 0.07 12 1 0.08 -0.05 -0.01 -0.16 -0.16 -0.01 -0.04 -0.06 0.07 13 6 0.25 -0.00 0.00 0.04 0.12 0.00 -0.00 0.00 0.00 14 8 0.29 0.07 -0.00 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 15 1 0.22 -0.01 0.00 0.17 0.14 -0.00 0.00 0.00 -0.04 16 1 0.19 -0.03 -0.00 0.17 0.09 -0.01 0.01 -0.05 -0.03 17 1 0.19 -0.03 0.00 0.17 0.09 0.01 -0.01 0.05 -0.03 10 11 12 A' A" A" Frequencies -- 568.0490 670.0903 779.1180 Red. masses -- 4.0183 1.1698 1.2341 Frc consts -- 0.7640 0.3095 0.4414 IR Inten -- 13.9996 3.4733 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 0.00 0.00 0.00 -0.10 -0.00 -0.00 0.05 2 6 -0.23 0.09 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.07 3 6 -0.06 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 4 6 0.08 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 5 6 0.11 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.07 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.24 7 1 0.21 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.11 8 1 0.16 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 9 1 -0.04 -0.07 0.01 0.02 0.06 0.05 0.16 0.33 0.17 10 1 -0.04 -0.07 -0.01 -0.02 -0.06 0.05 -0.16 -0.33 0.17 11 1 -0.34 0.07 -0.01 -0.12 0.26 0.20 0.11 0.39 0.21 12 1 -0.34 0.07 0.01 0.12 -0.26 0.20 -0.11 -0.39 0.21 13 6 0.10 -0.19 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 14 8 0.23 0.13 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.02 15 1 -0.02 -0.21 -0.00 0.00 0.00 0.37 0.00 0.00 -0.28 16 1 -0.43 -0.05 -0.01 -0.01 0.47 0.27 -0.16 -0.11 -0.03 17 1 -0.43 -0.05 0.01 0.01 -0.47 0.27 0.16 0.11 -0.03 13 14 15 A' A" A" Frequencies -- 918.8342 924.1981 940.2314 Red. masses -- 2.0119 1.2870 1.3732 Frc consts -- 1.0007 0.6477 0.7153 IR Inten -- 3.6734 8.3569 23.6203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.02 2 6 -0.07 -0.06 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.01 3 6 -0.11 0.17 0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.04 4 6 0.08 -0.09 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.07 5 6 0.12 -0.07 -0.00 0.00 -0.00 0.07 0.00 -0.00 -0.15 6 1 0.48 0.50 0.00 0.00 0.00 -0.43 0.00 0.00 0.59 7 1 -0.49 -0.00 0.00 -0.00 -0.00 -0.20 -0.00 0.00 0.64 8 1 -0.19 -0.08 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.06 9 1 -0.20 0.14 -0.01 0.00 0.24 0.10 0.07 0.11 0.05 10 1 -0.20 0.14 0.01 -0.00 -0.24 0.10 -0.07 -0.11 0.05 11 1 -0.01 -0.05 0.01 0.27 -0.12 -0.07 0.15 -0.03 -0.02 12 1 -0.01 -0.05 -0.01 -0.27 0.12 -0.07 -0.15 0.03 -0.02 13 6 0.03 0.06 0.00 0.00 0.00 -0.09 0.00 0.00 -0.05 14 8 0.01 -0.01 -0.00 0.00 -0.00 0.03 0.00 0.00 0.01 15 1 0.08 0.07 -0.00 0.00 0.00 0.44 0.00 0.00 0.22 16 1 0.05 -0.03 0.00 0.34 -0.05 -0.05 0.18 -0.04 -0.03 17 1 0.05 -0.03 -0.00 -0.34 0.05 -0.05 -0.18 0.04 -0.03 16 17 18 A' A" A' Frequencies -- 1021.7974 1026.7982 1066.9072 Red. masses -- 3.3786 1.0672 3.1840 Frc consts -- 2.0783 0.6629 2.1354 IR Inten -- 30.7836 12.7636 14.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.13 -0.00 -0.00 -0.00 -0.01 -0.12 0.26 0.00 2 6 -0.00 0.16 0.00 0.00 -0.00 0.00 0.19 -0.18 -0.00 3 6 -0.16 -0.07 -0.00 0.00 0.00 -0.01 0.07 -0.02 0.00 4 6 0.02 -0.02 -0.00 -0.00 0.00 -0.07 -0.04 0.09 0.00 5 6 0.06 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.00 6 1 0.16 0.14 -0.00 -0.00 -0.00 -0.34 0.18 0.22 0.00 7 1 -0.09 -0.00 0.00 0.00 -0.00 0.53 -0.36 -0.03 -0.00 8 1 0.02 -0.03 0.00 -0.00 0.00 0.77 -0.36 0.10 -0.00 9 1 -0.27 -0.06 0.01 -0.06 -0.00 -0.00 -0.17 -0.05 -0.00 10 1 -0.27 -0.06 -0.01 0.06 0.00 -0.00 -0.17 -0.05 0.00 11 1 -0.11 0.16 0.01 -0.03 -0.02 -0.01 0.12 -0.18 0.01 12 1 -0.11 0.16 -0.01 0.03 0.02 -0.01 0.12 -0.18 -0.01 13 6 -0.11 -0.24 0.00 0.00 0.00 0.01 -0.04 -0.14 -0.00 14 8 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.00 15 1 -0.35 -0.29 -0.00 0.00 0.00 -0.02 -0.06 -0.14 -0.00 16 1 0.36 0.11 -0.02 -0.02 0.01 0.00 -0.30 0.21 -0.02 17 1 0.36 0.11 0.02 0.02 -0.01 0.00 -0.30 0.21 0.02 19 20 21 A' A" A' Frequencies -- 1072.1011 1114.9188 1160.0067 Red. masses -- 2.4342 1.6977 2.3752 Frc consts -- 1.6485 1.2434 1.8831 IR Inten -- 10.3759 0.0163 2.7949 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.00 0.00 -0.00 0.11 0.05 -0.12 -0.00 2 6 -0.20 -0.12 0.00 -0.00 0.00 -0.11 0.01 0.13 0.00 3 6 0.20 0.11 -0.00 0.00 -0.00 0.13 0.08 -0.18 -0.00 4 6 -0.03 0.06 0.00 -0.00 0.00 -0.09 -0.07 0.18 0.00 5 6 -0.03 -0.01 -0.00 0.00 -0.00 0.02 0.05 -0.09 0.00 6 1 -0.02 0.01 -0.00 0.00 0.00 0.05 0.28 0.30 -0.00 7 1 -0.10 -0.00 0.00 -0.00 -0.00 -0.06 -0.45 -0.03 -0.00 8 1 -0.25 0.08 0.00 -0.00 0.00 0.11 -0.54 0.20 -0.00 9 1 0.32 0.13 0.00 0.40 -0.27 -0.10 -0.01 -0.15 0.03 10 1 0.32 0.13 -0.00 -0.40 0.27 -0.10 -0.01 -0.15 -0.03 11 1 -0.41 -0.14 0.00 0.11 0.28 0.09 -0.16 0.09 -0.01 12 1 -0.41 -0.14 -0.00 -0.11 -0.28 0.09 -0.16 0.09 0.01 13 6 -0.03 -0.09 0.00 0.00 -0.00 -0.11 0.02 0.08 0.00 14 8 0.01 0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.02 -0.00 15 1 -0.11 -0.11 -0.00 0.00 -0.00 0.37 0.01 0.08 -0.00 16 1 0.28 0.02 -0.02 0.05 -0.21 -0.07 -0.11 -0.11 0.02 17 1 0.28 0.02 0.02 -0.05 0.21 -0.07 -0.11 -0.11 -0.02 22 23 24 A" A' A" Frequencies -- 1193.9229 1264.8441 1305.6473 Red. masses -- 1.3108 1.3057 1.2236 Frc consts -- 1.1009 1.2307 1.2290 IR Inten -- 0.1756 14.8097 0.5267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.10 0.01 -0.00 -0.00 -0.00 0.04 2 6 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 -0.12 3 6 -0.00 0.00 0.04 -0.05 -0.06 -0.00 0.00 -0.00 0.03 4 6 0.00 -0.00 -0.04 -0.03 0.05 0.00 -0.00 0.00 0.03 5 6 -0.00 0.00 0.01 0.03 -0.02 0.00 -0.00 -0.00 -0.00 6 1 -0.00 -0.00 0.02 0.10 0.10 -0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.02 -0.08 -0.01 -0.00 -0.00 -0.00 0.01 8 1 0.00 -0.00 0.04 0.00 0.05 0.00 0.00 0.00 -0.02 9 1 0.37 -0.05 -0.03 0.34 -0.01 0.00 -0.44 -0.09 -0.01 10 1 -0.37 0.05 -0.03 0.34 -0.01 -0.00 0.44 0.09 -0.01 11 1 0.30 -0.02 -0.02 0.42 0.05 -0.00 -0.09 0.22 0.05 12 1 -0.30 0.02 -0.02 0.42 0.05 0.00 0.09 -0.22 0.05 13 6 0.00 0.00 0.13 -0.01 -0.03 0.00 0.00 -0.00 0.04 14 8 -0.00 -0.00 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.01 15 1 0.00 0.00 -0.37 0.12 0.00 -0.00 0.00 0.00 -0.09 16 1 0.38 0.21 0.04 0.40 0.08 -0.00 0.47 -0.01 -0.02 17 1 -0.38 -0.21 0.04 0.40 0.08 0.00 -0.47 0.01 -0.02 25 26 27 A' A" A' Frequencies -- 1338.1207 1346.1526 1355.3927 Red. masses -- 1.3147 1.0668 1.3083 Frc consts -- 1.3869 1.1390 1.4161 IR Inten -- 4.0278 0.0889 1.7915 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.00 0.00 0.00 -0.05 -0.07 -0.03 -0.00 2 6 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.00 3 6 -0.07 0.02 0.00 -0.00 -0.00 0.05 0.09 0.01 0.00 4 6 -0.02 0.07 0.00 -0.00 -0.00 0.01 0.03 0.06 0.00 5 6 -0.01 -0.08 -0.00 0.00 0.00 -0.00 -0.05 -0.07 0.00 6 1 0.07 0.06 0.00 0.00 0.00 0.00 -0.09 -0.12 -0.00 7 1 -0.26 -0.05 -0.00 0.00 0.00 0.00 -0.37 -0.05 0.00 8 1 0.67 0.05 0.00 -0.00 -0.00 0.00 0.60 0.04 0.00 9 1 0.34 0.04 -0.01 -0.30 -0.12 -0.01 -0.36 -0.01 0.01 10 1 0.34 0.04 0.01 0.30 0.12 -0.01 -0.36 -0.01 -0.01 11 1 0.00 -0.02 0.01 0.57 0.07 0.00 -0.08 0.01 -0.01 12 1 0.00 -0.02 -0.01 -0.57 -0.07 0.00 -0.08 0.01 0.01 13 6 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 14 8 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 15 1 -0.14 -0.02 -0.00 -0.00 -0.00 0.01 0.14 0.02 0.00 16 1 -0.31 -0.05 -0.01 -0.24 0.05 0.01 0.27 0.04 0.01 17 1 -0.31 -0.05 0.01 0.24 -0.05 0.01 0.27 0.04 -0.01 28 29 30 A' A' A' Frequencies -- 1418.0937 1444.1926 1473.8831 Red. masses -- 1.5392 1.2239 1.2234 Frc consts -- 1.8237 1.5040 1.5658 IR Inten -- 0.1719 4.2754 1.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.00 0.06 -0.01 -0.00 -0.00 0.01 0.00 2 6 0.17 0.02 0.00 -0.02 -0.00 0.00 -0.02 0.00 0.00 3 6 -0.09 0.01 -0.00 0.00 0.00 -0.00 0.07 0.00 -0.00 4 6 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.11 -0.01 -0.00 5 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.00 6 1 0.10 0.13 -0.00 0.01 0.02 -0.00 0.38 0.58 -0.00 7 1 0.13 -0.01 -0.00 0.02 -0.00 -0.00 0.60 -0.07 0.00 8 1 0.05 -0.01 0.00 0.00 -0.00 0.00 0.28 -0.03 -0.00 9 1 0.28 0.01 -0.02 0.00 0.00 0.00 -0.14 -0.01 0.01 10 1 0.28 0.01 0.02 0.00 0.00 -0.00 -0.14 -0.01 -0.01 11 1 -0.54 -0.08 -0.02 0.04 0.01 0.01 0.04 0.00 -0.00 12 1 -0.54 -0.08 0.02 0.04 0.01 -0.01 0.04 0.00 0.00 13 6 -0.01 -0.01 -0.00 -0.04 -0.07 -0.00 0.00 0.00 0.00 14 8 -0.00 0.01 0.00 -0.05 0.06 0.00 0.00 -0.00 -0.00 15 1 0.19 0.02 0.00 0.96 0.11 0.00 -0.03 -0.00 0.00 16 1 0.22 0.09 0.06 -0.13 -0.03 -0.00 0.01 -0.04 -0.04 17 1 0.22 0.09 -0.06 -0.13 -0.03 0.00 0.01 -0.04 0.04 31 32 33 A' A' A' Frequencies -- 1477.8046 1506.8808 1530.8947 Red. masses -- 1.0836 1.0744 1.0931 Frc consts -- 1.3942 1.4374 1.5093 IR Inten -- 7.7810 1.3638 2.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 2 6 -0.03 -0.00 0.00 0.00 0.02 0.00 0.01 -0.08 0.00 3 6 0.01 0.01 0.00 -0.00 -0.07 -0.00 0.00 -0.03 -0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 1 0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.03 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 8 1 0.02 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 9 1 -0.01 -0.06 -0.05 -0.03 0.52 0.42 -0.01 0.15 0.13 10 1 -0.01 -0.06 0.05 -0.03 0.52 -0.42 -0.01 0.15 -0.13 11 1 0.06 -0.04 -0.03 0.01 -0.17 -0.13 -0.07 0.51 0.42 12 1 0.06 -0.04 0.03 0.01 -0.17 0.13 -0.07 0.51 -0.42 13 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.10 0.53 0.44 -0.02 0.04 0.04 0.00 0.06 0.05 17 1 -0.10 0.53 -0.44 -0.02 0.04 -0.04 0.00 0.06 -0.05 34 35 36 A' A' A' Frequencies -- 1728.5560 1834.5942 2880.9308 Red. masses -- 4.5310 10.5617 1.0831 Frc consts -- 7.9764 20.9443 5.2966 IR Inten -- 4.9392 181.6507 113.5267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.06 0.01 -0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 3 6 -0.07 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.40 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.34 -0.16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.00 0.47 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 0.46 -0.28 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.35 0.20 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.06 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.06 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.02 0.01 -0.00 0.02 -0.01 -0.01 -0.00 -0.02 0.02 12 1 0.02 0.01 0.00 0.02 -0.01 0.01 -0.00 -0.02 -0.02 13 6 0.00 0.00 -0.00 0.71 -0.18 -0.00 0.01 -0.08 0.00 14 8 -0.00 0.00 0.00 -0.47 0.15 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.31 -0.32 0.00 -0.19 0.98 -0.00 16 1 -0.00 -0.00 0.00 0.10 0.03 0.01 -0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.10 0.03 -0.01 -0.00 -0.00 -0.00 37 38 39 A' A' A' Frequencies -- 3019.3981 3026.5377 3037.1156 Red. masses -- 1.0592 1.0600 1.0601 Frc consts -- 5.6896 5.7206 5.7613 IR Inten -- 1.0155 28.8326 30.6245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.03 0.00 -0.01 0.06 -0.00 2 6 0.00 -0.04 0.00 -0.01 0.05 -0.00 -0.00 0.02 0.00 3 6 -0.00 0.06 -0.00 -0.00 0.04 0.00 -0.00 0.01 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 7 1 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 0.01 0.00 9 1 0.03 -0.33 0.47 0.02 -0.22 0.32 0.00 -0.08 0.11 10 1 0.03 -0.33 -0.47 0.02 -0.22 -0.32 0.00 -0.08 -0.11 11 1 -0.02 0.23 -0.33 0.03 -0.30 0.43 0.01 -0.13 0.18 12 1 -0.02 0.23 0.33 0.03 -0.30 -0.43 0.01 -0.13 -0.18 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 0.02 -0.00 0.00 -0.03 0.00 0.00 -0.02 -0.00 16 1 0.00 -0.01 0.02 -0.02 0.15 -0.21 0.05 -0.38 0.53 17 1 0.00 -0.01 -0.02 -0.02 0.15 0.21 0.05 -0.38 -0.53 40 41 42 A" A" A" Frequencies -- 3041.4848 3059.9459 3078.3095 Red. masses -- 1.1011 1.1030 1.1033 Frc consts -- 6.0015 6.0851 6.1601 IR Inten -- 1.3683 12.4956 51.9737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.00 -0.00 -0.06 0.00 -0.00 -0.07 2 6 -0.00 0.00 0.06 -0.00 0.00 0.05 -0.00 -0.00 -0.06 3 6 0.00 -0.00 -0.07 -0.00 -0.00 0.05 -0.00 -0.00 -0.03 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.03 -0.33 0.43 -0.02 0.24 -0.31 0.01 -0.12 0.16 10 1 -0.03 0.33 0.43 0.02 -0.24 -0.31 -0.01 0.12 0.16 11 1 -0.03 0.25 -0.33 -0.02 0.22 -0.29 0.03 -0.26 0.34 12 1 0.03 -0.25 -0.33 0.02 -0.22 -0.29 -0.03 0.26 0.34 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.01 -0.08 0.11 0.03 -0.28 0.36 0.04 -0.32 0.41 17 1 -0.01 0.08 0.11 -0.03 0.28 0.36 -0.04 0.32 0.41 43 44 45 A' A' A' Frequencies -- 3139.4381 3154.7571 3234.0890 Red. masses -- 1.0823 1.0679 1.1152 Frc consts -- 6.2848 6.2620 6.8721 IR Inten -- 19.8261 7.4425 19.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.08 0.00 0.01 0.03 -0.00 0.00 0.01 0.00 5 6 -0.02 -0.00 0.00 -0.05 -0.05 -0.00 -0.05 0.08 0.00 6 1 0.21 -0.14 0.00 0.45 -0.30 0.00 0.68 -0.42 -0.00 7 1 0.01 0.16 -0.00 0.07 0.79 -0.00 -0.06 -0.57 -0.00 8 1 0.04 0.95 0.00 -0.01 -0.26 0.00 -0.01 -0.11 -0.00 9 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 10 1 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 1 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 101.503187 2297.580536 2365.885514 X 0.996067 -0.088607 0.000000 Y 0.088607 0.996067 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.85331 0.03770 0.03661 Rotational constants (GHZ): 17.78014 0.78550 0.76282 2 imaginary frequencies ignored. Zero-point vibrational energy 383393.4 (Joules/Mol) 91.63323 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.17 156.06 176.70 402.30 467.34 (Kelvin) 671.05 815.84 817.30 964.11 1120.98 1322.00 1329.71 1352.78 1470.14 1477.33 1535.04 1542.51 1604.12 1668.99 1717.79 1819.83 1878.54 1925.26 1936.81 1950.11 2040.32 2077.87 2120.59 2126.23 2168.07 2202.62 2487.01 2639.57 4145.02 4344.24 4354.51 4369.73 4376.02 4402.58 4429.00 4516.95 4538.99 4653.13 Zero-point correction= 0.146027 (Hartree/Particle) Thermal correction to Energy= 0.153124 Thermal correction to Enthalpy= 0.154068 Thermal correction to Gibbs Free Energy= 0.114142 Sum of electronic and zero-point Energies= -309.696982 Sum of electronic and thermal Energies= -309.689884 Sum of electronic and thermal Enthalpies= -309.688940 Sum of electronic and thermal Free Energies= -309.728866 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.087 24.896 84.032 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.803 Vibrational 94.309 18.934 16.569 Vibration 1 0.599 1.966 4.013 Vibration 2 0.606 1.942 3.296 Vibration 3 0.610 1.930 3.056 Vibration 4 0.680 1.711 1.536 Vibration 5 0.709 1.626 1.286 Vibration 6 0.824 1.325 0.748 Vibration 7 0.923 1.103 0.510 Vibration 8 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.314957D-52 -52.501748 -120.889743 Total V=0 0.463318D+15 14.665879 33.769434 Vib (Bot) 0.310281D-65 -65.508245 -150.838309 Vib (Bot) 1 0.274125D+01 0.437949 1.008415 Vib (Bot) 2 0.188880D+01 0.276186 0.635943 Vib (Bot) 3 0.166284D+01 0.220852 0.508530 Vib (Bot) 4 0.687735D+00 -0.162579 -0.374352 Vib (Bot) 5 0.577058D+00 -0.238781 -0.549813 Vib (Bot) 6 0.362744D+00 -0.440400 -1.014059 Vib (Bot) 7 0.272212D+00 -0.565093 -1.301175 Vib (Bot) 8 0.271458D+00 -0.566297 -1.303947 Vib (V=0) 0.456438D+02 1.659382 3.820868 Vib (V=0) 1 0.328648D+01 0.516731 1.189817 Vib (V=0) 2 0.245386D+01 0.389850 0.897663 Vib (V=0) 3 0.223639D+01 0.349548 0.804863 Vib (V=0) 4 0.135028D+01 0.130424 0.300314 Vib (V=0) 5 0.126354D+01 0.101590 0.233919 Vib (V=0) 6 0.111772D+01 0.048335 0.111294 Vib (V=0) 7 0.106930D+01 0.029098 0.067002 Vib (V=0) 8 0.106894D+01 0.028952 0.066665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.265900D+06 5.424718 12.490874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009608 0.000000000 -0.000005183 2 6 -0.000002772 -0.000000000 0.000001816 3 6 0.000003123 0.000000000 0.000008229 4 6 -0.000007620 -0.000000000 -0.000018024 5 6 0.000014265 0.000000000 0.000008909 6 1 -0.000002606 -0.000000000 0.000001422 7 1 -0.000001270 -0.000000000 0.000005736 8 1 0.000001455 0.000000000 0.000003027 9 1 -0.000001706 0.000002055 0.000000079 10 1 -0.000001706 -0.000002055 0.000000079 11 1 0.000003089 0.000000711 -0.000001181 12 1 0.000003089 -0.000000711 -0.000001181 13 6 -0.000011802 -0.000000000 0.000006288 14 8 -0.000000902 0.000000000 -0.000009089 15 1 0.000006010 0.000000000 -0.000003798 16 1 -0.000005127 0.000000919 0.000001437 17 1 -0.000005127 -0.000000919 0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018024 RMS 0.000005119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018549 RMS 0.000004919 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 --- -0.00252 -0.00095 0.00197 0.00291 0.01917 Eigenvalues --- 0.03111 0.03187 0.03608 0.03915 0.04050 Eigenvalues --- 0.04154 0.04220 0.04450 0.05051 0.07270 Eigenvalues --- 0.07786 0.08196 0.09924 0.10863 0.11195 Eigenvalues --- 0.12342 0.12971 0.13263 0.14260 0.15276 Eigenvalues --- 0.16134 0.18126 0.20960 0.23054 0.27237 Eigenvalues --- 0.28554 0.29577 0.30192 0.31757 0.32293 Eigenvalues --- 0.32530 0.32823 0.33350 0.33579 0.33887 Eigenvalues --- 0.35019 0.35786 0.36405 0.64139 0.88810 Eigenvalue 1 is -2.52D-03 should be greater than 0.000000 Eigenvector: D28 D30 D26 D27 D29 1 -0.41797 -0.41797 -0.40918 -0.40332 -0.40332 D25 D32 D31 D34 D33 1 -0.39453 -0.02829 -0.02736 -0.01330 -0.01236 Eigenvalue 2 is -9.48D-04 should be greater than 0.000000 Eigenvector: D15 D13 D14 D12 D11 1 -0.42753 -0.42753 -0.40807 -0.40807 -0.39410 D10 D1 D2 D3 A2 1 -0.37463 -0.03847 -0.03740 -0.03740 -0.01927 Angle between quadratic step and forces= 33.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017240 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.45D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89248 0.00001 0.00000 0.00002 0.00002 2.89250 R2 2.87242 0.00001 0.00000 0.00004 0.00004 2.87246 R3 2.07755 -0.00000 0.00000 -0.00001 -0.00001 2.07754 R4 2.07755 -0.00000 0.00000 -0.00001 -0.00001 2.07754 R5 2.89894 0.00001 0.00000 0.00003 0.00003 2.89897 R6 2.07778 -0.00000 0.00000 -0.00000 -0.00000 2.07777 R7 2.07778 -0.00000 0.00000 -0.00000 -0.00000 2.07777 R8 2.86420 0.00000 0.00000 -0.00001 -0.00001 2.86418 R9 2.07796 -0.00000 0.00000 -0.00001 -0.00001 2.07795 R10 2.07796 -0.00000 0.00000 -0.00001 -0.00001 2.07795 R11 2.51891 0.00002 0.00000 0.00003 0.00003 2.51894 R12 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06219 R13 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R14 2.05749 -0.00000 0.00000 -0.00001 -0.00001 2.05748 R15 2.28717 0.00001 0.00000 0.00001 0.00001 2.28718 R16 2.10835 -0.00001 0.00000 -0.00002 -0.00002 2.10832 A1 1.98704 0.00000 0.00000 -0.00001 -0.00001 1.98703 A2 1.93883 -0.00000 0.00000 0.00001 0.00001 1.93884 A3 1.93883 -0.00000 0.00000 0.00001 0.00001 1.93884 A4 1.87483 -0.00000 0.00000 -0.00003 -0.00003 1.87480 A5 1.87483 -0.00000 0.00000 -0.00003 -0.00003 1.87480 A6 1.84211 0.00000 0.00000 0.00005 0.00005 1.84216 A7 1.97423 0.00002 0.00000 0.00009 0.00009 1.97432 A8 1.91070 -0.00000 0.00000 -0.00002 -0.00002 1.91068 A9 1.91070 -0.00000 0.00000 -0.00002 -0.00002 1.91068 A10 1.90654 -0.00001 0.00000 -0.00004 -0.00004 1.90650 A11 1.90654 -0.00001 0.00000 -0.00004 -0.00004 1.90650 A12 1.85108 0.00000 0.00000 0.00002 0.00002 1.85111 A13 1.97473 -0.00001 0.00000 -0.00006 -0.00006 1.97467 A14 1.90504 0.00000 0.00000 0.00001 0.00001 1.90505 A15 1.90504 0.00000 0.00000 0.00001 0.00001 1.90505 A16 1.91488 0.00000 0.00000 0.00002 0.00002 1.91491 A17 1.91488 0.00000 0.00000 0.00002 0.00002 1.91491 A18 1.84469 -0.00000 0.00000 0.00000 0.00000 1.84469 A19 2.18553 0.00002 0.00000 0.00013 0.00013 2.18566 A20 2.02652 -0.00001 0.00000 -0.00003 -0.00003 2.02649 A21 2.07114 -0.00001 0.00000 -0.00010 -0.00010 2.07104 A22 2.12308 -0.00001 0.00000 -0.00007 -0.00007 2.12301 A23 2.12882 0.00001 0.00000 0.00008 0.00008 2.12890 A24 2.03129 -0.00000 0.00000 -0.00001 -0.00001 2.03128 A25 2.16439 -0.00000 0.00000 -0.00001 -0.00001 2.16438 A26 2.01687 -0.00000 0.00000 -0.00000 -0.00000 2.01687 A27 2.10192 0.00000 0.00000 0.00001 0.00001 2.10193 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01112 0.00000 0.00000 -0.00000 -0.00000 -1.01113 D3 1.01112 -0.00000 0.00000 0.00000 0.00000 1.01113 D4 1.02245 0.00000 0.00000 0.00004 0.00004 1.02249 D5 -3.13027 0.00000 0.00000 0.00003 0.00003 -3.13024 D6 -1.10802 0.00000 0.00000 0.00004 0.00004 -1.10798 D7 -1.02245 -0.00000 0.00000 -0.00004 -0.00004 -1.02249 D8 1.10802 -0.00000 0.00000 -0.00004 -0.00004 1.10798 D9 3.13027 -0.00000 0.00000 -0.00003 -0.00003 3.13024 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 -0.98725 0.00000 0.00000 -0.00001 -0.00001 -0.98726 D13 2.15434 0.00000 0.00000 -0.00001 -0.00001 2.15433 D14 0.98725 -0.00000 0.00000 0.00001 0.00001 0.98726 D15 -2.15434 -0.00000 0.00000 0.00001 0.00001 -2.15433 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00416 -0.00000 0.00000 -0.00000 -0.00000 -1.00417 D18 1.00416 0.00000 0.00000 0.00000 0.00000 1.00417 D19 1.00880 -0.00000 0.00000 -0.00001 -0.00001 1.00879 D20 -3.13696 -0.00000 0.00000 -0.00001 -0.00001 -3.13697 D21 -1.12863 -0.00000 0.00000 -0.00000 -0.00000 -1.12863 D22 -1.00880 0.00000 0.00000 0.00001 0.00001 -1.00879 D23 1.12863 0.00000 0.00000 0.00000 0.00000 1.12863 D24 3.13696 0.00000 0.00000 0.00001 0.00001 3.13697 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 1.00965 0.00000 0.00000 0.00002 0.00002 1.00967 D28 -2.13194 0.00000 0.00000 0.00002 0.00002 -2.13192 D29 -1.00965 -0.00000 0.00000 -0.00002 -0.00002 -1.00967 D30 2.13194 -0.00000 0.00000 -0.00002 -0.00002 2.13192 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.983832D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,13) 1.52 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3329 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0865 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2103 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1157 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.8491 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0868 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0868 -DE/DX = 0.0 ! ! A4 A(13,1,16) 107.4198 -DE/DX = 0.0 ! ! A5 A(13,1,17) 107.4198 -DE/DX = 0.0 ! ! A6 A(16,1,17) 105.5452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1148 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.4748 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.4748 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.2366 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.2366 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.0592 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1438 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.1508 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.1508 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.7147 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.7147 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.6931 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.2215 -DE/DX = 0.0 ! ! A20 A(3,4,8) 116.111 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.6675 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6434 -DE/DX = 0.0 ! ! A23 A(4,5,7) 121.9723 -DE/DX = 0.0 ! ! A24 A(6,5,7) 116.3843 -DE/DX = 0.0 ! ! A25 A(1,13,14) 124.0105 -DE/DX = 0.0 ! ! A26 A(1,13,15) 115.5582 -DE/DX = 0.0 ! ! A27 A(14,13,15) 120.4312 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.9332 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.9332 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 58.582 -DE/DX = 0.0 ! ! D5 D(16,1,2,11) -179.3512 -DE/DX = 0.0 ! ! D6 D(16,1,2,12) -63.4848 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -58.582 -DE/DX = 0.0 ! ! D8 D(17,1,2,11) 63.4848 -DE/DX = 0.0 ! ! D9 D(17,1,2,12) 179.3512 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) 0.0 -DE/DX = 0.0 ! ! D12 D(16,1,13,14) -56.5653 -DE/DX = 0.0 ! ! D13 D(16,1,13,15) 123.4347 -DE/DX = 0.0 ! ! D14 D(17,1,13,14) 56.5653 -DE/DX = 0.0 ! ! D15 D(17,1,13,15) -123.4347 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -57.5344 -DE/DX = 0.0 ! ! D18 D(1,2,3,10) 57.5344 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) 57.7999 -DE/DX = 0.0 ! ! D20 D(11,2,3,9) -179.7344 -DE/DX = 0.0 ! ! D21 D(11,2,3,10) -64.6657 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -57.7999 -DE/DX = 0.0 ! ! D23 D(12,2,3,9) 64.6657 -DE/DX = 0.0 ! ! D24 D(12,2,3,10) 179.7344 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 57.849 -DE/DX = 0.0 ! ! D28 D(9,3,4,8) -122.151 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) -57.849 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) 122.151 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D33 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.974222D+00 0.247623D+01 0.825980D+01 x 0.435536D+00 0.110702D+01 0.369263D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.871445D+00 0.221499D+01 0.738842D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645188D+02 0.956070D+01 0.106377D+02 aniso 0.437213D+02 0.647882D+01 0.720866D+01 xx 0.723268D+02 0.107177D+02 0.119251D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.417931D+02 0.619310D+01 0.689075D+01 zx 0.154014D+02 0.228225D+01 0.253935D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.794365D+02 0.117713D+02 0.130973D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07375276 0.00000000 -0.05845757 6 -1.26897772 -0.00000000 2.57553077 6 0.68869906 0.00000001 4.71360138 6 -0.49351479 0.00000000 7.32243052 6 0.78115478 0.00000001 9.49501540 1 -0.18138809 0.00000000 11.30864321 1 2.83787132 0.00000002 9.55145423 1 -2.55475602 -0.00000001 7.38479090 1 1.92619075 -1.65617413 4.50479521 1 1.92619074 1.65617416 4.50479521 1 -2.50227549 1.66003356 2.77659516 1 -2.50227547 -1.66003357 2.77659516 6 -1.98621278 -0.00000000 -2.20165699 8 -1.42338570 -0.00000000 -4.41849306 1 -4.01099572 -0.00000001 -1.61395743 1 1.15527408 -1.65423330 -0.32158472 1 1.15527407 1.65423332 -0.32158472 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.974222D+00 0.247623D+01 0.825980D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.974222D+00 0.247623D+01 0.825980D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645188D+02 0.956070D+01 0.106377D+02 aniso 0.437213D+02 0.647882D+01 0.720866D+01 xx 0.614298D+02 0.910296D+01 0.101284D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.417931D+02 0.619310D+01 0.689075D+01 zx 0.640191D+01 0.948665D+00 0.105553D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.903335D+02 0.133860D+02 0.148940D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-48\Freq\RB3LYP\6-31G(d)\C6H10O1\AVANAARTSEN\09-Apr- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C6H10O\\0,1\C,-0.0487404935,0.0000000024,-0.0102229621\C,0.008 6317979,0.0000000009,1.5193374546\C,1.44111224,0.0000000067,2.06825992 88\C,1.4986913377,0.0000000052,3.5828331233\C,2.6160347616,0.000000009 4,4.3096747524\H,2.5894713561,0.0000000081,5.3958700895\H,3.6029357006 ,0.0000000144,3.8498243563\H,0.5377534458,0.0000000003,4.0999876765\H, 1.9774821349,-0.8764096051,1.6766628779\H,1.977482127,0.8764096242,1.6 766628799\H,-0.5275844004,0.8784519304,1.906277753\H,-0.5275843925,-0. 8784519344,1.9062777509\C,-1.4610308739,-0.0000000034,-0.5722702773\O, -1.7190619731,-0.0000000032,-1.7547622927\H,-2.2804295758,-0.000000007 9,0.184929053\H,0.4707716222,-0.8753825664,-0.4255303481\H,0.470771614 4,0.8753825768,-0.4255303461\\Version=ES64L-G16RevB.01\State=1-A'\HF=- 309.8430084\RMSD=2.401e-09\RMSF=5.119e-06\ZeroPoint=0.1460268\Thermal= 0.1531242\Dipole=0.4355358,0.,0.8714453\DipoleDeriv=-0.3872089,0.,-0.2 662473,0.,0.1375412,0.,0.0440814,0.,0.1006687,0.1183724,0.,0.030663,0. ,0.1699616,0.,0.016401,0.,0.1205407,0.1606936,0.,0.10501,0.,0.20388,0. ,-0.0220963,0.,0.029213,0.0238553,0.,-0.1303506,0.,-0.152229,0.,0.0708 577,0.,0.2801968,0.0316065,0.,-0.1188517,0.,-0.2897054,0.,-0.1486321,0 .,-0.0539601,0.0265246,0.,-0.0002424,0.,0.1337785,0.,-0.0276706,0.,-0. 1275799,-0.0764118,0.,0.0440472,0.,0.1236892,0.,0.0893255,0.,0.0081565 ,-0.1019696,0.,0.0714771,0.,0.1123961,0.,0.0323774,0.,-0.0238205,-0.03 52743,0.0656894,-0.0053015,0.0683556,-0.0614556,-0.073173,-0.0116249,- 0.0638137,-0.0650609,-0.0352743,-0.0656894,-0.0053015,-0.0683556,-0.06 14556,0.073173,-0.0116249,0.0638137,-0.0650609,-0.0315838,0.079676,0.0 273399,0.0827108,-0.0787526,-0.055609,0.0236117,-0.0543268,-0.0205176, -0.0315838,-0.079676,0.0273399,-0.0827108,-0.0787526,0.055609,0.023611 7,0.0543268,-0.0205176,1.1005879,0.,0.3134373,0.,0.1761343,0.,0.094165 ,0.,1.0425804,-0.5995811,0.,-0.2338809,0.,-0.3304132,0.,-0.28321,0.,-1 .0337741,-0.1846469,0.,0.097994,0.,0.055735,0.,0.1576639,0.,-0.1292343 ,0.0109472,0.0600078,0.0214337,0.0644784,-0.0301759,-0.0580553,-0.0236 183,-0.0425616,-0.0209151,0.0109472,-0.0600078,0.0214337,-0.0644784,-0 .0301759,0.0580553,-0.0236183,0.0425616,-0.0209151\Polar=72.326799,0.0 000001,41.793112,15.4013903,0.,79.4364996\Quadrupole=1.8094331,3.12696 19,-4.936395,0.,-5.4740984,0.\PG=CS [SG(C6H4O1),X(H6)]\NImag=2\\0.4893 2244,0.,0.54517075,-0.03664423,0.,0.50419595,-0.08373893,0.,0.00331098 ,0.51142679,0.,-0.08328963,0.,0.,0.59324461,0.00586441,0.,-0.19115050, -0.03473529,0.,0.49336744,-0.00017355,0.,-0.00586681,-0.17875785,0.,-0 .03029168,0.50675399,0.,-0.00056456,0.,0.,-0.08078310,0.,0.,0.56104871 ,-0.03536168,0.,-0.01535267,-0.03080136,0.,-0.08897180,-0.03276687,0., 0.49171584,-0.00765662,0.,-0.00051915,0.00063693,0.,-0.03602935,-0.089 16032,0.,0.00440424,0.81497446,0.,0.00108401,0.,0.,-0.00258052,0.,0.,- 0.07004666,0.,0.,0.14270583,-0.00044967,0.,-0.00013995,-0.00713533,0., -0.01702939,-0.00287992,0.,-0.20589990,0.11281558,0.,0.61977541,0.0008 7308,0.,0.00032252,-0.00022493,0.,0.00156185,0.00589456,0.,-0.00586880 ,-0.44031972,0.,-0.20538488,0.79689891,0.,0.00014072,0.,0.,0.00021916, 0.,0.,0.00417270,0.,0.,-0.04966376,0.,0.,0.10342608,-0.00256942,0.,0.0 0025757,0.00292533,0.,-0.00550376,-0.02758580,0.,-0.02216009,-0.208071 67,0.,-0.24517209,0.10361293,0.,0.71560921,-0.00057955,0.,0.00000102,0 .00052515,0.,-0.00124687,-0.00368649,0.,-0.00017588,0.00397736,0.,-0.0 3027951,-0.05835972,0.,0.01471670,0.05472393,0.,-0.00010322,0.,0.,0.00 064957,0.,0.,0.01087444,0.,0.,0.00371586,0.,0.,-0.03175642,0.,0.,0.022 78840,-0.00053066,0.,0.00007229,0.00063708,0.,-0.00081237,-0.00339230, 0.,0.00155158,0.00300191,0.,-0.01403269,0.01051509,0.,-0.34189179,-0.0 0903020,0.,0.36216971,-0.00000067,0.,-0.00003191,0.00017105,0.,-0.0001 6889,0.00153529,0.,0.00154455,-0.02214170,0.,0.01429825,-0.28188494,0. ,0.10661906,0.00203086,0.,-0.00130106,0.30303525,0.,-0.00006568,0.,0., -0.00018855,0.,0.,-0.00653798,0.,0.,0.00545738,0.,0.,-0.03599984,0.,0. ,0.00201184,0.,0.,0.02329385,0.00015580,0.,-0.00003627,-0.00008933,0., 0.00005153,-0.00013602,0.,0.00112779,-0.01663225,0.,0.01223998,0.10958 555,0.,-0.11274343,0.02642082,0.,-0.00856128,-0.11623197,0.,0.10863057 ,0.00036139,0.,-0.00015070,0.00042331,0.,-0.00152373,0.00197527,0.,-0. 00268975,-0.26310417,0.,0.11237664,-0.02349873,0.,0.01458948,0.0012941 6,0.,-0.00028740,-0.00286411,0.,-0.00325684,0.28439386,0.,-0.00019203, 0.,0.,0.00124485,0.,0.,0.00442677,0.,0.,-0.03818326,0.,0.,0.00630503,0 .,0.,-0.00835272,0.,0.,0.01286562,0.,0.,0.02406514,-0.00045138,0.,0.00 014688,0.00238027,0.,0.00140628,0.02371900,0.,-0.01304309,0.11534188,0 .,-0.11869438,-0.01775817,0.,0.01086137,-0.00006014,0.,0.00126213,-0.0 0327224,0.,-0.00104980,-0.11938844,0.,0.12576636,0.00129283,0.00022054 ,0.00172120,-0.01785609,0.02779033,0.00992033,-0.10529707,0.09624218,0 .04111879,0.00022721,-0.00173966,0.00120978,0.00037454,0.00001891,-0.0 0187049,-0.00000993,-0.00034307,0.00019454,-0.00010338,0.00062703,0.00 004444,0.00006253,-0.00009485,0.00041492,0.11693986,-0.00045855,0.0003 2642,-0.00018463,-0.00016093,0.00057425,0.00046071,0.09702345,-0.21219 702,-0.06987271,-0.00155733,0.00292509,0.00023389,0.00039305,0.0015411 2,0.00013648,-0.00026115,0.00015011,-0.00005981,-0.00026554,-0.0004022 5,-0.00023599,-0.00045050,-0.00084610,0.00035495,-0.10786057,0.2285274 7,-0.00037725,0.00105423,0.00117677,-0.00579125,0.01042932,0.00340706, 0.04268342,-0.07271034,-0.07632552,0.01433101,-0.02515115,-0.01678454, 0.00163638,0.00109215,0.00059983,-0.00012645,0.00174484,0.00021127,-0. 00079355,-0.00126235,0.00019037,-0.00011239,-0.00036164,-0.00341396,-0 .04382060,0.07692766,0.08708805,0.00129283,-0.00022054,0.00172120,-0.0 1785609,-0.02779033,0.00992033,-0.10529707,-0.09624218,0.04111879,0.00 022721,0.00173966,0.00120978,0.00037454,-0.00001891,-0.00187049,-0.000 00993,0.00034307,0.00019454,-0.00010338,-0.00062703,0.00004444,0.00006 253,0.00009485,0.00041492,0.00882009,0.01337377,-0.00582359,0.11693986 ,0.00045855,0.00032642,0.00018463,0.00016093,0.00057425,-0.00046071,-0 .09702345,-0.21219702,0.06987271,0.00155733,0.00292509,-0.00023389,-0. 00039305,0.00154112,-0.00013648,0.00026115,0.00015011,0.00005981,0.000 26554,-0.00040225,0.00023599,0.00045050,-0.00084610,-0.00035495,-0.013 37377,-0.02326545,0.00895047,0.10786057,0.22852747,-0.00037725,-0.0010 5423,0.00117677,-0.00579125,-0.01042932,0.00340706,0.04268342,0.072710 34,-0.07632551,0.01433101,0.02515115,-0.01678454,0.00163638,-0.0010921 5,0.00059983,-0.00012645,-0.00174484,0.00021127,-0.00079355,0.00126235 ,0.00019037,-0.00011239,0.00036164,-0.00341396,-0.00582359,-0.00895047 ,0.00419002,-0.04382060,-0.07692766,0.08708804,0.00115039,-0.00166134, -0.00027456,-0.10608920,0.09528962,0.04191449,-0.01811060,0.02728416,0 .00976788,0.00087358,-0.00040192,0.00207145,-0.00003639,-0.00019597,-0 .00041995,0.00000631,0.00002274,-0.00007480,0.00016523,0.00008309,0.00 006320,0.00052464,0.00005795,-0.00068959,-0.00600163,-0.00034369,-0.00 270870,0.00145616,-0.00022619,0.00068837,0.11724416,-0.00162209,0.0010 3179,0.00015574,0.09557165,-0.21574811,-0.06913766,-0.00037002,0.00052 729,0.00057237,0.00040025,0.00047625,-0.00069068,-0.00031447,0.0000485 5,0.00046855,0.00005908,-0.00001116,0.00004668,-0.00009472,-0.00004824 ,-0.00007644,-0.00008687,-0.00022326,0.00065280,-0.00034423,0.00161045 ,0.00002313,0.00036718,0.00095525,0.00032617,-0.10671080,0.23112345,0. 01559138,-0.02883865,-0.01421138,0.04225260,-0.06892638,-0.07977183,-0 .00637938,0.01024673,0.00383078,-0.00027633,0.00060437,0.00125667,0.00 004577,-0.00001239,0.00006063,0.00003517,-0.00007119,-0.00000637,0.000 09801,0.00005710,-0.00001917,0.00030126,0.00009294,-0.00013988,-0.0027 1880,-0.00001289,-0.00061985,0.00075055,-0.00034332,0.00017200,-0.0439 5528,0.07724797,0.08951853,0.00115039,0.00166134,-0.00027456,-0.106089 20,-0.09528962,0.04191449,-0.01811060,-0.02728416,0.00976788,0.0008735 8,0.00040192,0.00207145,-0.00003639,0.00019597,-0.00041995,0.00000631, -0.00002274,-0.00007480,0.00016523,-0.00008309,0.00006320,0.00052464,- 0.00005795,-0.00068959,0.00145616,0.00022619,0.00068837,-0.00600163,0. 00034369,-0.00270870,0.00806891,0.01300957,-0.00618954,0.11724416,0.00 162209,0.00103179,-0.00015574,-0.09557165,-0.21574812,0.06913766,0.000 37002,0.00052729,-0.00057237,-0.00040025,0.00047625,0.00069068,0.00031 447,0.00004855,-0.00046855,-0.00005908,-0.00001116,-0.00004668,0.00009 472,-0.00004824,0.00007644,0.00008687,-0.00022326,-0.00065280,-0.00036 718,0.00095525,-0.00032617,0.00034423,0.00161045,-0.00002313,-0.013009 57,-0.02222825,0.00937608,0.10671080,0.23112345,0.01559138,0.02883865, -0.01421138,0.04225260,0.06892638,-0.07977183,-0.00637938,-0.01024673, 0.00383078,-0.00027633,-0.00060437,0.00125667,0.00004577,0.00001239,0. 00006063,0.00003517,0.00007119,-0.00000637,0.00009801,-0.00005710,-0.0 0001917,0.00030126,-0.00009294,-0.00013988,0.00075055,0.00034332,0.000 17200,-0.00271880,0.00001289,-0.00061985,-0.00618954,-0.00937608,0.004 10343,-0.04395528,-0.07724797,0.08951853,-0.17988831,0.,-0.02019716,0. 00515808,0.,-0.01025239,-0.00144222,0.,0.00473403,0.00225211,0.,-0.000 10065,-0.00015667,0.,0.00097521,0.00024257,0.,0.00031015,0.00001645,0. ,-0.00006282,-0.00011947,0.,0.00005401,-0.00052833,0.00002613,-0.00014 443,-0.00052834,-0.00002613,-0.00014443,0.00038275,0.00181957,0.002691 53,0.00038275,-0.00181957,0.00269153,0.54324711,0.,-0.08143964,0.,0.,- 0.00375509,0.,0.,0.00048318,0.,0.,0.00067896,0.,0.,-0.00002155,0.,0.,- 0.00010559,0.,0.,0.00005582,0.,0.,0.00000680,0.,-0.00047837,0.00021726 ,-0.00009111,0.00047837,0.00021726,0.00009111,-0.00069831,0.00027208,- 0.00037654,0.00069831,0.00027208,0.00037654,0.,0.20651186,-0.00595672, 0.,-0.08803458,-0.03628527,0.,-0.01729447,0.00234678,0.,-0.00587999,-0 .00199962,0.,0.00001979,0.00019140,0.,-0.00040746,-0.00007262,0.,-0.00 001518,0.00005998,0.,-0.00000586,0.00007965,0.,-0.00002177,0.00021543, 0.00039692,0.00025097,0.00021543,-0.00039692,0.00025097,-0.00070627,-0 .00052209,0.00067066,-0.00070626,0.00052209,0.00067066,0.06276043,0.,0 .99004423,-0.00274140,0.,-0.04797935,-0.00926176,0.,0.00115879,0.00166 757,0.,-0.00329357,-0.00147605,0.,0.00024446,0.00011126,0.,-0.00060848 ,-0.00014713,0.,-0.00017032,-0.00001521,0.,0.00003828,0.00007645,0.,-0 .00000679,0.00015124,0.00005370,0.00010650,0.00015124,-0.00005370,0.00 010650,0.00008724,-0.00065450,-0.00077087,0.00008724,0.00065450,-0.000 77087,-0.13536818,0.,-0.13346233,0.11709512,0.,0.01484086,0.,0.,0.0025 2081,0.,0.,-0.00017824,0.,0.,-0.00015464,0.,0.,0.00001710,0.,0.,0.0000 2407,0.,0.,-0.00002133,0.,0.,-0.00000520,0.,0.00007582,-0.00000037,0.0 0003907,-0.00007582,-0.00000037,-0.00003907,0.00005026,-0.00004234,0.0 0021313,-0.00005026,-0.00004234,-0.00021313,0.,-0.06247057,0.,0.,0.021 53512,-0.03057940,0.,-0.02641332,-0.00486112,0.,0.00358402,0.00141575, 0.,-0.00164368,-0.00097304,0.,0.00033553,0.00009447,0.,-0.00057533,-0. 00014617,0.,-0.00018627,-0.00005250,0.,0.00005280,0.00007556,0.,0.0000 0492,-0.00012530,-0.00002593,-0.00006080,-0.00012530,0.00002593,-0.000 06080,0.00067317,0.00024171,0.00005450,0.00067317,-0.00024171,0.000054 50,-0.13563256,0.,-0.76368615,0.16447765,0.,0.84362271,-0.01675806,0., 0.01769397,0.00059470,0.,0.00266733,0.00033797,0.,-0.00083053,-0.00020 404,0.,-0.00001104,0.00001660,0.,-0.00011793,-0.00002946,0.,-0.0000290 4,0.00000708,0.,0.00001155,0.00000106,0.,-0.00007606,0.00030423,-0.000 13879,0.00012515,0.00030423,0.00013879,0.00012515,0.00001558,-0.000767 68,-0.00097290,0.00001558,0.00076768,-0.00097290,-0.19595904,0.,0.0905 1760,0.02328702,0.,0.00468090,0.19548107,0.,0.02250816,0.,0.,0.0003483 7,0.,0.,-0.00005536,0.,0.,-0.00010298,0.,0.,-0.00000354,0.,0.,0.000014 53,0.,0.,-0.00000311,0.,0.,0.00000425,0.,0.00009946,-0.00010084,-0.000 04944,-0.00009946,-0.00010084,0.00004944,0.00016404,-0.00011038,-0.000 06074,-0.00016404,-0.00011038,0.00006074,0.,-0.06125888,0.,0.,0.021244 25,0.,0.,0.01971975,-0.00751732,0.,0.00475255,0.00004409,0.,0.00111381 ,-0.00026116,0.,0.00062388,0.00027211,0.,-0.00006847,-0.00002177,0.,0. 00010490,0.00002115,0.,0.00002643,-0.00000745,0.,-0.00000230,-0.000016 06,0.,0.00001305,-0.00009944,-0.00005765,-0.00008921,-0.00009944,0.000 05765,-0.00008921,0.00017320,0.00008644,0.00034433,0.00017320,-0.00008 644,0.00034433,0.09854519,0.,-0.12382118,0.02213132,0.,-0.05342043,-0. 11157032,0.,0.16986937,-0.10195312,0.10233927,0.04358377,0.00046903,-0 .00228552,-0.00033690,0.00093556,-0.00097695,-0.00033386,0.00001010,-0 .00002709,-0.00002819,-0.00001299,-0.00001627,0.00004773,0.00000778,0. 00001978,0.00001864,-0.00000652,-0.00001571,-0.00000902,-0.00005668,0. 00004303,0.00003371,0.00021943,0.00031905,0.00012840,-0.00005167,-0.00 008171,-0.00000104,0.00025898,-0.00002720,-0.00079855,0.00000391,0.000 23473,0.00029539,-0.01884562,0.02741429,0.01140119,0.00314768,-0.00343 872,0.00020237,-0.00370726,-0.00306940,-0.00088365,0.11116801,0.097416 74,-0.21040309,-0.07536516,-0.00089766,0.00135862,0.00007742,0.0000080 7,0.00024978,0.00029423,-0.00031427,0.00014355,-0.00000184,0.00002268, -0.00000752,-0.00003112,-0.00001096,-0.00001933,-0.00000627,-0.0000067 5,0.00001647,-0.00000587,0.00003613,-0.00002326,0.00010820,-0.00040865 ,0.00014261,-0.00038342,0.00006391,-0.00015801,-0.00007478,0.00000545, 0.00152363,0.00046150,-0.00029047,0.00084299,-0.00034228,-0.00134101,0 .00016800,-0.00015908,-0.00012241,0.00136660,0.00078453,-0.00026489,-0 .00099650,0.00022995,-0.10716374,0.22816269,0.04180600,-0.07479378,-0. 08111436,0.01584363,-0.02860100,-0.01301561,0.00154547,-0.00065858,0.0 0146080,0.00014000,0.00047467,-0.00013904,-0.00010724,0.00002986,0.000 14999,0.00001713,-0.00003985,0.00000382,-0.00003237,-0.00001577,-0.000 02307,-0.00009308,-0.00005128,0.00022787,-0.00101435,0.00061988,0.0000 1680,-0.00011739,0.00007375,-0.00000928,-0.00065710,0.00051327,-0.0068 3921,0.00032403,0.00053189,0.00159616,-0.00311383,0.01120502,0.0036296 8,-0.00060046,-0.00177766,-0.00083110,-0.00062047,-0.00080747,0.000149 08,-0.04745028,0.08385551,0.09036001,-0.10195312,-0.10233927,0.0435837 7,0.00046903,0.00228552,-0.00033690,0.00093556,0.00097695,-0.00033386, 0.00001010,0.00002709,-0.00002819,-0.00001299,0.00001627,0.00004773,0. 00000778,-0.00001978,0.00001864,-0.00000652,0.00001571,-0.00000902,-0. 00005668,-0.00004303,0.00003371,-0.00005167,0.00008171,-0.00000104,0.0 0021943,-0.00031905,0.00012840,0.00000391,-0.00023473,0.00029539,0.000 25898,0.00002720,-0.00079855,-0.01884562,-0.02741429,0.01140119,0.0031 4768,0.00343872,0.00020237,-0.00370726,0.00306940,-0.00088365,0.008413 39,0.01326783,-0.00586971,0.11116800,-0.09741674,-0.21040309,0.0753651 6,0.00089766,0.00135862,-0.00007742,-0.00000807,0.00024978,-0.00029423 ,0.00031427,0.00014355,0.00000184,-0.00002268,-0.00000752,0.00003112,0 .00001096,-0.00001933,0.00000627,0.00000675,0.00001647,0.00000587,-0.0 0003613,-0.00002326,-0.00010820,-0.00006391,-0.00015801,0.00007478,0.0 0040865,0.00014261,0.00038342,0.00029047,0.00084299,0.00034228,-0.0000 0545,0.00152363,-0.00046150,0.00134101,0.00016800,0.00015908,0.0001224 1,0.00136660,-0.00078453,0.00026489,-0.00099650,-0.00022995,-0.0132678 3,-0.02236724,0.00944152,0.10716373,0.22816269,0.04180600,0.07479378,- 0.08111436,0.01584363,0.02860101,-0.01301561,0.00154547,0.00065858,0.0 0146080,0.00014000,-0.00047467,-0.00013904,-0.00010724,-0.00002986,0.0 0014999,0.00001713,0.00003985,0.00000382,-0.00003237,0.00001577,-0.000 02307,-0.00009308,0.00005128,0.00022787,-0.00011739,-0.00007375,-0.000 00928,-0.00101435,-0.00061989,0.00001680,0.00032403,-0.00053189,0.0015 9616,-0.00065710,-0.00051327,-0.00683921,-0.00311383,-0.01120502,0.003 62968,-0.00060046,0.00177766,-0.00083110,-0.00062047,0.00080747,0.0001 4908,-0.00586971,-0.00944152,0.00437748,-0.04745028,-0.08385551,0.0903 6001\\-0.00000961,0.,0.00000518,0.00000277,0.,-0.00000182,-0.00000312, 0.,-0.00000823,0.00000762,0.,0.00001802,-0.00001427,0.,-0.00000891,0.0 0000261,0.,-0.00000142,0.00000127,0.,-0.00000574,-0.00000146,0.,-0.000 00303,0.00000171,-0.00000205,-0.00000008,0.00000171,0.00000205,-0.0000 0008,-0.00000309,-0.00000071,0.00000118,-0.00000309,0.00000071,0.00000 118,0.00001180,0.,-0.00000629,0.00000090,0.,0.00000909,-0.00000601,0., 0.00000380,0.00000513,-0.00000092,-0.00000144,0.00000513,0.00000092,-0 .00000144\\\@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 6 minutes 7.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 6.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:16:17 2019.