Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198988/Gau-1556514.inp" -scrdir="/scratch/webmo-1704971/198988/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1556515. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ---------------- C4H10O n-butanol ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 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 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. D6 -60. D7 60. D8 120. D9 -120. D10 180. D11 -60. D12 60. 13 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) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 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) 1.5 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(4,8) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 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) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,8) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 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(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 60.0 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -60.0 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(12,2,3,9) 60.0 estimate D2E/DX2 ! ! D18 D(12,2,3,10) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,7) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,8) 60.0 estimate D2E/DX2 ! ! D22 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D24 D(9,3,4,8) -60.0 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(10,3,4,7) 60.0 estimate D2E/DX2 ! ! D27 D(10,3,4,8) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(7,4,5,6) 60.0 estimate D2E/DX2 ! ! D30 D(8,4,5,6) -60.0 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= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 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 8 0 2.866139 0.000000 4.093333 6 1 0 2.866139 0.000000 5.143333 7 1 0 0.938095 0.889981 3.956667 8 1 0 0.938095 -0.889981 3.956667 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 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 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 O 4.997012 3.838524 2.482257 1.500000 0.000000 6 H 5.888008 4.604212 3.398250 2.098214 1.050000 7 H 4.162607 2.740870 2.163046 1.090000 2.127933 8 H 4.162607 2.740870 2.163046 1.090000 2.127933 9 H 2.740870 2.163046 1.090000 2.163046 2.716389 10 H 2.740870 2.163046 1.090000 2.163046 2.716389 11 H 2.163046 1.090000 2.163046 2.740870 4.124605 12 H 2.163046 1.090000 2.163046 2.740870 4.124605 13 H 1.090000 2.163046 3.462461 4.669429 5.918071 14 H 1.090000 2.163046 2.740870 4.162607 5.117353 15 H 1.090000 2.163046 2.740870 4.162607 5.117353 6 7 8 9 10 6 H 0.000000 7 H 2.432612 0.000000 8 H 2.432612 1.779963 0.000000 9 H 3.678079 3.059760 2.488748 0.000000 10 H 3.678079 2.488748 3.059760 1.779963 0.000000 11 H 4.765907 2.514809 3.080996 3.059760 2.488748 12 H 4.765907 3.080996 2.514809 2.488748 3.059760 13 H 6.744262 4.828941 4.828941 3.737486 3.737486 14 H 6.053825 4.340783 4.691553 3.080996 2.514809 15 H 6.053825 4.691553 4.340783 2.514809 3.080996 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.488748 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.059760 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 0.373078 2.507033 0.000000 2 6 0 -0.516041 1.249629 0.000000 3 6 0 0.373078 -0.007776 -0.000000 4 6 0 -0.516041 -1.265181 -0.000000 5 8 0 0.349984 -2.489926 -0.000000 6 1 0 -0.256234 -3.347247 -0.000000 7 1 0 -1.145353 -1.265181 0.889981 8 1 0 -1.145353 -1.265181 -0.889981 9 1 0 1.002390 -0.007776 -0.889981 10 1 0 1.002390 -0.007776 0.889981 11 1 0 -1.145353 1.249629 0.889981 12 1 0 -1.145353 1.249629 -0.889981 13 1 0 -0.256234 3.397015 0.000000 14 1 0 1.002390 2.507033 0.889981 15 1 0 1.002390 2.507033 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3733473 1.9394456 1.8356528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 129 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.7055877731 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 195 RedAO= T EigKep= 2.02D-05 NBF= 129 66 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 129 66 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.738222340 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0054 ********************************************************************** 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12636 -10.21815 -10.16961 -10.16631 -10.15930 Alpha occ. eigenvalues -- -0.98363 -0.79936 -0.71996 -0.62526 -0.58591 Alpha occ. eigenvalues -- -0.48866 -0.48842 -0.43773 -0.43051 -0.40287 Alpha occ. eigenvalues -- -0.37350 -0.35367 -0.34125 -0.34017 -0.32571 Alpha occ. eigenvalues -- -0.27712 Alpha virt. eigenvalues -- -0.00573 0.00971 0.02360 0.03102 0.03816 Alpha virt. eigenvalues -- 0.05526 0.06372 0.06823 0.08097 0.08145 Alpha virt. eigenvalues -- 0.09614 0.10509 0.11913 0.12573 0.14816 Alpha virt. eigenvalues -- 0.15447 0.15523 0.17469 0.17977 0.18438 Alpha virt. eigenvalues -- 0.19550 0.20622 0.21832 0.22531 0.22758 Alpha virt. eigenvalues -- 0.23309 0.24271 0.25497 0.26852 0.27329 Alpha virt. eigenvalues -- 0.28085 0.29700 0.34943 0.36126 0.38901 Alpha virt. eigenvalues -- 0.40312 0.40867 0.44168 0.45195 0.47586 Alpha virt. eigenvalues -- 0.49494 0.50728 0.51463 0.54519 0.56940 Alpha virt. eigenvalues -- 0.58545 0.59626 0.61431 0.61627 0.62891 Alpha virt. eigenvalues -- 0.63042 0.65457 0.67434 0.69911 0.70180 Alpha virt. eigenvalues -- 0.71771 0.72576 0.75016 0.76745 0.87646 Alpha virt. eigenvalues -- 0.87901 0.88442 0.91617 0.93838 0.96778 Alpha virt. eigenvalues -- 0.98594 1.00702 1.02701 1.04498 1.07871 Alpha virt. eigenvalues -- 1.08405 1.13240 1.16548 1.19738 1.20677 Alpha virt. eigenvalues -- 1.22268 1.25027 1.25295 1.29855 1.33068 Alpha virt. eigenvalues -- 1.33826 1.36627 1.42169 1.46186 1.47139 Alpha virt. eigenvalues -- 1.52900 1.53089 1.59068 1.68788 1.68808 Alpha virt. eigenvalues -- 1.69858 1.72453 1.76738 1.77003 1.83148 Alpha virt. eigenvalues -- 1.94901 1.95142 1.95830 2.02174 2.05741 Alpha virt. eigenvalues -- 2.10773 2.16085 2.19072 2.19824 2.21748 Alpha virt. eigenvalues -- 2.22042 2.24667 2.28428 2.32891 2.33467 Alpha virt. eigenvalues -- 2.34930 2.35836 2.38673 2.41940 2.44721 Alpha virt. eigenvalues -- 2.45728 2.48078 2.57150 2.60799 2.64402 Alpha virt. eigenvalues -- 2.67624 2.68421 2.69708 2.70338 2.76593 Alpha virt. eigenvalues -- 2.82594 2.86679 2.89897 2.90203 2.91758 Alpha virt. eigenvalues -- 3.12690 3.22610 3.24416 3.25171 3.30232 Alpha virt. eigenvalues -- 3.32030 3.36895 3.37879 3.38354 3.43021 Alpha virt. eigenvalues -- 3.48259 3.49751 3.53310 3.54004 3.57338 Alpha virt. eigenvalues -- 3.58246 3.59272 3.62422 3.63405 3.65024 Alpha virt. eigenvalues -- 3.74327 3.83808 4.00755 4.20689 4.22613 Alpha virt. eigenvalues -- 4.24855 4.25141 4.33338 4.35406 4.46542 Alpha virt. eigenvalues -- 4.50170 5.01830 5.27504 5.56833 6.87075 Alpha virt. eigenvalues -- 6.98503 7.00597 7.12857 7.35200 23.86082 Alpha virt. eigenvalues -- 23.92361 23.97435 24.05060 49.91414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204489 0.135724 0.022951 -0.071861 0.002768 -0.000411 2 C 0.135724 5.116368 0.063960 0.120057 0.009065 0.000856 3 C 0.022951 0.063960 5.428230 -0.000501 -0.072450 -0.006573 4 C -0.071861 0.120057 -0.000501 5.083338 0.210367 0.014339 5 O 0.002768 0.009065 -0.072450 0.210367 8.166738 0.213528 6 H -0.000411 0.000856 -0.006573 0.014339 0.213528 0.535071 7 H -0.001258 -0.005503 -0.068020 0.449558 -0.041794 -0.005600 8 H -0.001258 -0.005503 -0.068020 0.449558 -0.041794 -0.005600 9 H -0.006628 -0.045213 0.434026 -0.038986 0.003406 -0.000452 10 H -0.006628 -0.045213 0.434026 -0.038986 0.003406 -0.000452 11 H -0.036181 0.434360 -0.052251 -0.005665 -0.000154 -0.000017 12 H -0.036181 0.434360 -0.052251 -0.005665 -0.000154 -0.000017 13 H 0.396193 -0.041867 0.019650 0.001433 0.000034 -0.000001 14 H 0.427947 -0.042935 -0.016389 0.000857 -0.000014 0.000001 15 H 0.427947 -0.042935 -0.016389 0.000857 -0.000014 0.000001 7 8 9 10 11 12 1 C -0.001258 -0.001258 -0.006628 -0.006628 -0.036181 -0.036181 2 C -0.005503 -0.005503 -0.045213 -0.045213 0.434360 0.434360 3 C -0.068020 -0.068020 0.434026 0.434026 -0.052251 -0.052251 4 C 0.449558 0.449558 -0.038986 -0.038986 -0.005665 -0.005665 5 O -0.041794 -0.041794 0.003406 0.003406 -0.000154 -0.000154 6 H -0.005600 -0.005600 -0.000452 -0.000452 -0.000017 -0.000017 7 H 0.623645 -0.059330 0.008283 -0.009010 0.004057 -0.000604 8 H -0.059330 0.623645 -0.009010 0.008283 -0.000604 0.004057 9 H 0.008283 -0.009010 0.584025 -0.039767 0.008218 -0.008676 10 H -0.009010 0.008283 -0.039767 0.584025 -0.008676 0.008218 11 H 0.004057 -0.000604 0.008218 -0.008676 0.609947 -0.045339 12 H -0.000604 0.004057 -0.008676 0.008218 -0.045339 0.609947 13 H 0.000007 0.000007 -0.000108 -0.000108 -0.004878 -0.004878 14 H 0.000059 -0.000019 -0.000460 0.004061 -0.007924 0.008078 15 H -0.000019 0.000059 0.004061 -0.000460 0.008078 -0.007924 13 14 15 1 C 0.396193 0.427947 0.427947 2 C -0.041867 -0.042935 -0.042935 3 C 0.019650 -0.016389 -0.016389 4 C 0.001433 0.000857 0.000857 5 O 0.000034 -0.000014 -0.000014 6 H -0.000001 0.000001 0.000001 7 H 0.000007 0.000059 -0.000019 8 H 0.000007 -0.000019 0.000059 9 H -0.000108 -0.000460 0.004061 10 H -0.000108 0.004061 -0.000460 11 H -0.004878 -0.007924 0.008078 12 H -0.004878 0.008078 -0.007924 13 H 0.578832 -0.028442 -0.028442 14 H -0.028442 0.575497 -0.033946 15 H -0.028442 -0.033946 0.575497 Mulliken charges: 1 1 C -0.457615 2 C -0.085584 3 C -0.049998 4 C -0.168701 5 O -0.452938 6 H 0.255327 7 H 0.105531 8 H 0.105531 9 H 0.107282 10 H 0.107282 11 H 0.097029 12 H 0.097029 13 H 0.112570 14 H 0.113628 15 H 0.113628 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.117790 2 C 0.108474 3 C 0.164567 4 C 0.042360 5 O -0.197611 Electronic spatial extent (au): = 679.9736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7851 Y= 0.3744 Z= 0.0000 Tot= 1.8239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5672 YY= -32.4259 ZZ= -33.4423 XY= 4.7169 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0887 YY= 1.0526 ZZ= 0.0361 XY= 4.7169 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1816 YYY= -31.7723 ZZZ= -0.0000 XYY= -14.9975 XXY= -2.3160 XXZ= 0.0000 XZZ= -0.1616 YZZ= -1.6124 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.7624 YYYY= -638.8253 ZZZZ= -64.0973 XXXY= -9.5031 XXXZ= -0.0000 YYYX= 19.7517 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -144.5299 XXZZ= -26.9363 YYZZ= -137.0952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0586 N-N= 1.827055877731D+02 E-N=-9.099406287102D+02 KE= 2.324787375516D+02 Symmetry A' KE= 2.198057636382D+02 Symmetry A" KE= 1.267297391336D+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 -0.005969736 -0.000000000 0.012032837 2 6 0.015198789 -0.000000000 -0.011809784 3 6 -0.008962787 -0.000000000 0.020442615 4 6 0.030477819 -0.000000000 0.000197663 5 8 -0.025051970 0.000000000 0.048364341 6 1 -0.004474551 0.000000000 -0.064891715 7 1 -0.000446225 0.001625101 0.002454847 8 1 -0.000446225 -0.001625101 0.002454847 9 1 0.003173220 0.000192766 -0.000794905 10 1 0.003173220 -0.000192766 -0.000794905 11 1 -0.003448933 -0.000100102 0.002299251 12 1 -0.003448933 0.000100102 0.002299251 13 1 0.000281773 -0.000000000 -0.004879524 14 1 -0.000027730 -0.000125170 -0.003687409 15 1 -0.000027730 0.000125170 -0.003687409 ------------------------------------------------------------------- Cartesian Forces: Max 0.064891715 RMS 0.014376250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064891676 RMS 0.009279776 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03840 Eigenvalues --- 0.03840 0.04896 0.04896 0.05007 0.05720 Eigenvalues --- 0.05720 0.05774 0.07655 0.07655 0.10955 Eigenvalues --- 0.11701 0.11701 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.21948 0.22065 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-1.67224328D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04307414 RMS(Int)= 0.00054366 Iteration 2 RMS(Cart)= 0.00058121 RMS(Int)= 0.00015649 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00015649 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00022 0.00000 0.00073 0.00073 2.91091 R2 2.05980 0.00136 0.00000 0.00373 0.00373 2.06353 R3 2.05980 0.00111 0.00000 0.00305 0.00305 2.06285 R4 2.05980 0.00111 0.00000 0.00305 0.00305 2.06285 R5 2.91018 0.00007 0.00000 0.00022 0.00022 2.91040 R6 2.05980 0.00231 0.00000 0.00633 0.00633 2.06613 R7 2.05980 0.00231 0.00000 0.00633 0.00633 2.06613 R8 2.91018 -0.01142 0.00000 -0.03783 -0.03783 2.87235 R9 2.05980 0.00160 0.00000 0.00439 0.00439 2.06420 R10 2.05980 0.00160 0.00000 0.00439 0.00439 2.06420 R11 2.83459 -0.03335 0.00000 -0.09794 -0.09794 2.73665 R12 2.05980 0.00236 0.00000 0.00646 0.00646 2.06626 R13 2.05980 0.00236 0.00000 0.00646 0.00646 2.06626 R14 1.98421 -0.06489 0.00000 -0.15618 -0.15618 1.82803 A1 1.91063 0.00544 0.00000 0.03177 0.03142 1.94205 A2 1.91063 0.00332 0.00000 0.01829 0.01806 1.92869 A3 1.91063 0.00332 0.00000 0.01829 0.01806 1.92869 A4 1.91063 -0.00423 0.00000 -0.02295 -0.02328 1.88735 A5 1.91063 -0.00423 0.00000 -0.02295 -0.02328 1.88735 A6 1.91063 -0.00363 0.00000 -0.02246 -0.02257 1.88806 A7 1.91063 0.00904 0.00000 0.04738 0.04705 1.95769 A8 1.91063 -0.00221 0.00000 -0.00471 -0.00501 1.90562 A9 1.91063 -0.00221 0.00000 -0.00471 -0.00501 1.90562 A10 1.91063 -0.00208 0.00000 -0.00335 -0.00360 1.90703 A11 1.91063 -0.00208 0.00000 -0.00335 -0.00360 1.90703 A12 1.91063 -0.00046 0.00000 -0.03127 -0.03141 1.87922 A13 1.91063 0.00658 0.00000 0.03469 0.03451 1.94515 A14 1.91063 -0.00089 0.00000 0.00431 0.00431 1.91495 A15 1.91063 -0.00089 0.00000 0.00431 0.00431 1.91495 A16 1.91063 -0.00221 0.00000 -0.00989 -0.01022 1.90041 A17 1.91063 -0.00221 0.00000 -0.00989 -0.01022 1.90041 A18 1.91063 -0.00038 0.00000 -0.02352 -0.02368 1.88695 A19 1.91063 -0.00663 0.00000 -0.02975 -0.02966 1.88097 A20 1.91063 0.00310 0.00000 0.01835 0.01816 1.92879 A21 1.91063 0.00310 0.00000 0.01835 0.01816 1.92879 A22 1.91063 0.00096 0.00000 -0.00289 -0.00275 1.90788 A23 1.91063 0.00096 0.00000 -0.00289 -0.00275 1.90788 A24 1.91063 -0.00148 0.00000 -0.00116 -0.00148 1.90915 A25 1.91063 -0.00888 0.00000 -0.05024 -0.05024 1.86039 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00163 0.00000 0.02203 0.02204 -1.02516 D3 1.04720 -0.00163 0.00000 -0.02203 -0.02204 1.02516 D4 -1.04720 0.00019 0.00000 0.00255 0.00261 -1.04459 D5 1.04720 0.00182 0.00000 0.02458 0.02465 1.07184 D6 3.14159 -0.00144 0.00000 -0.01948 -0.01944 3.12216 D7 1.04720 -0.00019 0.00000 -0.00255 -0.00261 1.04459 D8 3.14159 0.00144 0.00000 0.01948 0.01944 -3.12216 D9 -1.04720 -0.00182 0.00000 -0.02458 -0.02465 -1.07184 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00078 0.00000 0.01177 0.01186 -1.03534 D12 1.04720 -0.00078 0.00000 -0.01177 -0.01186 1.03534 D13 1.04720 -0.00155 0.00000 -0.02120 -0.02123 1.02597 D14 3.14159 -0.00077 0.00000 -0.00943 -0.00937 3.13223 D15 -1.04720 -0.00233 0.00000 -0.03296 -0.03309 -1.08029 D16 -1.04720 0.00155 0.00000 0.02120 0.02123 -1.02597 D17 1.04720 0.00233 0.00000 0.03296 0.03309 1.08029 D18 -3.14159 0.00077 0.00000 0.00943 0.00937 -3.13223 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 -0.00099 0.00000 -0.01053 -0.01066 -1.05786 D21 1.04720 0.00099 0.00000 0.01053 0.01066 1.05786 D22 1.04720 -0.00159 0.00000 -0.02046 -0.02036 1.02684 D23 -3.14159 -0.00258 0.00000 -0.03098 -0.03103 3.11057 D24 -1.04720 -0.00060 0.00000 -0.00993 -0.00970 -1.05689 D25 -1.04720 0.00159 0.00000 0.02046 0.02036 -1.02684 D26 1.04720 0.00060 0.00000 0.00993 0.00970 1.05689 D27 3.14159 0.00258 0.00000 0.03098 0.03103 -3.11057 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 1.04720 -0.00032 0.00000 -0.00248 -0.00258 1.04462 D30 -1.04720 0.00032 0.00000 0.00248 0.00258 -1.04462 Item Value Threshold Converged? Maximum Force 0.064892 0.000450 NO RMS Force 0.009280 0.000300 NO Maximum Displacement 0.230100 0.001800 NO RMS Displacement 0.042805 0.001200 NO Predicted change in Energy=-8.849356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004814 0.000000 -0.004261 2 6 0 0.018195 0.000000 1.535955 3 6 0 1.452998 -0.000000 2.095686 4 6 0 1.456646 -0.000000 3.615665 5 8 0 2.836769 -0.000000 4.054377 6 1 0 2.819182 -0.000000 5.021570 7 1 0 0.955007 0.892302 4.000002 8 1 0 0.955007 -0.892302 4.000002 9 1 0 1.987025 -0.884350 1.740841 10 1 0 1.987025 0.884350 1.740841 11 1 0 -0.512280 0.882693 1.903197 12 1 0 -0.512280 -0.882693 1.903197 13 1 0 -1.028198 0.000000 -0.385171 14 1 0 0.502946 0.884130 -0.394284 15 1 0 0.502946 -0.884130 -0.394284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540388 0.000000 3 C 2.556364 1.540116 0.000000 4 C 3.903810 2.528702 1.519984 0.000000 5 O 4.954507 3.779789 2.398185 1.448174 0.000000 6 H 5.764888 4.471581 3.229126 1.957824 0.967352 7 H 4.213263 2.783046 2.161161 1.093416 2.083312 8 H 4.213263 2.783046 2.161161 1.093416 2.083312 9 H 2.791932 2.168028 1.092326 2.139706 2.618508 10 H 2.791932 2.168028 1.092326 2.139706 2.618508 11 H 2.162190 1.093351 2.162988 2.754699 4.077113 12 H 2.162190 1.093351 2.162988 2.754699 4.077113 13 H 1.091974 2.187617 3.508701 4.709686 5.886217 14 H 1.091616 2.177727 2.807889 4.215558 5.100883 15 H 1.091616 2.177727 2.807889 4.215558 5.100883 6 7 8 9 10 6 H 0.000000 7 H 2.305419 0.000000 8 H 2.305419 1.784604 0.000000 9 H 3.498248 3.053746 2.483734 0.000000 10 H 3.498248 2.483734 3.053746 1.768701 0.000000 11 H 4.647800 2.559222 3.114503 3.065180 2.504574 12 H 4.647800 3.114503 2.559222 2.504574 3.065180 13 H 6.635901 4.894798 4.894798 3.793887 3.793887 14 H 5.956351 4.417486 4.761284 3.144643 2.600241 15 H 5.956351 4.761284 4.417486 2.600241 3.144643 11 12 13 14 15 11 H 0.000000 12 H 1.765385 0.000000 13 H 2.506381 2.506381 0.000000 14 H 2.511793 3.070955 1.768098 0.000000 15 H 3.070955 2.511793 1.768098 1.768260 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 2.538992 -0.057026 -0.000000 2 6 0 1.169311 0.647792 -0.000000 3 6 0 -0.000000 -0.354540 0.000000 4 6 0 -1.342712 0.357833 0.000000 5 8 0 -2.379511 -0.653233 0.000000 6 1 0 -3.224533 -0.182373 0.000000 7 1 0 -1.445625 0.981343 0.892302 8 1 0 -1.445625 0.981343 -0.892302 9 1 0 0.061645 -0.992741 -0.884350 10 1 0 0.061645 -0.992741 0.884350 11 1 0 1.095056 1.288695 0.882693 12 1 0 1.095056 1.288695 -0.882693 13 1 0 3.356847 0.666521 -0.000000 14 1 0 2.644040 -0.688614 0.884130 15 1 0 2.644040 -0.688614 -0.884130 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6382507 1.9635677 1.8591156 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 129 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.2764097390 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 195 RedAO= T EigKep= 1.99D-05 NBF= 129 66 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 129 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198988/Gau-1556515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.749917 -0.000000 0.000000 0.661531 Ang= 82.83 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.747850525 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0046 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 -0.000935455 0.000000000 0.006961974 2 6 0.006912357 0.000000000 -0.007294007 3 6 -0.010351732 -0.000000000 0.003218247 4 6 0.014595551 0.000000000 -0.002724201 5 8 -0.009255244 0.000000000 0.004814071 6 1 0.003312357 0.000000000 -0.003994529 7 1 -0.002577024 0.000538837 0.000441960 8 1 -0.002577024 -0.000538837 0.000441960 9 1 0.001710072 0.000175164 -0.000508884 10 1 0.001710072 -0.000175164 -0.000508884 11 1 -0.001587256 -0.000273055 0.001070097 12 1 -0.001587256 0.000273055 0.001070097 13 1 0.000011622 0.000000000 -0.000462355 14 1 0.000309481 0.000262392 -0.001262773 15 1 0.000309481 -0.000262392 -0.001262773 ------------------------------------------------------------------- Cartesian Forces: Max 0.014595551 RMS 0.003817937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005922266 RMS 0.001502051 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.63D-03 DEPred=-8.85D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2204D-01 Trust test= 1.09D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03517 Eigenvalues --- 0.03600 0.04706 0.04800 0.05165 0.05438 Eigenvalues --- 0.05524 0.05714 0.08005 0.08152 0.10906 Eigenvalues --- 0.11984 0.12084 0.13467 0.15673 0.16000 Eigenvalues --- 0.16000 0.16709 0.21471 0.21960 0.22279 Eigenvalues --- 0.27805 0.28519 0.28725 0.31421 0.34647 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.40599 RFO step: Lambda=-8.64384457D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.07377. Iteration 1 RMS(Cart)= 0.01023864 RMS(Int)= 0.00018812 Iteration 2 RMS(Cart)= 0.00023609 RMS(Int)= 0.00006060 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006060 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91091 -0.00397 0.00005 -0.01493 -0.01487 2.89604 R2 2.06353 0.00015 0.00028 0.00032 0.00059 2.06412 R3 2.06285 0.00081 0.00023 0.00236 0.00259 2.06544 R4 2.06285 0.00081 0.00023 0.00236 0.00259 2.06544 R5 2.91040 -0.00277 0.00002 -0.01040 -0.01038 2.90002 R6 2.06613 0.00091 0.00047 0.00255 0.00301 2.06915 R7 2.06613 0.00091 0.00047 0.00255 0.00301 2.06915 R8 2.87235 -0.00101 -0.00279 -0.00216 -0.00495 2.86740 R9 2.06420 0.00086 0.00032 0.00247 0.00279 2.06699 R10 2.06420 0.00086 0.00032 0.00247 0.00279 2.06699 R11 2.73665 -0.00541 -0.00722 -0.01389 -0.02112 2.71553 R12 2.06626 0.00178 0.00048 0.00521 0.00569 2.07194 R13 2.06626 0.00178 0.00048 0.00521 0.00569 2.07194 R14 1.82803 -0.00405 -0.01152 -0.00504 -0.01656 1.81147 A1 1.94205 0.00015 0.00232 -0.00118 0.00111 1.94317 A2 1.92869 0.00117 0.00133 0.00687 0.00817 1.93686 A3 1.92869 0.00117 0.00133 0.00687 0.00817 1.93686 A4 1.88735 -0.00072 -0.00172 -0.00368 -0.00543 1.88193 A5 1.88735 -0.00072 -0.00172 -0.00368 -0.00543 1.88193 A6 1.88806 -0.00117 -0.00167 -0.00578 -0.00750 1.88056 A7 1.95769 0.00108 0.00347 0.00669 0.01008 1.96777 A8 1.90562 -0.00012 -0.00037 0.00164 0.00121 1.90683 A9 1.90562 -0.00012 -0.00037 0.00164 0.00121 1.90683 A10 1.90703 -0.00008 -0.00027 0.00189 0.00157 1.90860 A11 1.90703 -0.00008 -0.00027 0.00189 0.00157 1.90860 A12 1.87922 -0.00076 -0.00232 -0.01467 -0.01700 1.86222 A13 1.94515 0.00341 0.00255 0.01954 0.02199 1.96714 A14 1.91495 -0.00048 0.00032 0.00215 0.00245 1.91740 A15 1.91495 -0.00048 0.00032 0.00215 0.00245 1.91740 A16 1.90041 -0.00114 -0.00075 -0.00464 -0.00555 1.89486 A17 1.90041 -0.00114 -0.00075 -0.00464 -0.00555 1.89486 A18 1.88695 -0.00028 -0.00175 -0.01573 -0.01755 1.86941 A19 1.88097 0.00145 -0.00219 0.01392 0.01171 1.89268 A20 1.92879 -0.00076 0.00134 -0.00880 -0.00762 1.92117 A21 1.92879 -0.00076 0.00134 -0.00880 -0.00762 1.92117 A22 1.90788 0.00042 -0.00020 0.01220 0.01202 1.91991 A23 1.90788 0.00042 -0.00020 0.01220 0.01202 1.91991 A24 1.90915 -0.00071 -0.00011 -0.01968 -0.02000 1.88915 A25 1.86039 0.00592 -0.00371 0.04252 0.03882 1.89921 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02516 0.00052 0.00163 0.00789 0.00952 -1.01563 D3 1.02516 -0.00052 -0.00163 -0.00789 -0.00952 1.01563 D4 -1.04459 -0.00002 0.00019 -0.00082 -0.00063 -1.04522 D5 1.07184 0.00050 0.00182 0.00707 0.00889 1.08074 D6 3.12216 -0.00055 -0.00143 -0.00871 -0.01016 3.11200 D7 1.04459 0.00002 -0.00019 0.00082 0.00063 1.04522 D8 -3.12216 0.00055 0.00143 0.00871 0.01016 -3.11200 D9 -1.07184 -0.00050 -0.00182 -0.00707 -0.00889 -1.08074 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03534 0.00046 0.00088 0.00832 0.00924 -1.02610 D12 1.03534 -0.00046 -0.00088 -0.00832 -0.00924 1.02610 D13 1.02597 -0.00050 -0.00157 -0.00776 -0.00934 1.01663 D14 3.13223 -0.00004 -0.00069 0.00056 -0.00010 3.13213 D15 -1.08029 -0.00097 -0.00244 -0.01608 -0.01857 -1.09886 D16 -1.02597 0.00050 0.00157 0.00776 0.00934 -1.01663 D17 1.08029 0.00097 0.00244 0.01608 0.01857 1.09886 D18 -3.13223 0.00004 0.00069 -0.00056 0.00010 -3.13213 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05786 0.00095 -0.00079 0.01822 0.01735 -1.04051 D21 1.05786 -0.00095 0.00079 -0.01822 -0.01735 1.04051 D22 1.02684 -0.00081 -0.00150 -0.01205 -0.01352 1.01332 D23 3.11057 0.00013 -0.00229 0.00616 0.00384 3.11441 D24 -1.05689 -0.00176 -0.00072 -0.03027 -0.03087 -1.08776 D25 -1.02684 0.00081 0.00150 0.01205 0.01352 -1.01332 D26 1.05689 0.00176 0.00072 0.03027 0.03087 1.08776 D27 -3.11057 -0.00013 0.00229 -0.00616 -0.00384 -3.11441 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.04462 -0.00018 -0.00019 -0.00463 -0.00490 1.03972 D30 -1.04462 0.00018 0.00019 0.00463 0.00490 -1.03972 Item Value Threshold Converged? Maximum Force 0.005922 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.059725 0.001800 NO RMS Displacement 0.010180 0.001200 NO Predicted change in Energy=-5.203372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001910 0.000000 -0.002823 2 6 0 0.019325 0.000000 1.529547 3 6 0 1.442695 -0.000000 2.103207 4 6 0 1.462766 -0.000000 3.620439 5 8 0 2.831855 -0.000000 4.056974 6 1 0 2.850788 -0.000000 5.015377 7 1 0 0.946931 0.888378 4.003647 8 1 0 0.946931 -0.888378 4.003647 9 1 0 1.986591 -0.879881 1.747688 10 1 0 1.986591 0.879881 1.747688 11 1 0 -0.520467 0.878456 1.898119 12 1 0 -0.520467 -0.878456 1.898119 13 1 0 -1.024749 0.000000 -0.386087 14 1 0 0.504647 0.882830 -0.401104 15 1 0 0.504647 -0.882830 -0.401104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532518 0.000000 3 C 2.553869 1.534623 0.000000 4 C 3.908108 2.540738 1.517365 0.000000 5 O 4.950978 3.781297 2.397284 1.436999 0.000000 6 H 5.772367 4.490900 3.234727 1.967855 0.958589 7 H 4.212044 2.787622 2.155613 1.096426 2.084466 8 H 4.212044 2.787622 2.155613 1.096426 2.084466 9 H 2.791526 2.166082 1.093804 2.134428 2.611794 10 H 2.791526 2.166082 1.093804 2.134428 2.611794 11 H 2.157352 1.094945 2.160498 2.769709 4.082940 12 H 2.157352 1.094945 2.160498 2.769709 4.082940 13 H 1.092286 2.181684 3.504977 4.715929 5.883382 14 H 1.092985 2.177691 2.816185 4.227315 5.105854 15 H 1.092985 2.177691 2.816185 4.227315 5.105854 6 7 8 9 10 6 H 0.000000 7 H 2.331841 0.000000 8 H 2.331841 1.776755 0.000000 9 H 3.492681 3.049095 2.484012 0.000000 10 H 3.492681 2.484012 3.049095 1.759762 0.000000 11 H 4.674863 2.566438 3.115800 3.065896 2.511567 12 H 4.674863 3.115800 2.566438 2.511567 3.065896 13 H 6.647976 4.893516 4.893516 3.794120 3.794120 14 H 5.968419 4.426903 4.768083 3.149700 2.610263 15 H 5.968419 4.768083 4.426903 2.610263 3.149700 11 12 13 14 15 11 H 0.000000 12 H 1.756912 0.000000 13 H 2.498716 2.498716 0.000000 14 H 2.517399 3.072362 1.765974 0.000000 15 H 3.072362 2.517399 1.765974 1.765660 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 2.537283 -0.052669 -0.000000 2 6 0 1.173261 0.645941 -0.000000 3 6 0 0.000000 -0.343263 0.000000 4 6 0 -1.350099 0.349288 0.000000 5 8 0 -2.376779 -0.656145 0.000000 6 1 0 -3.232535 -0.224202 0.000000 7 1 0 -1.447234 0.984504 0.888378 8 1 0 -1.447234 0.984504 -0.888378 9 1 0 0.059532 -0.990313 -0.879881 10 1 0 0.059532 -0.990313 0.879881 11 1 0 1.100275 1.295474 0.878456 12 1 0 1.100275 1.295474 -0.878456 13 1 0 3.354792 0.671739 -0.000000 14 1 0 2.652080 -0.686742 0.882830 15 1 0 2.652080 -0.686742 -0.882830 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8051245 1.9616552 1.8583663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 129 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.5005002574 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 195 RedAO= T EigKep= 1.96D-05 NBF= 129 66 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 129 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198988/Gau-1556515.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 -0.001105 Ang= -0.13 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.748408508 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0045 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 -0.000008978 -0.000000000 0.001977046 2 6 0.002647933 -0.000000000 -0.001501710 3 6 -0.002570965 0.000000000 0.000110363 4 6 0.004233479 0.000000000 0.001163176 5 8 -0.003093680 0.000000000 -0.005612269 6 1 0.000000426 -0.000000000 0.003996531 7 1 -0.000742534 0.000234001 0.000346826 8 1 -0.000742534 -0.000234001 0.000346826 9 1 0.000701728 0.000001596 -0.000450502 10 1 0.000701728 -0.000001596 -0.000450502 11 1 -0.000630977 -0.000133280 0.000442353 12 1 -0.000630977 0.000133280 0.000442353 13 1 -0.000027889 -0.000000000 -0.000108044 14 1 0.000081620 -0.000012851 -0.000351223 15 1 0.000081620 0.000012851 -0.000351223 ------------------------------------------------------------------- Cartesian Forces: Max 0.005612269 RMS 0.001494085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003995398 RMS 0.000730700 Search for a local minimum. Step number 3 out of a maximum of 79 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= -5.58D-04 DEPred=-5.20D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-02 DXNew= 8.4853D-01 2.9516D-01 Trust test= 1.07D+00 RLast= 9.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03426 Eigenvalues --- 0.03446 0.04265 0.04751 0.05052 0.05396 Eigenvalues --- 0.05443 0.05599 0.08251 0.08284 0.10875 Eigenvalues --- 0.12164 0.12182 0.13531 0.15086 0.16000 Eigenvalues --- 0.16022 0.16707 0.21290 0.21985 0.22924 Eigenvalues --- 0.25697 0.28568 0.28668 0.30801 0.34668 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34841 0.49173 RFO step: Lambda=-1.39631951D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.14164. Iteration 1 RMS(Cart)= 0.00369472 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001020 ClnCor: largest displacement from symmetrization is 2.18D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89604 -0.00117 -0.00211 -0.00423 -0.00634 2.88970 R2 2.06412 0.00006 0.00008 0.00024 0.00032 2.06444 R3 2.06544 0.00016 0.00037 0.00048 0.00084 2.06628 R4 2.06544 0.00016 0.00037 0.00048 0.00084 2.06628 R5 2.90002 -0.00161 -0.00147 -0.00607 -0.00754 2.89248 R6 2.06915 0.00035 0.00043 0.00114 0.00157 2.07072 R7 2.06915 0.00035 0.00043 0.00114 0.00157 2.07072 R8 2.86740 0.00024 -0.00070 0.00059 -0.00011 2.86730 R9 2.06699 0.00049 0.00040 0.00158 0.00198 2.06897 R10 2.06699 0.00049 0.00040 0.00158 0.00198 2.06897 R11 2.71553 -0.00344 -0.00299 -0.01260 -0.01559 2.69994 R12 2.07194 0.00066 0.00081 0.00207 0.00288 2.07482 R13 2.07194 0.00066 0.00081 0.00207 0.00288 2.07482 R14 1.81147 0.00400 -0.00235 0.00970 0.00736 1.81883 A1 1.94317 -0.00001 0.00016 0.00026 0.00041 1.94358 A2 1.93686 0.00036 0.00116 0.00248 0.00363 1.94049 A3 1.93686 0.00036 0.00116 0.00248 0.00363 1.94049 A4 1.88193 -0.00018 -0.00077 -0.00141 -0.00218 1.87975 A5 1.88193 -0.00018 -0.00077 -0.00141 -0.00218 1.87975 A6 1.88056 -0.00038 -0.00106 -0.00270 -0.00378 1.87679 A7 1.96777 -0.00011 0.00143 0.00146 0.00287 1.97064 A8 1.90683 0.00013 0.00017 0.00154 0.00170 1.90853 A9 1.90683 0.00013 0.00017 0.00154 0.00170 1.90853 A10 1.90860 0.00012 0.00022 0.00139 0.00160 1.91020 A11 1.90860 0.00012 0.00022 0.00139 0.00160 1.91020 A12 1.86222 -0.00039 -0.00241 -0.00785 -0.01025 1.85197 A13 1.96714 -0.00008 0.00312 0.00113 0.00421 1.97135 A14 1.91740 0.00012 0.00035 0.00152 0.00186 1.91926 A15 1.91740 0.00012 0.00035 0.00152 0.00186 1.91926 A16 1.89486 0.00010 -0.00079 0.00143 0.00061 1.89547 A17 1.89486 0.00010 -0.00079 0.00143 0.00061 1.89547 A18 1.86941 -0.00037 -0.00249 -0.00750 -0.00999 1.85942 A19 1.89268 -0.00101 0.00166 -0.00491 -0.00325 1.88943 A20 1.92117 0.00027 -0.00108 0.00132 0.00022 1.92140 A21 1.92117 0.00027 -0.00108 0.00132 0.00022 1.92140 A22 1.91991 0.00046 0.00170 0.00344 0.00514 1.92505 A23 1.91991 0.00046 0.00170 0.00344 0.00514 1.92505 A24 1.88915 -0.00043 -0.00283 -0.00450 -0.00737 1.88178 A25 1.89921 -0.00014 0.00550 -0.00249 0.00301 1.90222 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01563 0.00016 0.00135 0.00384 0.00519 -1.01044 D3 1.01563 -0.00016 -0.00135 -0.00384 -0.00519 1.01044 D4 -1.04522 0.00000 -0.00009 0.00006 -0.00003 -1.04526 D5 1.08074 0.00017 0.00126 0.00390 0.00516 1.08590 D6 3.11200 -0.00016 -0.00144 -0.00378 -0.00523 3.10677 D7 1.04522 -0.00000 0.00009 -0.00006 0.00003 1.04526 D8 -3.11200 0.00016 0.00144 0.00378 0.00523 -3.10677 D9 -1.08074 -0.00017 -0.00126 -0.00390 -0.00516 -1.08590 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02610 0.00016 0.00131 0.00366 0.00498 -1.02112 D12 1.02610 -0.00016 -0.00131 -0.00366 -0.00498 1.02112 D13 1.01663 -0.00017 -0.00132 -0.00393 -0.00526 1.01138 D14 3.13213 -0.00001 -0.00001 -0.00027 -0.00028 3.13185 D15 -1.09886 -0.00033 -0.00263 -0.00759 -0.01023 -1.10910 D16 -1.01663 0.00017 0.00132 0.00393 0.00526 -1.01138 D17 1.09886 0.00033 0.00263 0.00759 0.01023 1.10910 D18 -3.13213 0.00001 0.00001 0.00027 0.00028 -3.13185 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04051 0.00010 0.00246 0.00195 0.00440 -1.03611 D21 1.04051 -0.00010 -0.00246 -0.00195 -0.00440 1.03611 D22 1.01332 -0.00017 -0.00191 -0.00367 -0.00558 1.00774 D23 3.11441 -0.00007 0.00054 -0.00172 -0.00118 3.11323 D24 -1.08776 -0.00027 -0.00437 -0.00562 -0.00998 -1.09775 D25 -1.01332 0.00017 0.00191 0.00367 0.00558 -1.00774 D26 1.08776 0.00027 0.00437 0.00562 0.00998 1.09775 D27 -3.11441 0.00007 -0.00054 0.00172 0.00118 -3.11323 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.03972 0.00002 -0.00069 -0.00064 -0.00134 1.03838 D30 -1.03972 -0.00002 0.00069 0.00064 0.00134 -1.03838 Item Value Threshold Converged? Maximum Force 0.003995 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.015370 0.001800 NO RMS Displacement 0.003695 0.001200 NO Predicted change in Energy=-7.884680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000294 0.000000 -0.000100 2 6 0 0.022154 0.000000 1.528908 3 6 0 1.440425 -0.000000 2.104531 4 6 0 1.463196 -0.000000 3.621668 5 8 0 2.826590 -0.000000 4.048840 6 1 0 2.853335 -0.000000 5.010952 7 1 0 0.943464 0.887234 4.006615 8 1 0 0.943464 -0.887234 4.006615 9 1 0 1.988989 -0.877464 1.746998 10 1 0 1.988989 0.877464 1.746998 11 1 0 -0.522092 0.875759 1.899811 12 1 0 -0.522092 -0.875759 1.899811 13 1 0 -1.022714 0.000000 -0.383397 14 1 0 0.506085 0.881972 -0.402458 15 1 0 0.506085 -0.881972 -0.402458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529164 0.000000 3 C 2.550186 1.530632 0.000000 4 C 3.906058 2.540915 1.517308 0.000000 5 O 4.937800 3.770268 2.387843 1.428748 0.000000 6 H 5.766323 4.487785 3.231655 1.965349 0.962483 7 H 4.210762 2.788374 2.156867 1.097947 2.082098 8 H 4.210762 2.788374 2.156867 1.097947 2.082098 9 H 2.788763 2.164705 1.094850 2.135601 2.601922 10 H 2.788763 2.164705 1.094850 2.135601 2.601922 11 H 2.156270 1.095776 2.158781 2.770038 4.074181 12 H 2.156270 1.095776 2.158781 2.770038 4.074181 13 H 1.092457 2.179142 3.500977 4.713841 5.870423 14 H 1.093430 2.177668 2.817066 4.229365 5.096732 15 H 1.093430 2.177668 2.817066 4.229365 5.096732 6 7 8 9 10 6 H 0.000000 7 H 2.333128 0.000000 8 H 2.333128 1.774467 0.000000 9 H 3.488615 3.051745 2.489797 0.000000 10 H 3.488615 2.489797 3.051745 1.754927 0.000000 11 H 4.673292 2.566438 3.113618 3.066377 2.515727 12 H 4.673292 3.113618 2.566438 2.515727 3.066377 13 H 6.642496 4.891343 4.891343 3.791949 3.791949 14 H 5.965942 4.430717 4.770881 3.148774 2.611357 15 H 5.965942 4.770881 4.430717 2.611357 3.148774 11 12 13 14 15 11 H 0.000000 12 H 1.751517 0.000000 13 H 2.496120 2.496120 0.000000 14 H 2.521434 3.073631 1.765068 0.000000 15 H 3.073631 2.521434 1.765068 1.763943 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 2.533054 -0.045598 -0.000000 2 6 0 1.169571 0.646686 0.000000 3 6 0 -0.000000 -0.340703 -0.000000 4 6 0 -1.353400 0.345251 0.000000 5 8 0 -2.366038 -0.662660 -0.000000 6 1 0 -3.230040 -0.238545 -0.000000 7 1 0 -1.452218 0.984422 0.887234 8 1 0 -1.452218 0.984422 -0.887234 9 1 0 0.061136 -0.992635 -0.877464 10 1 0 0.061136 -0.992635 0.877464 11 1 0 1.094592 1.301019 0.875759 12 1 0 1.094592 1.301019 -0.875759 13 1 0 3.348435 0.681461 0.000000 14 1 0 2.653771 -0.680534 0.881972 15 1 0 2.653771 -0.680534 -0.881972 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8210258 1.9693352 1.8650661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 129 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7485796969 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 195 RedAO= T EigKep= 1.95D-05 NBF= 129 66 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 129 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198988/Gau-1556515.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001565 Ang= -0.18 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -233.748481388 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0045 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 -0.000096232 0.000000000 -0.000186723 2 6 0.000201820 0.000000000 0.000151251 3 6 -0.000348800 -0.000000000 -0.000592446 4 6 -0.000176885 0.000000000 0.000310701 5 8 0.000796184 0.000000000 0.000291082 6 1 0.000012856 0.000000000 0.000018169 7 1 -0.000192420 0.000023753 -0.000084444 8 1 -0.000192420 -0.000023753 -0.000084444 9 1 0.000044335 -0.000041460 0.000066142 10 1 0.000044335 0.000041460 0.000066142 11 1 -0.000042022 0.000049755 -0.000003992 12 1 -0.000042022 -0.000049755 -0.000003992 13 1 -0.000013259 0.000000000 -0.000050620 14 1 0.000002265 -0.000012633 0.000051587 15 1 0.000002265 0.000012633 0.000051587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796184 RMS 0.000185581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865183 RMS 0.000132643 Search for a local minimum. Step number 4 out of a maximum of 79 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= -7.29D-05 DEPred=-7.88D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.4853D-01 1.2130D-01 Trust test= 9.24D-01 RLast= 4.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03388 Eigenvalues --- 0.03402 0.04054 0.04730 0.05054 0.05378 Eigenvalues --- 0.05409 0.05536 0.08276 0.08335 0.10795 Eigenvalues --- 0.12209 0.12219 0.13522 0.15387 0.16000 Eigenvalues --- 0.16038 0.17040 0.21377 0.21958 0.23092 Eigenvalues --- 0.26882 0.28583 0.28704 0.32579 0.34785 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34825 0.35065 0.45753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.71311392D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99840 0.00160 Iteration 1 RMS(Cart)= 0.00085788 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 8.08D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88970 0.00013 0.00001 0.00051 0.00052 2.89023 R2 2.06444 0.00003 -0.00000 0.00008 0.00008 2.06453 R3 2.06628 -0.00003 -0.00000 -0.00009 -0.00009 2.06619 R4 2.06628 -0.00003 -0.00000 -0.00009 -0.00009 2.06619 R5 2.89248 -0.00001 0.00001 -0.00005 -0.00004 2.89244 R6 2.07072 0.00006 -0.00000 0.00015 0.00015 2.07087 R7 2.07072 0.00006 -0.00000 0.00015 0.00015 2.07087 R8 2.86730 0.00045 0.00000 0.00150 0.00150 2.86880 R9 2.06897 0.00003 -0.00000 0.00009 0.00009 2.06906 R10 2.06897 0.00003 -0.00000 0.00009 0.00009 2.06906 R11 2.69994 0.00087 0.00002 0.00238 0.00240 2.70234 R12 2.07482 0.00008 -0.00000 0.00020 0.00019 2.07501 R13 2.07482 0.00008 -0.00000 0.00020 0.00019 2.07501 R14 1.81883 0.00002 -0.00001 0.00026 0.00025 1.81908 A1 1.94358 0.00009 -0.00000 0.00066 0.00066 1.94424 A2 1.94049 -0.00007 -0.00001 -0.00047 -0.00048 1.94001 A3 1.94049 -0.00007 -0.00001 -0.00047 -0.00048 1.94001 A4 1.87975 0.00000 0.00000 0.00013 0.00013 1.87988 A5 1.87975 0.00000 0.00000 0.00013 0.00013 1.87988 A6 1.87679 0.00005 0.00001 0.00003 0.00004 1.87683 A7 1.97064 0.00006 -0.00000 0.00024 0.00023 1.97088 A8 1.90853 -0.00003 -0.00000 -0.00022 -0.00023 1.90830 A9 1.90853 -0.00003 -0.00000 -0.00022 -0.00023 1.90830 A10 1.91020 -0.00000 -0.00000 0.00013 0.00013 1.91032 A11 1.91020 -0.00000 -0.00000 0.00013 0.00013 1.91032 A12 1.85197 0.00001 0.00002 -0.00007 -0.00005 1.85192 A13 1.97135 0.00003 -0.00001 -0.00009 -0.00009 1.97126 A14 1.91926 0.00004 -0.00000 0.00047 0.00046 1.91972 A15 1.91926 0.00004 -0.00000 0.00047 0.00046 1.91972 A16 1.89547 -0.00006 -0.00000 -0.00053 -0.00053 1.89495 A17 1.89547 -0.00006 -0.00000 -0.00053 -0.00053 1.89495 A18 1.85942 0.00002 0.00002 0.00021 0.00022 1.85964 A19 1.88943 0.00021 0.00001 0.00095 0.00096 1.89039 A20 1.92140 -0.00017 -0.00000 -0.00121 -0.00121 1.92019 A21 1.92140 -0.00017 -0.00000 -0.00121 -0.00121 1.92019 A22 1.92505 0.00006 -0.00001 0.00109 0.00109 1.92614 A23 1.92505 0.00006 -0.00001 0.00109 0.00109 1.92614 A24 1.88178 0.00002 0.00001 -0.00074 -0.00073 1.88106 A25 1.90222 0.00002 -0.00000 -0.00036 -0.00037 1.90185 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01044 0.00001 -0.00001 0.00017 0.00016 -1.01028 D3 1.01044 -0.00001 0.00001 -0.00017 -0.00016 1.01028 D4 -1.04526 0.00002 0.00000 0.00029 0.00029 -1.04496 D5 1.08590 0.00003 -0.00001 0.00046 0.00045 1.08635 D6 3.10677 0.00000 0.00001 0.00013 0.00014 3.10691 D7 1.04526 -0.00002 -0.00000 -0.00029 -0.00029 1.04496 D8 -3.10677 -0.00000 -0.00001 -0.00013 -0.00014 -3.10691 D9 -1.08590 -0.00003 0.00001 -0.00046 -0.00045 -1.08635 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02112 -0.00003 -0.00001 -0.00040 -0.00041 -1.02153 D12 1.02112 0.00003 0.00001 0.00040 0.00041 1.02153 D13 1.01138 0.00001 0.00001 0.00003 0.00004 1.01142 D14 3.13185 -0.00003 0.00000 -0.00037 -0.00037 3.13148 D15 -1.10910 0.00004 0.00002 0.00043 0.00045 -1.10865 D16 -1.01138 -0.00001 -0.00001 -0.00003 -0.00004 -1.01142 D17 1.10910 -0.00004 -0.00002 -0.00043 -0.00045 1.10865 D18 -3.13185 0.00003 -0.00000 0.00037 0.00037 -3.13148 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03611 0.00010 -0.00001 0.00120 0.00119 -1.03491 D21 1.03611 -0.00010 0.00001 -0.00120 -0.00119 1.03491 D22 1.00774 -0.00002 0.00001 -0.00016 -0.00015 1.00759 D23 3.11323 0.00007 0.00000 0.00104 0.00104 3.11427 D24 -1.09775 -0.00012 0.00002 -0.00136 -0.00134 -1.09909 D25 -1.00774 0.00002 -0.00001 0.00016 0.00015 -1.00759 D26 1.09775 0.00012 -0.00002 0.00136 0.00134 1.09909 D27 -3.11323 -0.00007 -0.00000 -0.00104 -0.00104 -3.11427 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.03838 0.00005 0.00000 0.00023 0.00023 1.03861 D30 -1.03838 -0.00005 -0.00000 -0.00023 -0.00023 -1.03861 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.003458 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-2.355768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000406 0.000000 -0.000471 2 6 0 0.022270 -0.000000 1.528802 3 6 0 1.440693 0.000000 2.103998 4 6 0 1.463781 -0.000000 3.621926 5 8 0 2.828066 0.000000 4.050507 6 1 0 2.853734 -0.000000 5.012781 7 1 0 0.942768 0.887082 4.005783 8 1 0 0.942768 -0.887082 4.005783 9 1 0 1.989448 -0.877575 1.746882 10 1 0 1.989448 0.877575 1.746882 11 1 0 -0.522003 0.875806 1.899789 12 1 0 -0.522003 -0.875806 1.899789 13 1 0 -1.023404 -0.000000 -0.383918 14 1 0 0.505508 0.881945 -0.402601 15 1 0 0.505508 -0.881945 -0.402601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529441 0.000000 3 C 2.550599 1.530612 0.000000 4 C 3.907123 2.541480 1.518104 0.000000 5 O 4.940716 3.772464 2.390335 1.430019 0.000000 6 H 5.768780 4.489465 3.233838 1.966329 0.962617 7 H 4.210293 2.787412 2.156764 1.098051 2.084050 8 H 4.210293 2.787412 2.156764 1.098051 2.084050 9 H 2.789785 2.165060 1.094898 2.135943 2.603864 10 H 2.789785 2.165060 1.094898 2.135943 2.603864 11 H 2.156407 1.095856 2.158914 2.770583 4.076222 12 H 2.156407 1.095856 2.158914 2.770583 4.076222 13 H 1.092501 2.179893 3.501642 4.715176 5.873495 14 H 1.093382 2.177536 2.816990 4.230004 5.099242 15 H 1.093382 2.177536 2.816990 4.230004 5.099242 6 7 8 9 10 6 H 0.000000 7 H 2.335113 0.000000 8 H 2.335113 1.774163 0.000000 9 H 3.490448 3.051588 2.489632 0.000000 10 H 3.490448 2.489632 3.051588 1.755150 0.000000 11 H 4.674757 2.565325 3.112641 3.066775 2.516102 12 H 4.674757 3.112641 2.565325 2.516102 3.066775 13 H 6.645041 4.891035 4.891035 3.793116 3.793116 14 H 5.968111 4.430019 4.770168 3.149327 2.611967 15 H 5.968111 4.770168 4.430019 2.611967 3.149327 11 12 13 14 15 11 H 0.000000 12 H 1.751612 0.000000 13 H 2.496750 2.496750 0.000000 14 H 2.521273 3.073510 1.765148 0.000000 15 H 3.073510 2.521273 1.765148 1.763890 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 2.533915 -0.049774 0.000000 2 6 0 1.171125 0.644484 0.000000 3 6 0 -0.000000 -0.341030 -0.000000 4 6 0 -1.352951 0.347565 -0.000000 5 8 0 -2.369151 -0.658563 -0.000000 6 1 0 -3.231993 -0.231790 -0.000000 7 1 0 -1.449001 0.987546 0.887082 8 1 0 -1.449001 0.987546 -0.887082 9 1 0 0.059447 -0.993050 -0.877575 10 1 0 0.059447 -0.993050 0.877575 11 1 0 1.097319 1.299021 0.875806 12 1 0 1.097319 1.299021 -0.875806 13 1 0 3.350795 0.675667 0.000000 14 1 0 2.653174 -0.684939 0.881945 15 1 0 2.653174 -0.684939 -0.881945 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8217447 1.9674722 1.8634010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 129 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.6866139653 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 195 RedAO= T EigKep= 1.95D-05 NBF= 129 66 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 129 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198988/Gau-1556515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000920 Ang= 0.11 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -233.748483579 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0045 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 -0.000000869 0.000000000 -0.000043094 2 6 0.000062730 0.000000000 0.000092366 3 6 -0.000036224 0.000000000 -0.000175154 4 6 -0.000005740 0.000000000 0.000093026 5 8 -0.000087900 0.000000000 0.000052289 6 1 -0.000031932 -0.000000000 -0.000104533 7 1 0.000039737 0.000004119 0.000008620 8 1 0.000039737 -0.000004119 0.000008620 9 1 0.000006541 -0.000003942 0.000017539 10 1 0.000006541 0.000003942 0.000017539 11 1 -0.000004525 0.000011032 -0.000002435 12 1 -0.000004525 -0.000011032 -0.000002435 13 1 0.000009576 0.000000000 0.000019866 14 1 0.000003427 0.000005187 0.000008892 15 1 0.000003427 -0.000005187 0.000008892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175154 RMS 0.000042817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129303 RMS 0.000028154 Search for a local minimum. Step number 5 out of a maximum of 79 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= -2.19D-06 DEPred=-2.36D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-03 DXNew= 8.4853D-01 1.5885D-02 Trust test= 9.30D-01 RLast= 5.30D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03386 Eigenvalues --- 0.03403 0.04202 0.04721 0.05048 0.05375 Eigenvalues --- 0.05414 0.05650 0.08092 0.08335 0.10921 Eigenvalues --- 0.12208 0.12220 0.13526 0.15272 0.16000 Eigenvalues --- 0.16073 0.17047 0.21310 0.21973 0.23099 Eigenvalues --- 0.26440 0.27986 0.28682 0.33529 0.34758 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34848 0.38972 0.46489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.90723649D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94134 0.04744 0.01122 Iteration 1 RMS(Cart)= 0.00017626 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.77D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89023 0.00000 0.00004 -0.00002 0.00002 2.89024 R2 2.06453 -0.00002 -0.00001 -0.00003 -0.00004 2.06449 R3 2.06619 0.00000 -0.00000 0.00001 0.00000 2.06620 R4 2.06619 0.00000 -0.00000 0.00001 0.00000 2.06620 R5 2.89244 -0.00009 0.00009 -0.00038 -0.00030 2.89214 R6 2.07087 0.00001 -0.00003 0.00006 0.00003 2.07090 R7 2.07087 0.00001 -0.00003 0.00006 0.00003 2.07090 R8 2.86880 0.00006 -0.00009 0.00032 0.00023 2.86903 R9 2.06906 0.00000 -0.00003 0.00003 0.00000 2.06906 R10 2.06906 0.00000 -0.00003 0.00003 0.00000 2.06906 R11 2.70234 -0.00013 0.00003 -0.00027 -0.00024 2.70211 R12 2.07501 -0.00001 -0.00004 0.00002 -0.00002 2.07499 R13 2.07501 -0.00001 -0.00004 0.00002 -0.00002 2.07499 R14 1.81908 -0.00011 -0.00010 -0.00013 -0.00023 1.81886 A1 1.94424 -0.00002 -0.00004 -0.00005 -0.00010 1.94415 A2 1.94001 -0.00001 -0.00001 -0.00005 -0.00006 1.93995 A3 1.94001 -0.00001 -0.00001 -0.00005 -0.00006 1.93995 A4 1.87988 0.00001 0.00002 0.00006 0.00008 1.87996 A5 1.87988 0.00001 0.00002 0.00006 0.00008 1.87996 A6 1.87683 0.00001 0.00004 0.00004 0.00008 1.87690 A7 1.97088 -0.00002 -0.00005 -0.00006 -0.00011 1.97077 A8 1.90830 0.00000 -0.00001 -0.00002 -0.00002 1.90828 A9 1.90830 0.00000 -0.00001 -0.00002 -0.00002 1.90828 A10 1.91032 0.00001 -0.00003 0.00007 0.00005 1.91037 A11 1.91032 0.00001 -0.00003 0.00007 0.00005 1.91037 A12 1.85192 -0.00000 0.00012 -0.00005 0.00007 1.85199 A13 1.97126 -0.00006 -0.00004 -0.00022 -0.00026 1.97100 A14 1.91972 0.00003 -0.00005 0.00023 0.00018 1.91990 A15 1.91972 0.00003 -0.00005 0.00023 0.00018 1.91990 A16 1.89495 0.00001 0.00002 -0.00012 -0.00010 1.89485 A17 1.89495 0.00001 0.00002 -0.00012 -0.00010 1.89485 A18 1.85964 -0.00001 0.00010 0.00001 0.00011 1.85975 A19 1.89039 -0.00001 -0.00002 -0.00001 -0.00003 1.89036 A20 1.92019 0.00002 0.00007 0.00004 0.00011 1.92029 A21 1.92019 0.00002 0.00007 0.00004 0.00011 1.92029 A22 1.92614 -0.00002 -0.00012 -0.00007 -0.00019 1.92595 A23 1.92614 -0.00002 -0.00012 -0.00007 -0.00019 1.92595 A24 1.88106 0.00001 0.00013 0.00007 0.00019 1.88125 A25 1.90185 -0.00005 -0.00001 -0.00019 -0.00021 1.90164 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01028 -0.00000 -0.00007 0.00004 -0.00003 -1.01031 D3 1.01028 0.00000 0.00007 -0.00004 0.00003 1.01031 D4 -1.04496 -0.00000 -0.00002 0.00001 -0.00001 -1.04497 D5 1.08635 -0.00000 -0.00008 0.00005 -0.00004 1.08631 D6 3.10691 0.00000 0.00005 -0.00003 0.00002 3.10693 D7 1.04496 0.00000 0.00002 -0.00001 0.00001 1.04497 D8 -3.10691 -0.00000 -0.00005 0.00003 -0.00002 -3.10693 D9 -1.08635 0.00000 0.00008 -0.00005 0.00004 -1.08631 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02153 -0.00001 -0.00003 -0.00014 -0.00018 -1.02171 D12 1.02153 0.00001 0.00003 0.00014 0.00018 1.02171 D13 1.01142 0.00000 0.00006 0.00001 0.00007 1.01148 D14 3.13148 -0.00001 0.00002 -0.00013 -0.00011 3.13137 D15 -1.10865 0.00002 0.00009 0.00015 0.00024 -1.10840 D16 -1.01142 -0.00000 -0.00006 -0.00001 -0.00007 -1.01148 D17 1.10865 -0.00002 -0.00009 -0.00015 -0.00024 1.10840 D18 -3.13148 0.00001 -0.00002 0.00013 0.00011 -3.13137 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.03491 -0.00002 -0.00012 -0.00006 -0.00018 -1.03510 D21 1.03491 0.00002 0.00012 0.00006 0.00018 1.03510 D22 1.00759 -0.00000 0.00007 -0.00006 0.00001 1.00760 D23 3.11427 -0.00002 -0.00005 -0.00012 -0.00017 3.11410 D24 -1.09909 0.00002 0.00019 0.00001 0.00020 -1.09889 D25 -1.00759 0.00000 -0.00007 0.00006 -0.00001 -1.00760 D26 1.09909 -0.00002 -0.00019 -0.00001 -0.00020 1.09889 D27 -3.11427 0.00002 0.00005 0.00012 0.00017 -3.11410 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.03861 -0.00001 0.00000 -0.00000 0.00000 1.03861 D30 -1.03861 0.00001 -0.00000 0.00000 -0.00000 -1.03861 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-9.534172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5306 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5181 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.43 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0981 -DE/DX = 0.0 ! ! R14 R(5,6) 0.9626 -DE/DX = -0.0001 ! ! A1 A(2,1,13) 111.3969 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.1545 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1545 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7091 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7091 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.5342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.923 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.3377 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.3377 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.4534 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.4534 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1071 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9448 -DE/DX = -0.0001 ! ! A14 A(2,3,9) 109.9919 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.9919 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.5724 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.5724 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.5496 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.3112 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.0185 -DE/DX = 0.0 ! ! A21 A(3,4,8) 110.0185 -DE/DX = 0.0 ! ! A22 A(5,4,7) 110.3594 -DE/DX = 0.0 ! ! A23 A(5,4,8) 110.3594 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.7766 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.9678 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.8849 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.8849 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.8721 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 62.2431 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.0128 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.8721 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.0128 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -62.2431 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -58.5294 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.5294 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 57.9499 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) 179.4205 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -63.5207 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -57.9499 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 63.5207 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -179.4205 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -59.2962 -DE/DX = 0.0 ! ! D21 D(2,3,4,8) 59.2962 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 57.7306 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 178.4345 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -62.9732 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -57.7306 -DE/DX = 0.0 ! ! D26 D(10,3,4,7) 62.9732 -DE/DX = 0.0 ! ! D27 D(10,3,4,8) -178.4345 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(7,4,5,6) 59.5081 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) -59.5081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000406 0.000000 -0.000471 2 6 0 0.022270 -0.000000 1.528802 3 6 0 1.440693 0.000000 2.103998 4 6 0 1.463781 -0.000000 3.621926 5 8 0 2.828066 0.000000 4.050507 6 1 0 2.853734 -0.000000 5.012781 7 1 0 0.942768 0.887082 4.005783 8 1 0 0.942768 -0.887082 4.005783 9 1 0 1.989448 -0.877575 1.746882 10 1 0 1.989448 0.877575 1.746882 11 1 0 -0.522003 0.875806 1.899789 12 1 0 -0.522003 -0.875806 1.899789 13 1 0 -1.023404 -0.000000 -0.383918 14 1 0 0.505508 0.881945 -0.402601 15 1 0 0.505508 -0.881945 -0.402601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529441 0.000000 3 C 2.550599 1.530612 0.000000 4 C 3.907123 2.541480 1.518104 0.000000 5 O 4.940716 3.772464 2.390335 1.430019 0.000000 6 H 5.768780 4.489465 3.233838 1.966329 0.962617 7 H 4.210293 2.787412 2.156764 1.098051 2.084050 8 H 4.210293 2.787412 2.156764 1.098051 2.084050 9 H 2.789785 2.165060 1.094898 2.135943 2.603864 10 H 2.789785 2.165060 1.094898 2.135943 2.603864 11 H 2.156407 1.095856 2.158914 2.770583 4.076222 12 H 2.156407 1.095856 2.158914 2.770583 4.076222 13 H 1.092501 2.179893 3.501642 4.715176 5.873495 14 H 1.093382 2.177536 2.816990 4.230004 5.099242 15 H 1.093382 2.177536 2.816990 4.230004 5.099242 6 7 8 9 10 6 H 0.000000 7 H 2.335113 0.000000 8 H 2.335113 1.774163 0.000000 9 H 3.490448 3.051588 2.489632 0.000000 10 H 3.490448 2.489632 3.051588 1.755150 0.000000 11 H 4.674757 2.565325 3.112641 3.066775 2.516102 12 H 4.674757 3.112641 2.565325 2.516102 3.066775 13 H 6.645041 4.891035 4.891035 3.793116 3.793116 14 H 5.968111 4.430019 4.770168 3.149327 2.611967 15 H 5.968111 4.770168 4.430019 2.611967 3.149327 11 12 13 14 15 11 H 0.000000 12 H 1.751612 0.000000 13 H 2.496750 2.496750 0.000000 14 H 2.521273 3.073510 1.765148 0.000000 15 H 3.073510 2.521273 1.765148 1.763890 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 2.533915 -0.049774 0.000000 2 6 0 1.171125 0.644484 -0.000000 3 6 0 0.000000 -0.341030 0.000000 4 6 0 -1.352951 0.347565 -0.000000 5 8 0 -2.369151 -0.658563 0.000000 6 1 0 -3.231993 -0.231790 -0.000000 7 1 0 -1.449001 0.987546 0.887082 8 1 0 -1.449001 0.987546 -0.887082 9 1 0 0.059447 -0.993050 -0.877575 10 1 0 0.059447 -0.993050 0.877575 11 1 0 1.097319 1.299021 0.875806 12 1 0 1.097319 1.299021 -0.875806 13 1 0 3.350795 0.675667 0.000000 14 1 0 2.653174 -0.684939 0.881945 15 1 0 2.653174 -0.684939 -0.881945 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8217447 1.9674722 1.8634010 ********************************************************************** 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12325 -10.21535 -10.16834 -10.16245 -10.15867 Alpha occ. eigenvalues -- -1.02173 -0.79806 -0.72350 -0.62960 -0.58413 Alpha occ. eigenvalues -- -0.51347 -0.48531 -0.43690 -0.43512 -0.40459 Alpha occ. eigenvalues -- -0.37017 -0.36313 -0.34107 -0.33149 -0.32905 Alpha occ. eigenvalues -- -0.27921 Alpha virt. eigenvalues -- -0.00020 0.01109 0.02516 0.03182 0.03966 Alpha virt. eigenvalues -- 0.05593 0.06390 0.07022 0.08243 0.08276 Alpha virt. eigenvalues -- 0.09701 0.10548 0.12046 0.13243 0.14880 Alpha virt. eigenvalues -- 0.15647 0.16807 0.18041 0.18195 0.19084 Alpha virt. eigenvalues -- 0.19320 0.21015 0.22084 0.22754 0.23155 Alpha virt. eigenvalues -- 0.24113 0.24410 0.25281 0.27354 0.28237 Alpha virt. eigenvalues -- 0.28517 0.29641 0.35381 0.36106 0.39282 Alpha virt. eigenvalues -- 0.40244 0.40860 0.44926 0.45774 0.48008 Alpha virt. eigenvalues -- 0.50799 0.52115 0.53593 0.54478 0.58483 Alpha virt. eigenvalues -- 0.58959 0.59134 0.61457 0.61664 0.62363 Alpha virt. eigenvalues -- 0.62950 0.65442 0.67578 0.69802 0.70884 Alpha virt. eigenvalues -- 0.72125 0.72772 0.75593 0.77118 0.87249 Alpha virt. eigenvalues -- 0.87938 0.88456 0.91584 0.93081 0.96342 Alpha virt. eigenvalues -- 0.97960 1.01072 1.02625 1.03761 1.07398 Alpha virt. eigenvalues -- 1.08076 1.14150 1.14470 1.19126 1.21643 Alpha virt. eigenvalues -- 1.24438 1.25310 1.25941 1.30734 1.33441 Alpha virt. eigenvalues -- 1.37027 1.37952 1.43311 1.47164 1.48014 Alpha virt. eigenvalues -- 1.53767 1.54351 1.60315 1.69532 1.70348 Alpha virt. eigenvalues -- 1.71026 1.72610 1.77723 1.78095 1.85399 Alpha virt. eigenvalues -- 1.91781 1.94813 1.98029 2.07289 2.08515 Alpha virt. eigenvalues -- 2.14237 2.14417 2.18040 2.21688 2.21918 Alpha virt. eigenvalues -- 2.23984 2.24309 2.29845 2.33491 2.34892 Alpha virt. eigenvalues -- 2.36706 2.37930 2.40015 2.42891 2.46478 Alpha virt. eigenvalues -- 2.47273 2.48604 2.58302 2.63363 2.64607 Alpha virt. eigenvalues -- 2.68054 2.68772 2.69726 2.70448 2.78044 Alpha virt. eigenvalues -- 2.83092 2.90076 2.90619 2.91448 2.99916 Alpha virt. eigenvalues -- 3.16843 3.24349 3.24620 3.26759 3.32149 Alpha virt. eigenvalues -- 3.32226 3.35982 3.36839 3.38655 3.43599 Alpha virt. eigenvalues -- 3.49773 3.50238 3.54870 3.57290 3.57410 Alpha virt. eigenvalues -- 3.57853 3.58651 3.60971 3.64390 3.65151 Alpha virt. eigenvalues -- 3.76120 3.81052 3.98354 4.19271 4.22652 Alpha virt. eigenvalues -- 4.23395 4.24368 4.30530 4.37898 4.48955 Alpha virt. eigenvalues -- 4.56764 5.02150 5.38758 5.80790 6.88128 Alpha virt. eigenvalues -- 6.99363 7.02362 7.15674 7.33200 23.87461 Alpha virt. eigenvalues -- 23.94073 23.97951 24.05425 49.94911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211396 0.128454 0.044313 -0.082096 0.003046 -0.000177 2 C 0.128454 5.115445 0.045994 0.134272 0.013814 -0.000235 3 C 0.044313 0.045994 5.447185 -0.004038 -0.081489 0.002746 4 C -0.082096 0.134272 -0.004038 5.095726 0.197727 0.003941 5 O 0.003046 0.013814 -0.081489 0.197727 8.152872 0.230387 6 H -0.000177 -0.000235 0.002746 0.003941 0.230387 0.519727 7 H -0.001665 -0.005185 -0.070319 0.454729 -0.045627 -0.007102 8 H -0.001665 -0.005185 -0.070319 0.454729 -0.045627 -0.007102 9 H -0.006819 -0.043827 0.432775 -0.040540 0.003834 -0.000676 10 H -0.006819 -0.043827 0.432775 -0.040540 0.003834 -0.000676 11 H -0.036176 0.433823 -0.054394 -0.005906 -0.000228 -0.000016 12 H -0.036176 0.433823 -0.054394 -0.005906 -0.000228 -0.000016 13 H 0.394934 -0.037114 0.018278 0.001505 0.000034 -0.000001 14 H 0.429328 -0.044487 -0.015305 0.000291 -0.000024 0.000001 15 H 0.429328 -0.044487 -0.015305 0.000291 -0.000024 0.000001 7 8 9 10 11 12 1 C -0.001665 -0.001665 -0.006819 -0.006819 -0.036176 -0.036176 2 C -0.005185 -0.005185 -0.043827 -0.043827 0.433823 0.433823 3 C -0.070319 -0.070319 0.432775 0.432775 -0.054394 -0.054394 4 C 0.454729 0.454729 -0.040540 -0.040540 -0.005906 -0.005906 5 O -0.045627 -0.045627 0.003834 0.003834 -0.000228 -0.000228 6 H -0.007102 -0.007102 -0.000676 -0.000676 -0.000016 -0.000016 7 H 0.638868 -0.065056 0.008873 -0.009794 0.004285 -0.000563 8 H -0.065056 0.638868 -0.009794 0.008873 -0.000563 0.004285 9 H 0.008873 -0.009794 0.588020 -0.041938 0.008596 -0.008807 10 H -0.009794 0.008873 -0.041938 0.588020 -0.008807 0.008596 11 H 0.004285 -0.000563 0.008596 -0.008807 0.616372 -0.048556 12 H -0.000563 0.004285 -0.008807 0.008596 -0.048556 0.616372 13 H 0.000005 0.000005 -0.000147 -0.000147 -0.005262 -0.005262 14 H 0.000060 -0.000015 -0.000380 0.003857 -0.007928 0.008271 15 H -0.000015 0.000060 0.003857 -0.000380 0.008271 -0.007928 13 14 15 1 C 0.394934 0.429328 0.429328 2 C -0.037114 -0.044487 -0.044487 3 C 0.018278 -0.015305 -0.015305 4 C 0.001505 0.000291 0.000291 5 O 0.000034 -0.000024 -0.000024 6 H -0.000001 0.000001 0.000001 7 H 0.000005 0.000060 -0.000015 8 H 0.000005 -0.000015 0.000060 9 H -0.000147 -0.000380 0.003857 10 H -0.000147 0.003857 -0.000380 11 H -0.005262 -0.007928 0.008271 12 H -0.005262 0.008271 -0.007928 13 H 0.579091 -0.029643 -0.029643 14 H -0.029643 0.577106 -0.035619 15 H -0.029643 -0.035619 0.577106 Mulliken charges: 1 1 C -0.469205 2 C -0.081281 3 C -0.058504 4 C -0.164183 5 O -0.432300 6 H 0.259198 7 H 0.098507 8 H 0.098507 9 H 0.106972 10 H 0.106972 11 H 0.096491 12 H 0.096491 13 H 0.113367 14 H 0.114485 15 H 0.114485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126867 2 C 0.111700 3 C 0.155440 4 C 0.032830 5 O -0.173103 Electronic spatial extent (au): = 671.7899 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1274 Y= 1.6353 Z= -0.0000 Tot= 1.6403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4309 YY= -35.6791 ZZ= -33.6276 XY= -3.7956 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8150 YY= -2.4333 ZZ= -0.3817 XY= -3.7956 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.1963 YYY= -0.6972 ZZZ= -0.0000 XYY= 0.5753 XXY= 8.7040 XXZ= 0.0000 XZZ= -2.3602 YZZ= -0.3086 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.5455 YYYY= -119.8703 ZZZZ= -64.4740 XXXY= -37.9844 XXXZ= 0.0000 YYYX= -30.1470 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -146.9048 XXZZ= -133.1221 YYZZ= -28.4921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.0407 N-N= 1.846866139653D+02 E-N=-9.139942406928D+02 KE= 2.327074559271D+02 Symmetry A' KE= 2.200607890010D+02 Symmetry A" KE= 1.264666692616D+01 B after Tr= 0.003254 -0.000000 0.000137 Rot= 1.000000 0.000000 -0.000430 0.000000 Ang= -0.05 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 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,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 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.52944142 B2=1.53061152 B3=1.51810435 B4=1.43001902 B5=0.96261666 B6=1.09805054 B7=1.09805054 B8=1.09489781 B9=1.09489781 B10=1.09585637 B11=1.09585637 B12=1.09250051 B13=1.09338164 B14=1.09338164 A1=112.92295638 A2=112.94484791 A3=108.31117271 A4=108.96775295 A5=110.01851222 A6=110.01851222 A7=109.99186258 A8=109.99186258 A9=109.33770299 A10=109.33770299 A11=111.39687053 A12=111.15450988 A13=111.15450988 D1=180. D2=180. D3=180. D4=-59.29615977 D5=59.29615977 D6=-58.5294021 D7=58.5294021 D8=122.11511005 D9=-122.11511005 D10=180. D11=-59.87205278 D12=59.87205278 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H10O1\BESSELMAN\24-De c-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H10O n- butanol\\0,1\C,-0.000406111,0.,-0.0004711494\C,0.0222702499,0.,1.52880 21599\C,1.4406925745,0.,2.1039975347\C,1.4637808165,0.,3.6219263064\O, 2.8280656224,0.,4.0505069393\H,2.8537342889,0.,5.0127813023\H,0.942767 5105,0.887081675,4.0057833532\H,0.9427675105,-0.887081675,4.0057833532 \H,1.9894477113,-0.8775747669,1.74688195\H,1.9894477113,0.8775747669,1 .74688195\H,-0.5220030835,0.8758059972,1.8997894585\H,-0.5220030835,-0 .8758059972,1.8997894585\H,-1.0234044832,0.,-0.3839182603\H,0.50550771 36,0.8819447794,-0.4026005133\H,0.5055077136,-0.8819447794,-0.40260051 33\\Version=ES64L-G16RevC.01\State=1-A'\HF=-233.7484836\RMSD=5.778e-09 \RMSF=4.282e-05\Dipole=-0.5454703,0.,0.3448411\Quadrupole=-3.2887527,- 0.2837826,3.5725353,0.,0.020916,0.\PG=CS [SG(C4H2O1),X(H8)]\\@ The archive entry for this job was punched. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 4 minutes 39.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 40.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 12:14:20 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198988/Gau-1556515.chk" ---------------- C4H10O n-butanol ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.000406111,0.,-0.0004711494 C,0,0.0222702499,0.,1.5288021599 C,0,1.4406925745,0.,2.1039975347 C,0,1.4637808165,0.,3.6219263064 O,0,2.8280656224,0.,4.0505069393 H,0,2.8537342889,0.,5.0127813023 H,0,0.9427675105,0.887081675,4.0057833532 H,0,0.9427675105,-0.887081675,4.0057833532 H,0,1.9894477113,-0.8775747669,1.74688195 H,0,1.9894477113,0.8775747669,1.74688195 H,0,-0.5220030835,0.8758059972,1.8997894585 H,0,-0.5220030835,-0.8758059972,1.8997894585 H,0,-1.0234044832,0.,-0.3839182603 H,0,0.5055077136,0.8819447794,-0.4026005133 H,0,0.5055077136,-0.8819447794,-0.4026005133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0925 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5306 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0959 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5181 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.43 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0981 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0981 calculate D2E/DX2 analytically ! ! R14 R(5,6) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.3969 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.1545 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.1545 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.7091 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.7091 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.5342 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.923 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.3377 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.3377 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 109.4534 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.4534 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.1071 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.9448 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.9919 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.9919 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.5724 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.5724 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 106.5496 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.3112 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 110.0185 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 110.0185 calculate D2E/DX2 analytically ! ! A22 A(5,4,7) 110.3594 calculate D2E/DX2 analytically ! ! A23 A(5,4,8) 110.3594 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.7766 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.9678 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -57.8849 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 57.8849 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -59.8721 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 62.2431 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 178.0128 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 59.8721 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -178.0128 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -62.2431 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -58.5294 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 58.5294 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 57.9499 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,9) 179.4205 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -63.5207 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -57.9499 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,9) 63.5207 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) -179.4205 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -59.2962 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,8) 59.2962 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) 57.7306 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,7) 178.4345 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,8) -62.9732 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -57.7306 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,7) 62.9732 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,8) -178.4345 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,6) 59.5081 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) -59.5081 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 -0.000406 0.000000 -0.000471 2 6 0 0.022270 -0.000000 1.528802 3 6 0 1.440693 0.000000 2.103998 4 6 0 1.463781 -0.000000 3.621926 5 8 0 2.828066 0.000000 4.050507 6 1 0 2.853734 -0.000000 5.012781 7 1 0 0.942768 0.887082 4.005783 8 1 0 0.942768 -0.887082 4.005783 9 1 0 1.989448 -0.877575 1.746882 10 1 0 1.989448 0.877575 1.746882 11 1 0 -0.522003 0.875806 1.899789 12 1 0 -0.522003 -0.875806 1.899789 13 1 0 -1.023404 -0.000000 -0.383918 14 1 0 0.505508 0.881945 -0.402601 15 1 0 0.505508 -0.881945 -0.402601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529441 0.000000 3 C 2.550599 1.530612 0.000000 4 C 3.907123 2.541480 1.518104 0.000000 5 O 4.940716 3.772464 2.390335 1.430019 0.000000 6 H 5.768780 4.489465 3.233838 1.966329 0.962617 7 H 4.210293 2.787412 2.156764 1.098051 2.084050 8 H 4.210293 2.787412 2.156764 1.098051 2.084050 9 H 2.789785 2.165060 1.094898 2.135943 2.603864 10 H 2.789785 2.165060 1.094898 2.135943 2.603864 11 H 2.156407 1.095856 2.158914 2.770583 4.076222 12 H 2.156407 1.095856 2.158914 2.770583 4.076222 13 H 1.092501 2.179893 3.501642 4.715176 5.873495 14 H 1.093382 2.177536 2.816990 4.230004 5.099242 15 H 1.093382 2.177536 2.816990 4.230004 5.099242 6 7 8 9 10 6 H 0.000000 7 H 2.335113 0.000000 8 H 2.335113 1.774163 0.000000 9 H 3.490448 3.051588 2.489632 0.000000 10 H 3.490448 2.489632 3.051588 1.755150 0.000000 11 H 4.674757 2.565325 3.112641 3.066775 2.516102 12 H 4.674757 3.112641 2.565325 2.516102 3.066775 13 H 6.645041 4.891035 4.891035 3.793116 3.793116 14 H 5.968111 4.430019 4.770168 3.149327 2.611967 15 H 5.968111 4.770168 4.430019 2.611967 3.149327 11 12 13 14 15 11 H 0.000000 12 H 1.751612 0.000000 13 H 2.496750 2.496750 0.000000 14 H 2.521273 3.073510 1.765148 0.000000 15 H 3.073510 2.521273 1.765148 1.763890 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 2.533915 -0.049774 -0.000000 2 6 0 1.171125 0.644484 -0.000000 3 6 0 0.000000 -0.341030 0.000000 4 6 0 -1.352951 0.347565 0.000000 5 8 0 -2.369151 -0.658563 0.000000 6 1 0 -3.231993 -0.231790 0.000000 7 1 0 -1.449001 0.987546 0.887082 8 1 0 -1.449001 0.987546 -0.887082 9 1 0 0.059447 -0.993050 -0.877575 10 1 0 0.059447 -0.993050 0.877575 11 1 0 1.097319 1.299021 0.875806 12 1 0 1.097319 1.299021 -0.875806 13 1 0 3.350795 0.675667 -0.000000 14 1 0 2.653174 -0.684939 0.881945 15 1 0 2.653174 -0.684939 -0.881945 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8217447 1.9674722 1.8634010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 129 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.6866139653 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 195 RedAO= T EigKep= 1.95D-05 NBF= 129 66 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 129 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198988/Gau-1556515.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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -233.748483579 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 195 NOA= 21 NOB= 21 NVA= 174 NVB= 174 **** Warning!!: The largest alpha MO coefficient is 0.52475370D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.02D-14 2.78D-09 XBig12= 3.34D+01 1.48D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.02D-14 2.78D-09 XBig12= 2.59D+00 3.58D-01. 36 vectors produced by pass 2 Test12= 1.02D-14 2.78D-09 XBig12= 4.29D-02 3.54D-02. 36 vectors produced by pass 3 Test12= 1.02D-14 2.78D-09 XBig12= 1.57D-04 3.48D-03. 36 vectors produced by pass 4 Test12= 1.02D-14 2.78D-09 XBig12= 3.14D-07 8.92D-05. 23 vectors produced by pass 5 Test12= 1.02D-14 2.78D-09 XBig12= 3.34D-10 1.80D-06. 6 vectors produced by pass 6 Test12= 1.02D-14 2.78D-09 XBig12= 2.52D-13 6.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 209 with 36 vectors. Isotropic polarizability for W= 0.000000 55.57 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12325 -10.21535 -10.16834 -10.16245 -10.15867 Alpha occ. eigenvalues -- -1.02173 -0.79806 -0.72350 -0.62960 -0.58413 Alpha occ. eigenvalues -- -0.51347 -0.48531 -0.43690 -0.43512 -0.40459 Alpha occ. eigenvalues -- -0.37017 -0.36313 -0.34107 -0.33149 -0.32905 Alpha occ. eigenvalues -- -0.27921 Alpha virt. eigenvalues -- -0.00020 0.01109 0.02516 0.03182 0.03966 Alpha virt. eigenvalues -- 0.05593 0.06390 0.07022 0.08243 0.08276 Alpha virt. eigenvalues -- 0.09701 0.10548 0.12046 0.13243 0.14880 Alpha virt. eigenvalues -- 0.15647 0.16807 0.18041 0.18195 0.19084 Alpha virt. eigenvalues -- 0.19320 0.21015 0.22084 0.22754 0.23155 Alpha virt. eigenvalues -- 0.24113 0.24410 0.25281 0.27354 0.28237 Alpha virt. eigenvalues -- 0.28517 0.29641 0.35381 0.36106 0.39282 Alpha virt. eigenvalues -- 0.40244 0.40860 0.44926 0.45774 0.48008 Alpha virt. eigenvalues -- 0.50799 0.52115 0.53593 0.54478 0.58483 Alpha virt. eigenvalues -- 0.58959 0.59134 0.61457 0.61664 0.62363 Alpha virt. eigenvalues -- 0.62950 0.65442 0.67578 0.69802 0.70884 Alpha virt. eigenvalues -- 0.72125 0.72772 0.75593 0.77118 0.87249 Alpha virt. eigenvalues -- 0.87938 0.88456 0.91584 0.93081 0.96342 Alpha virt. eigenvalues -- 0.97960 1.01072 1.02625 1.03761 1.07398 Alpha virt. eigenvalues -- 1.08076 1.14150 1.14470 1.19126 1.21643 Alpha virt. eigenvalues -- 1.24438 1.25310 1.25941 1.30734 1.33441 Alpha virt. eigenvalues -- 1.37027 1.37952 1.43311 1.47164 1.48014 Alpha virt. eigenvalues -- 1.53767 1.54351 1.60315 1.69532 1.70348 Alpha virt. eigenvalues -- 1.71026 1.72610 1.77723 1.78095 1.85399 Alpha virt. eigenvalues -- 1.91781 1.94813 1.98029 2.07289 2.08515 Alpha virt. eigenvalues -- 2.14237 2.14417 2.18040 2.21688 2.21918 Alpha virt. eigenvalues -- 2.23984 2.24309 2.29845 2.33491 2.34892 Alpha virt. eigenvalues -- 2.36706 2.37930 2.40015 2.42891 2.46478 Alpha virt. eigenvalues -- 2.47273 2.48604 2.58302 2.63363 2.64607 Alpha virt. eigenvalues -- 2.68054 2.68772 2.69726 2.70448 2.78044 Alpha virt. eigenvalues -- 2.83092 2.90076 2.90619 2.91448 2.99916 Alpha virt. eigenvalues -- 3.16843 3.24349 3.24620 3.26759 3.32149 Alpha virt. eigenvalues -- 3.32226 3.35982 3.36839 3.38655 3.43599 Alpha virt. eigenvalues -- 3.49773 3.50238 3.54870 3.57290 3.57410 Alpha virt. eigenvalues -- 3.57853 3.58651 3.60971 3.64390 3.65151 Alpha virt. eigenvalues -- 3.76120 3.81052 3.98354 4.19271 4.22652 Alpha virt. eigenvalues -- 4.23395 4.24368 4.30530 4.37898 4.48955 Alpha virt. eigenvalues -- 4.56764 5.02150 5.38758 5.80790 6.88128 Alpha virt. eigenvalues -- 6.99363 7.02362 7.15674 7.33200 23.87461 Alpha virt. eigenvalues -- 23.94073 23.97951 24.05425 49.94911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211396 0.128454 0.044313 -0.082096 0.003046 -0.000177 2 C 0.128454 5.115446 0.045994 0.134272 0.013814 -0.000235 3 C 0.044313 0.045994 5.447185 -0.004038 -0.081489 0.002746 4 C -0.082096 0.134272 -0.004038 5.095726 0.197727 0.003941 5 O 0.003046 0.013814 -0.081489 0.197727 8.152872 0.230387 6 H -0.000177 -0.000235 0.002746 0.003941 0.230387 0.519727 7 H -0.001665 -0.005185 -0.070319 0.454729 -0.045627 -0.007102 8 H -0.001665 -0.005185 -0.070319 0.454729 -0.045627 -0.007102 9 H -0.006819 -0.043826 0.432775 -0.040540 0.003834 -0.000676 10 H -0.006819 -0.043826 0.432775 -0.040540 0.003834 -0.000676 11 H -0.036176 0.433823 -0.054394 -0.005906 -0.000228 -0.000016 12 H -0.036176 0.433823 -0.054394 -0.005906 -0.000228 -0.000016 13 H 0.394934 -0.037114 0.018278 0.001505 0.000034 -0.000001 14 H 0.429328 -0.044487 -0.015305 0.000291 -0.000024 0.000001 15 H 0.429328 -0.044487 -0.015305 0.000291 -0.000024 0.000001 7 8 9 10 11 12 1 C -0.001665 -0.001665 -0.006819 -0.006819 -0.036176 -0.036176 2 C -0.005185 -0.005185 -0.043826 -0.043826 0.433823 0.433823 3 C -0.070319 -0.070319 0.432775 0.432775 -0.054394 -0.054394 4 C 0.454729 0.454729 -0.040540 -0.040540 -0.005906 -0.005906 5 O -0.045627 -0.045627 0.003834 0.003834 -0.000228 -0.000228 6 H -0.007102 -0.007102 -0.000676 -0.000676 -0.000016 -0.000016 7 H 0.638868 -0.065056 0.008873 -0.009794 0.004285 -0.000563 8 H -0.065056 0.638868 -0.009794 0.008873 -0.000563 0.004285 9 H 0.008873 -0.009794 0.588020 -0.041938 0.008596 -0.008807 10 H -0.009794 0.008873 -0.041938 0.588020 -0.008807 0.008596 11 H 0.004285 -0.000563 0.008596 -0.008807 0.616372 -0.048556 12 H -0.000563 0.004285 -0.008807 0.008596 -0.048556 0.616372 13 H 0.000005 0.000005 -0.000147 -0.000147 -0.005262 -0.005262 14 H 0.000060 -0.000015 -0.000380 0.003857 -0.007928 0.008271 15 H -0.000015 0.000060 0.003857 -0.000380 0.008271 -0.007928 13 14 15 1 C 0.394934 0.429328 0.429328 2 C -0.037114 -0.044487 -0.044487 3 C 0.018278 -0.015305 -0.015305 4 C 0.001505 0.000291 0.000291 5 O 0.000034 -0.000024 -0.000024 6 H -0.000001 0.000001 0.000001 7 H 0.000005 0.000060 -0.000015 8 H 0.000005 -0.000015 0.000060 9 H -0.000147 -0.000380 0.003857 10 H -0.000147 0.003857 -0.000380 11 H -0.005262 -0.007928 0.008271 12 H -0.005262 0.008271 -0.007928 13 H 0.579091 -0.029643 -0.029643 14 H -0.029643 0.577106 -0.035619 15 H -0.029643 -0.035619 0.577106 Mulliken charges: 1 1 C -0.469206 2 C -0.081281 3 C -0.058503 4 C -0.164183 5 O -0.432300 6 H 0.259198 7 H 0.098507 8 H 0.098507 9 H 0.106972 10 H 0.106972 11 H 0.096491 12 H 0.096491 13 H 0.113368 14 H 0.114485 15 H 0.114485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126867 2 C 0.111700 3 C 0.155440 4 C 0.032830 5 O -0.173102 APT charges: 1 1 C 0.080600 2 C 0.132114 3 C 0.053328 4 C 0.532928 5 O -0.637963 6 H 0.238713 7 H -0.076614 8 H -0.076614 9 H -0.031477 10 H -0.031477 11 H -0.049998 12 H -0.049998 13 H -0.033621 14 H -0.024960 15 H -0.024960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002942 2 C 0.032118 3 C -0.009626 4 C 0.379699 5 O -0.399250 Electronic spatial extent (au): = 671.7899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1274 Y= 1.6353 Z= -0.0000 Tot= 1.6403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4309 YY= -35.6791 ZZ= -33.6276 XY= -3.7956 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8150 YY= -2.4333 ZZ= -0.3817 XY= -3.7956 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.1962 YYY= -0.6972 ZZZ= -0.0000 XYY= 0.5753 XXY= 8.7040 XXZ= -0.0000 XZZ= -2.3602 YZZ= -0.3086 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.5454 YYYY= -119.8703 ZZZZ= -64.4740 XXXY= -37.9844 XXXZ= -0.0000 YYYX= -30.1470 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -146.9048 XXZZ= -133.1221 YYZZ= -28.4921 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -12.0407 N-N= 1.846866139653D+02 E-N=-9.139942407738D+02 KE= 2.327074557326D+02 Symmetry A' KE= 2.200607888987D+02 Symmetry A" KE= 1.264666683383D+01 Exact polarizability: 65.299 0.715 52.740 -0.000 -0.000 48.657 Approx polarizability: 74.150 0.526 73.714 -0.000 -0.000 70.513 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 --- -7.6483 -0.0005 0.0003 0.0009 1.9569 4.8221 Low frequencies --- 104.9007 110.9663 185.9635 Diagonal vibrational polarizability: 6.0453067 2.6440254 73.4235542 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 -- 104.9002 110.9628 185.9635 Red. masses -- 1.7984 2.6951 3.0582 Frc consts -- 0.0117 0.0196 0.0623 IR Inten -- 5.6383 1.9740 2.5115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.11 -0.00 -0.00 -0.12 -0.09 -0.19 -0.00 2 6 0.00 0.00 -0.15 0.00 0.00 -0.01 0.06 0.12 0.00 3 6 0.00 0.00 -0.09 -0.00 0.00 0.26 -0.02 0.23 -0.00 4 6 -0.00 0.00 0.15 -0.00 0.00 0.12 -0.09 0.08 -0.00 5 8 0.00 -0.00 -0.05 0.00 -0.00 -0.20 0.14 -0.15 0.00 6 1 0.00 -0.00 0.17 0.00 -0.00 -0.17 0.03 -0.36 -0.00 7 1 0.05 -0.23 0.32 -0.17 -0.10 0.17 -0.21 0.05 0.00 8 1 -0.05 0.23 0.32 0.17 0.10 0.17 -0.21 0.05 -0.00 9 1 -0.11 0.08 -0.16 -0.03 -0.18 0.39 -0.01 0.22 0.01 10 1 0.11 -0.08 -0.16 0.03 0.18 0.39 -0.01 0.22 -0.01 11 1 -0.08 0.15 -0.27 0.12 0.13 -0.10 0.17 0.13 0.01 12 1 0.08 -0.15 -0.27 -0.12 -0.13 -0.10 0.17 0.13 -0.01 13 1 0.00 -0.00 -0.02 0.00 -0.00 -0.38 0.10 -0.41 0.00 14 1 -0.06 0.23 0.29 0.15 0.15 -0.04 -0.27 -0.22 -0.00 15 1 0.06 -0.23 0.29 -0.15 -0.15 -0.04 -0.27 -0.22 0.00 4 5 6 A" A" A' Frequencies -- 239.0274 246.4996 393.5682 Red. masses -- 1.0755 1.1172 3.2342 Frc consts -- 0.0362 0.0400 0.2952 IR Inten -- 97.7150 19.4655 0.1194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.28 0.01 0.00 2 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.08 0.16 -0.09 -0.00 3 6 -0.00 -0.00 0.03 0.00 -0.00 0.03 -0.09 0.10 -0.00 4 6 -0.00 0.00 -0.03 0.00 -0.00 0.05 -0.20 0.05 0.00 5 8 0.00 -0.00 -0.05 -0.00 0.00 0.01 -0.14 -0.07 0.00 6 1 -0.00 -0.00 0.89 -0.00 0.00 -0.44 -0.17 -0.13 -0.00 7 1 -0.02 0.01 -0.03 -0.01 -0.02 0.06 -0.28 0.03 0.00 8 1 0.02 -0.01 -0.03 0.01 0.02 0.06 -0.28 0.03 -0.00 9 1 0.01 -0.07 0.08 -0.05 -0.07 0.08 -0.17 0.08 0.01 10 1 -0.01 0.07 0.08 0.05 0.07 0.08 -0.17 0.08 -0.01 11 1 -0.00 0.03 -0.05 -0.01 0.08 -0.14 0.23 -0.07 -0.01 12 1 0.00 -0.03 -0.05 0.01 -0.08 -0.14 0.23 -0.07 0.01 13 1 -0.00 0.00 0.25 -0.00 0.00 0.52 0.12 0.19 -0.00 14 1 -0.11 -0.17 -0.10 -0.25 -0.34 -0.20 0.43 0.05 0.01 15 1 0.11 0.17 -0.10 0.25 0.34 -0.20 0.43 0.05 -0.01 7 8 9 A' A" A" Frequencies -- 438.6379 746.6355 815.9528 Red. masses -- 3.5247 1.0720 1.1339 Frc consts -- 0.3996 0.3521 0.4448 IR Inten -- 13.4014 2.0009 0.6584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 2 6 -0.12 -0.21 0.00 -0.00 0.00 0.06 0.00 0.00 -0.06 3 6 -0.17 -0.04 -0.00 0.00 -0.00 0.05 -0.00 -0.00 0.06 4 6 -0.00 0.20 0.00 0.00 0.00 0.01 -0.00 -0.00 0.05 5 8 0.27 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 6 1 0.11 -0.32 -0.00 -0.00 0.00 0.01 0.00 0.00 0.02 7 1 -0.03 0.19 0.01 -0.10 0.11 -0.09 -0.22 0.27 -0.17 8 1 -0.03 0.19 -0.01 0.10 -0.11 -0.09 0.22 -0.27 -0.17 9 1 -0.37 -0.05 -0.00 0.04 0.36 -0.23 -0.19 0.28 -0.16 10 1 -0.37 -0.05 0.00 -0.04 -0.36 -0.23 0.19 -0.28 -0.16 11 1 -0.15 -0.19 -0.01 -0.01 0.40 -0.25 0.18 -0.20 0.11 12 1 -0.15 -0.19 0.01 0.01 -0.40 -0.25 -0.18 0.20 0.11 13 1 -0.21 0.28 -0.00 -0.00 0.00 -0.08 -0.00 0.00 0.15 14 1 0.18 0.09 0.01 0.16 -0.13 -0.10 -0.26 0.16 0.12 15 1 0.18 0.09 -0.01 -0.16 0.13 -0.10 0.26 -0.16 0.12 10 11 12 A' A" A' Frequencies -- 904.3067 957.5412 992.8977 Red. masses -- 1.8545 1.1490 3.5261 Frc consts -- 0.8935 0.6207 2.0481 IR Inten -- 14.0914 0.0060 0.6248 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.04 -0.00 -0.00 0.00 -0.06 -0.14 0.13 0.00 2 6 -0.00 0.13 0.00 0.00 -0.00 0.03 0.17 -0.11 -0.00 3 6 -0.08 -0.16 0.00 0.00 -0.00 0.04 0.21 -0.14 -0.00 4 6 -0.05 0.03 -0.00 0.00 0.00 -0.08 -0.05 0.26 0.00 5 8 0.03 0.02 0.00 -0.00 -0.00 0.02 -0.09 -0.07 -0.00 6 1 -0.05 -0.15 0.00 -0.00 -0.00 -0.01 -0.29 -0.46 0.00 7 1 0.00 0.03 0.00 0.16 -0.25 0.13 -0.11 0.22 0.01 8 1 0.00 0.03 -0.00 -0.16 0.25 0.13 -0.11 0.22 -0.01 9 1 -0.16 -0.15 -0.01 0.34 0.14 -0.04 0.12 -0.15 -0.00 10 1 -0.16 -0.15 0.01 -0.34 -0.14 -0.04 0.12 -0.15 0.00 11 1 -0.20 0.10 0.00 0.32 0.12 -0.03 0.06 -0.13 0.00 12 1 -0.20 0.10 -0.00 -0.32 -0.12 -0.03 0.06 -0.13 -0.00 13 1 0.58 -0.46 0.00 -0.00 0.00 0.17 0.02 -0.07 -0.00 14 1 -0.24 -0.10 -0.04 -0.28 0.17 0.10 -0.34 0.07 -0.02 15 1 -0.24 -0.10 0.04 0.28 -0.17 0.10 -0.34 0.07 0.02 13 14 15 A' A' A' Frequencies -- 1046.4399 1055.0367 1112.4342 Red. masses -- 3.9116 2.5413 1.8203 Frc consts -- 2.5237 1.6667 1.3272 IR Inten -- 103.0394 0.4471 0.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.00 -0.13 0.10 0.00 -0.03 -0.11 -0.00 2 6 -0.01 -0.00 -0.00 0.25 0.01 0.00 -0.00 0.17 0.00 3 6 -0.11 0.09 -0.00 -0.17 -0.05 0.00 -0.06 -0.14 -0.00 4 6 0.35 0.14 0.00 -0.00 -0.12 -0.00 0.03 0.08 0.00 5 8 -0.17 -0.22 -0.00 0.05 0.04 0.00 -0.03 -0.02 -0.00 6 1 0.10 0.35 0.00 0.13 0.19 0.00 -0.20 -0.37 -0.00 7 1 0.27 0.06 0.02 0.03 -0.11 0.00 0.20 0.08 0.01 8 1 0.27 0.06 -0.02 0.03 -0.11 -0.00 0.20 0.08 -0.01 9 1 -0.44 0.08 -0.01 -0.35 -0.09 0.01 0.05 -0.10 -0.02 10 1 -0.44 0.08 0.01 -0.35 -0.09 -0.01 0.05 -0.10 0.02 11 1 -0.08 -0.00 -0.01 0.45 0.04 -0.01 0.24 0.18 0.01 12 1 -0.08 -0.00 0.01 0.45 0.04 0.01 0.24 0.18 -0.01 13 1 0.16 -0.12 0.00 -0.09 0.05 -0.00 -0.35 0.27 0.00 14 1 -0.10 -0.02 -0.02 -0.20 0.10 0.00 0.34 0.04 0.06 15 1 -0.10 -0.02 0.02 -0.20 0.10 -0.00 0.34 0.04 -0.06 16 17 18 A" A' A" Frequencies -- 1185.7408 1243.1771 1249.8643 Red. masses -- 1.5974 1.2773 1.3085 Frc consts -- 1.3232 1.1631 1.2044 IR Inten -- 1.3454 39.4702 0.0789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.02 -0.05 -0.00 0.00 0.00 -0.09 2 6 0.00 -0.00 0.11 0.02 0.07 0.00 -0.00 -0.00 0.12 3 6 0.00 0.00 -0.12 0.07 -0.08 -0.00 -0.00 0.00 -0.05 4 6 -0.00 -0.00 0.14 -0.02 0.06 -0.00 0.00 -0.00 -0.05 5 8 0.00 -0.00 -0.05 0.02 -0.04 0.00 -0.00 0.00 0.03 6 1 0.00 0.00 -0.00 0.34 0.62 0.00 -0.00 -0.00 0.01 7 1 0.24 0.44 -0.14 -0.41 0.01 -0.01 -0.40 -0.20 0.04 8 1 -0.24 -0.44 -0.14 -0.41 0.01 0.01 0.40 0.20 0.04 9 1 0.14 -0.24 0.08 -0.15 -0.10 -0.00 -0.31 -0.13 0.03 10 1 -0.14 0.24 0.08 -0.15 -0.10 0.00 0.31 0.13 0.03 11 1 0.06 0.23 -0.07 -0.09 0.04 0.01 -0.21 0.20 -0.06 12 1 -0.06 -0.23 -0.07 -0.09 0.04 -0.01 0.21 -0.20 -0.06 13 1 0.00 -0.00 0.13 -0.13 0.08 0.00 0.00 -0.00 0.18 14 1 -0.17 0.13 0.06 0.12 0.03 0.03 -0.19 0.17 0.07 15 1 0.17 -0.13 0.06 0.12 0.03 -0.03 0.19 -0.17 0.07 19 20 21 A' A" A" Frequencies -- 1315.6367 1316.8563 1327.1211 Red. masses -- 1.3259 1.1444 1.0684 Frc consts -- 1.3522 1.1692 1.1087 IR Inten -- 14.5189 0.8513 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.05 2 6 -0.07 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.03 3 6 -0.10 -0.05 0.00 0.00 0.00 0.09 -0.00 -0.00 -0.04 4 6 -0.02 0.06 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.03 5 8 0.01 -0.05 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 6 1 0.20 0.36 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 0.06 0.00 0.52 0.01 0.01 0.09 -0.04 0.00 8 1 -0.01 0.06 -0.00 -0.52 -0.01 0.01 -0.09 0.04 0.00 9 1 0.49 0.04 -0.02 -0.35 0.13 -0.03 -0.41 -0.11 0.01 10 1 0.49 0.04 0.02 0.35 -0.13 -0.03 0.41 0.11 0.01 11 1 0.36 0.02 -0.00 -0.27 0.01 -0.00 0.53 0.11 -0.01 12 1 0.36 0.02 0.00 0.27 -0.01 -0.00 -0.53 -0.11 -0.01 13 1 0.15 -0.10 0.00 -0.00 0.00 0.08 -0.00 0.00 -0.04 14 1 -0.05 -0.05 -0.05 -0.07 0.08 0.03 0.10 -0.08 -0.02 15 1 -0.05 -0.05 0.05 0.07 -0.08 0.03 -0.10 0.08 -0.02 22 23 24 A' A' A' Frequencies -- 1390.3629 1415.3114 1449.1873 Red. masses -- 1.5125 1.2293 1.4412 Frc consts -- 1.7227 1.4508 1.7833 IR Inten -- 2.9001 2.6890 5.3144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.00 -0.13 0.06 0.00 -0.01 0.00 0.00 2 6 0.17 0.01 0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 3 6 -0.12 0.00 0.00 0.00 0.00 -0.00 0.08 0.02 0.00 4 6 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.17 0.02 0.00 5 8 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.05 -0.00 6 1 0.07 0.12 -0.00 -0.02 -0.04 0.00 0.20 0.34 0.00 7 1 0.14 0.05 -0.00 -0.03 -0.01 -0.00 0.59 0.11 0.03 8 1 0.14 0.05 0.00 -0.03 -0.01 0.00 0.59 0.11 -0.03 9 1 0.35 0.06 -0.01 -0.02 0.02 -0.01 -0.17 -0.08 0.05 10 1 0.35 0.06 0.01 -0.02 0.02 0.01 -0.17 -0.08 -0.05 11 1 -0.54 -0.06 -0.01 -0.03 -0.01 -0.00 0.02 0.02 -0.01 12 1 -0.54 -0.06 0.01 -0.03 -0.01 0.00 0.02 0.02 0.01 13 1 -0.10 0.04 -0.00 0.35 -0.45 0.00 0.02 -0.03 -0.00 14 1 0.05 0.09 0.07 0.52 -0.12 -0.19 0.05 -0.01 -0.02 15 1 0.05 0.09 -0.07 0.52 -0.12 0.19 0.05 -0.01 0.02 25 26 27 A' A' A" Frequencies -- 1491.5148 1497.3212 1500.2263 Red. masses -- 1.0634 1.0711 1.0394 Frc consts -- 1.3937 1.4149 1.3783 IR Inten -- 0.2755 0.6544 7.9861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.03 0.00 0.00 0.00 -0.05 2 6 0.01 -0.05 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.02 3 6 -0.01 0.04 -0.00 0.01 -0.06 0.00 0.00 -0.00 0.00 4 6 0.01 0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 5 8 -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 0.02 -0.00 0.00 0.00 -0.00 7 1 -0.03 0.01 -0.01 0.04 -0.13 0.10 -0.01 0.00 -0.00 8 1 -0.03 0.01 0.01 0.04 -0.13 -0.10 0.01 -0.00 -0.00 9 1 0.05 -0.29 0.23 -0.05 0.36 -0.30 0.03 0.00 -0.00 10 1 0.05 -0.29 -0.23 -0.05 0.36 0.30 -0.03 -0.00 -0.00 11 1 -0.07 0.42 -0.34 -0.05 0.10 -0.08 0.04 -0.03 -0.00 12 1 -0.07 0.42 0.34 -0.05 0.10 0.08 -0.04 0.03 -0.00 13 1 -0.08 0.10 -0.00 -0.17 0.22 -0.00 -0.00 0.00 0.71 14 1 -0.01 -0.19 -0.14 -0.04 -0.35 -0.25 0.46 0.19 0.05 15 1 -0.01 -0.19 0.14 -0.04 -0.35 0.25 -0.46 -0.19 0.05 28 29 30 A' A' A' Frequencies -- 1509.8579 1524.4245 2971.4416 Red. masses -- 1.0828 1.0905 1.0542 Frc consts -- 1.4543 1.4930 5.4843 IR Inten -- 6.4559 3.2621 49.1060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.06 -0.00 -0.00 -0.03 0.00 -0.00 0.01 0.00 3 6 0.01 -0.03 -0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.00 4 6 -0.01 0.03 0.00 0.01 -0.07 -0.00 0.01 -0.06 -0.00 5 8 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 7 1 0.02 -0.23 0.18 -0.03 0.49 -0.38 -0.06 0.38 0.58 8 1 0.02 -0.23 -0.18 -0.03 0.49 0.38 -0.06 0.38 -0.58 9 1 -0.02 0.18 -0.15 -0.05 0.19 -0.16 0.00 -0.03 -0.04 10 1 -0.02 0.18 0.15 -0.05 0.19 0.16 0.00 -0.03 0.04 11 1 0.01 0.29 -0.24 0.00 0.15 -0.13 0.01 -0.04 -0.06 12 1 0.01 0.29 0.24 0.00 0.15 0.13 0.01 -0.04 0.06 13 1 0.15 -0.20 0.00 0.03 -0.04 -0.00 0.00 -0.00 0.00 14 1 0.03 0.34 0.25 0.00 0.07 0.05 -0.00 0.00 -0.00 15 1 0.03 0.34 -0.25 0.00 0.07 -0.05 -0.00 0.00 0.00 31 32 33 A" A' A' Frequencies -- 2996.6992 3003.0079 3018.2572 Red. masses -- 1.1069 1.0585 1.0450 Frc consts -- 5.8564 5.6241 5.6087 IR Inten -- 34.6992 22.9876 17.9529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.02 0.00 2 6 -0.00 0.00 0.00 0.01 -0.06 -0.00 0.00 -0.01 -0.00 3 6 0.00 -0.00 0.02 -0.00 0.02 0.00 0.00 -0.04 -0.00 4 6 0.00 0.00 -0.09 0.00 -0.01 -0.00 0.00 -0.00 0.00 5 8 -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 -0.07 0.40 0.55 -0.01 0.03 0.05 -0.00 0.03 0.04 8 1 0.07 -0.40 0.55 -0.01 0.03 -0.05 -0.00 0.03 -0.04 9 1 0.01 -0.10 -0.13 0.01 -0.11 -0.17 -0.03 0.25 0.36 10 1 -0.01 0.10 -0.13 0.01 -0.11 0.17 -0.03 0.25 -0.36 11 1 0.00 -0.01 -0.01 -0.04 0.38 0.55 -0.01 0.07 0.10 12 1 -0.00 0.01 -0.01 -0.04 0.38 -0.55 -0.01 0.07 -0.10 13 1 0.00 0.00 -0.00 -0.05 -0.05 -0.00 0.27 0.25 0.00 14 1 0.00 -0.00 0.01 0.01 -0.02 0.03 0.04 -0.27 0.39 15 1 -0.00 0.00 0.01 0.01 -0.02 -0.03 0.04 -0.27 -0.39 34 35 36 A' A" A" Frequencies -- 3022.2652 3023.1403 3059.4549 Red. masses -- 1.0486 1.1019 1.1057 Frc consts -- 5.6434 5.9333 6.0976 IR Inten -- 63.0567 4.0045 33.6603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.00 0.00 0.02 -0.00 -0.00 0.03 2 6 0.00 -0.01 -0.00 -0.00 0.00 -0.08 0.00 -0.00 -0.03 3 6 0.00 -0.05 0.00 -0.00 0.00 0.03 -0.00 0.00 -0.08 4 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 5 8 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 0.03 0.04 0.00 -0.02 -0.04 -0.02 0.09 0.13 8 1 -0.00 0.03 -0.04 -0.00 0.02 -0.04 0.02 -0.09 0.13 9 1 -0.03 0.29 0.42 0.02 -0.15 -0.20 -0.04 0.37 0.49 10 1 -0.03 0.29 -0.42 -0.02 0.15 -0.20 0.04 -0.37 0.49 11 1 -0.01 0.09 0.12 -0.04 0.39 0.51 -0.01 0.12 0.15 12 1 -0.01 0.09 -0.12 0.04 -0.39 0.51 0.01 -0.12 0.15 13 1 -0.27 -0.25 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 1 -0.03 0.22 -0.31 -0.01 0.09 -0.12 -0.02 0.13 -0.18 15 1 -0.03 0.22 0.31 0.01 -0.09 -0.12 0.02 -0.13 -0.18 37 38 39 A" A' A' Frequencies -- 3079.7011 3082.7285 3837.0884 Red. masses -- 1.1027 1.1012 1.0666 Frc consts -- 6.1620 6.1657 9.2526 IR Inten -- 71.0288 40.8770 28.8888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -0.05 -0.08 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.03 0.00 6 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.90 -0.43 -0.00 7 1 -0.01 0.02 0.03 -0.00 0.00 0.01 0.00 0.00 -0.00 8 1 0.01 -0.02 0.03 -0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.01 0.10 0.13 0.00 0.01 0.01 0.00 -0.00 -0.00 10 1 0.01 -0.10 0.13 0.00 0.01 -0.01 0.00 -0.00 0.00 11 1 -0.02 0.13 0.17 -0.01 0.04 0.06 -0.00 -0.00 -0.00 12 1 0.02 -0.13 0.17 -0.01 0.04 -0.06 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.02 0.63 0.57 0.00 0.00 0.00 0.00 14 1 0.07 -0.38 0.52 -0.05 0.19 -0.30 0.00 -0.00 -0.00 15 1 -0.07 0.38 0.52 -0.05 0.19 0.30 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 95.885968 917.289324 968.520030 X 0.993510 -0.113748 0.000000 Y 0.113748 0.993510 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.90330 0.09442 0.08943 Rotational constants (GHZ): 18.82174 1.96747 1.86340 Zero-point vibrational energy 358049.4 (Joules/Mol) 85.57587 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.93 159.65 267.56 343.91 354.66 (Kelvin) 566.26 631.10 1074.24 1173.97 1301.10 1377.69 1428.56 1505.59 1517.96 1600.54 1706.02 1788.65 1798.28 1892.91 1894.66 1909.43 2000.42 2036.32 2085.06 2145.96 2154.31 2158.49 2172.35 2193.31 4275.24 4311.58 4320.66 4342.60 4348.37 4349.62 4401.87 4431.00 4435.36 5520.71 Zero-point correction= 0.136374 (Hartree/Particle) Thermal correction to Energy= 0.143321 Thermal correction to Enthalpy= 0.144265 Thermal correction to Gibbs Free Energy= 0.106095 Sum of electronic and zero-point Energies= -233.612110 Sum of electronic and thermal Energies= -233.605163 Sum of electronic and thermal Enthalpies= -233.604219 Sum of electronic and thermal Free Energies= -233.642389 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.935 23.370 80.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.946 Vibrational 88.158 17.409 15.566 Vibration 1 0.605 1.945 3.361 Vibration 2 0.607 1.940 3.252 Vibration 3 0.632 1.859 2.268 Vibration 4 0.657 1.781 1.810 Vibration 5 0.661 1.769 1.755 Vibration 6 0.761 1.484 0.987 Vibration 7 0.799 1.386 0.831 Q Log10(Q) Ln(Q) Total Bot 0.158420D-48 -48.800190 -112.366590 Total V=0 0.845981D+14 13.927361 32.068933 Vib (Bot) 0.605110D-61 -61.218166 -140.960036 Vib (Bot) 1 0.195451D+01 0.291038 0.670139 Vib (Bot) 2 0.184539D+01 0.266088 0.612690 Vib (Bot) 3 0.107780D+01 0.032537 0.074920 Vib (Bot) 4 0.820690D+00 -0.085821 -0.197610 Vib (Bot) 5 0.793077D+00 -0.100684 -0.231835 Vib (Bot) 6 0.454994D+00 -0.341994 -0.787471 Vib (Bot) 7 0.394535D+00 -0.403914 -0.930047 Vib (V=0) 0.323136D+02 1.509385 3.475487 Vib (V=0) 1 0.251745D+01 0.400961 0.923247 Vib (V=0) 2 0.241193D+01 0.382364 0.880425 Vib (V=0) 3 0.168813D+01 0.227405 0.523620 Vib (V=0) 4 0.146101D+01 0.164652 0.379125 Vib (V=0) 5 0.143753D+01 0.157618 0.362930 Vib (V=0) 6 0.117603D+01 0.070419 0.162146 Vib (V=0) 7 0.113691D+01 0.055727 0.128317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250579D+08 7.398945 17.036701 Rotational 0.104479D+06 5.019031 11.556745 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000878 0.000000000 -0.000043110 2 6 0.000062759 0.000000000 0.000092384 3 6 -0.000036169 -0.000000000 -0.000175127 4 6 -0.000005722 0.000000000 0.000093029 5 8 -0.000087914 0.000000000 0.000052291 6 1 -0.000031947 0.000000000 -0.000104553 7 1 0.000039736 0.000004110 0.000008616 8 1 0.000039736 -0.000004110 0.000008616 9 1 0.000006528 -0.000003930 0.000017542 10 1 0.000006528 0.000003930 0.000017542 11 1 -0.000004544 0.000011051 -0.000002429 12 1 -0.000004544 -0.000011051 -0.000002429 13 1 0.000009554 -0.000000000 0.000019858 14 1 0.000003438 0.000005207 0.000008885 15 1 0.000003438 -0.000005207 0.000008885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175127 RMS 0.000042818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129335 RMS 0.000028157 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 --- 0.00157 0.00186 0.00243 0.00293 0.03257 Eigenvalues --- 0.03754 0.03844 0.03937 0.04556 0.04562 Eigenvalues --- 0.04894 0.06244 0.06797 0.07168 0.09756 Eigenvalues --- 0.10105 0.11959 0.12101 0.13359 0.14272 Eigenvalues --- 0.15297 0.15869 0.16363 0.20733 0.23995 Eigenvalues --- 0.27624 0.28845 0.29894 0.31166 0.31685 Eigenvalues --- 0.31912 0.32401 0.32903 0.32991 0.33140 Eigenvalues --- 0.33468 0.34118 0.36967 0.52990 Angle between quadratic step and forces= 43.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020421 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.32D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89023 0.00000 0.00000 0.00010 0.00010 2.89033 R2 2.06453 -0.00002 0.00000 -0.00005 -0.00005 2.06448 R3 2.06619 0.00000 0.00000 -0.00000 -0.00000 2.06619 R4 2.06619 0.00000 0.00000 -0.00000 -0.00000 2.06619 R5 2.89244 -0.00009 0.00000 -0.00039 -0.00039 2.89205 R6 2.07087 0.00001 0.00000 0.00003 0.00003 2.07090 R7 2.07087 0.00001 0.00000 0.00003 0.00003 2.07090 R8 2.86880 0.00006 0.00000 0.00030 0.00030 2.86910 R9 2.06906 0.00000 0.00000 -0.00001 -0.00001 2.06905 R10 2.06906 0.00000 0.00000 -0.00001 -0.00001 2.06905 R11 2.70234 -0.00013 0.00000 -0.00030 -0.00030 2.70205 R12 2.07501 -0.00001 0.00000 -0.00004 -0.00004 2.07497 R13 2.07501 -0.00001 0.00000 -0.00004 -0.00004 2.07497 R14 1.81908 -0.00011 0.00000 -0.00020 -0.00020 1.81888 A1 1.94424 -0.00002 0.00000 -0.00011 -0.00011 1.94413 A2 1.94001 -0.00001 0.00000 -0.00009 -0.00009 1.93992 A3 1.94001 -0.00001 0.00000 -0.00009 -0.00009 1.93992 A4 1.87988 0.00001 0.00000 0.00011 0.00011 1.87998 A5 1.87988 0.00001 0.00000 0.00011 0.00011 1.87998 A6 1.87683 0.00001 0.00000 0.00010 0.00010 1.87692 A7 1.97088 -0.00002 0.00000 -0.00005 -0.00005 1.97083 A8 1.90830 0.00000 0.00000 -0.00007 -0.00007 1.90824 A9 1.90830 0.00000 0.00000 -0.00007 -0.00007 1.90824 A10 1.91032 0.00001 0.00000 0.00007 0.00007 1.91039 A11 1.91032 0.00001 0.00000 0.00007 0.00007 1.91039 A12 1.85192 -0.00000 0.00000 0.00006 0.00006 1.85197 A13 1.97126 -0.00006 0.00000 -0.00030 -0.00030 1.97096 A14 1.91972 0.00003 0.00000 0.00027 0.00027 1.91999 A15 1.91972 0.00003 0.00000 0.00027 0.00027 1.91999 A16 1.89495 0.00001 0.00000 -0.00018 -0.00018 1.89477 A17 1.89495 0.00001 0.00000 -0.00018 -0.00018 1.89477 A18 1.85964 -0.00001 0.00000 0.00013 0.00013 1.85977 A19 1.89039 -0.00001 0.00000 -0.00006 -0.00006 1.89033 A20 1.92019 0.00002 0.00000 0.00008 0.00008 1.92026 A21 1.92019 0.00002 0.00000 0.00008 0.00008 1.92026 A22 1.92614 -0.00002 0.00000 -0.00019 -0.00019 1.92595 A23 1.92614 -0.00002 0.00000 -0.00019 -0.00019 1.92595 A24 1.88106 0.00001 0.00000 0.00028 0.00028 1.88134 A25 1.90185 -0.00005 0.00000 -0.00020 -0.00020 1.90165 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01028 -0.00000 0.00000 0.00000 0.00000 -1.01028 D3 1.01028 0.00000 0.00000 -0.00000 -0.00000 1.01028 D4 -1.04496 -0.00000 0.00000 -0.00000 -0.00000 -1.04497 D5 1.08635 -0.00000 0.00000 0.00000 0.00000 1.08635 D6 3.10691 0.00000 0.00000 -0.00001 -0.00001 3.10690 D7 1.04496 0.00000 0.00000 0.00000 0.00000 1.04497 D8 -3.10691 -0.00000 0.00000 0.00001 0.00001 -3.10690 D9 -1.08635 0.00000 0.00000 -0.00000 -0.00000 -1.08635 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02153 -0.00001 0.00000 -0.00024 -0.00024 -1.02177 D12 1.02153 0.00001 0.00000 0.00024 0.00024 1.02177 D13 1.01142 0.00000 0.00000 0.00007 0.00007 1.01149 D14 3.13148 -0.00001 0.00000 -0.00017 -0.00017 3.13131 D15 -1.10865 0.00002 0.00000 0.00031 0.00031 -1.10833 D16 -1.01142 -0.00000 0.00000 -0.00007 -0.00007 -1.01149 D17 1.10865 -0.00002 0.00000 -0.00031 -0.00031 1.10833 D18 -3.13148 0.00001 0.00000 0.00017 0.00017 -3.13131 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.03491 -0.00002 0.00000 -0.00022 -0.00022 -1.03513 D21 1.03491 0.00002 0.00000 0.00022 0.00022 1.03513 D22 1.00759 -0.00000 0.00000 -0.00002 -0.00002 1.00757 D23 3.11427 -0.00002 0.00000 -0.00024 -0.00024 3.11403 D24 -1.09909 0.00002 0.00000 0.00020 0.00020 -1.09889 D25 -1.00759 0.00000 0.00000 0.00002 0.00002 -1.00757 D26 1.09909 -0.00002 0.00000 -0.00020 -0.00020 1.09889 D27 -3.11427 0.00002 0.00000 0.00024 0.00024 -3.11403 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.03861 -0.00001 0.00000 0.00006 0.00006 1.03867 D30 -1.03861 0.00001 0.00000 -0.00006 -0.00006 -1.03867 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.094716D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5306 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5181 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.43 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0981 -DE/DX = 0.0 ! ! R14 R(5,6) 0.9626 -DE/DX = -0.0001 ! ! A1 A(2,1,13) 111.3969 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.1545 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1545 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7091 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7091 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.5342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.923 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.3377 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.3377 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.4534 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.4534 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1071 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9448 -DE/DX = -0.0001 ! ! A14 A(2,3,9) 109.9919 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.9919 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.5724 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.5724 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.5496 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.3112 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.0185 -DE/DX = 0.0 ! ! A21 A(3,4,8) 110.0185 -DE/DX = 0.0 ! ! A22 A(5,4,7) 110.3594 -DE/DX = 0.0 ! ! A23 A(5,4,8) 110.3594 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.7766 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.9678 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.8849 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.8849 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.8721 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 62.2431 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.0128 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.8721 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.0128 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -62.2431 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -58.5294 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.5294 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 57.9499 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) 179.4205 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -63.5207 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -57.9499 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 63.5207 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -179.4205 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -59.2962 -DE/DX = 0.0 ! ! D21 D(2,3,4,8) 59.2962 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 57.7306 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 178.4345 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -62.9732 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -57.7306 -DE/DX = 0.0 ! ! D26 D(10,3,4,7) 62.9732 -DE/DX = 0.0 ! ! D27 D(10,3,4,8) -178.4345 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(7,4,5,6) 59.5081 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) -59.5081 -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 0.645331D+00 0.164027D+01 0.547135D+01 x -0.545470D+00 -0.138645D+01 -0.462468D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.344841D+00 0.876499D+00 0.292369D+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 0.555655D+02 0.823396D+01 0.916152D+01 aniso 0.150732D+02 0.223363D+01 0.248524D+01 xx 0.560711D+02 0.830889D+01 0.924488D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.486575D+02 0.721029D+01 0.802253D+01 zx 0.559017D+01 0.828378D+00 0.921695D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.619680D+02 0.918271D+01 0.102171D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00116266 0.00000000 0.00017291 6 2.46444501 0.00000000 1.50821196 6 4.81552760 0.00000000 -0.17660256 6 7.26343055 0.00000000 1.31932288 8 9.32565727 0.00000000 -0.42706931 1 10.88861884 0.00000000 0.50363466 1 7.35044644 1.67634142 2.53915652 1 7.35044644 -1.67634142 2.53915652 1 4.79923955 -1.65837596 -1.41374471 1 4.79923955 1.65837596 -1.41374471 1 2.50741608 1.65503347 2.75220298 1 2.50741608 -1.65503347 2.75220298 1 -1.64666657 0.00000000 1.24700392 1 -0.13261239 1.66663409 -1.21399370 1 -0.13261239 -1.66663409 -1.21399370 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.645331D+00 0.164027D+01 0.547135D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.645331D+00 0.164027D+01 0.547135D+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 0.555655D+02 0.823396D+01 0.916152D+01 aniso 0.150732D+02 0.223363D+01 0.248524D+01 xx 0.653341D+02 0.968151D+01 0.107721D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.486575D+02 0.721029D+01 0.802253D+01 zx 0.265761D+00 0.393817D-01 0.438181D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.527051D+02 0.781009D+01 0.868990D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H10O1\BESSELMAN\24-De c-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C4H10O n-butanol\\0,1\C,-0.000406111,0.,-0.0004711494\C ,0.0222702499,0.,1.5288021599\C,1.4406925745,0.,2.1039975347\C,1.46378 08165,0.,3.6219263064\O,2.8280656224,0.,4.0505069393\H,2.8537342889,0. ,5.0127813023\H,0.9427675105,0.887081675,4.0057833532\H,0.9427675105,- 0.887081675,4.0057833532\H,1.9894477113,-0.8775747669,1.74688195\H,1.9 894477113,0.8775747669,1.74688195\H,-0.5220030835,0.8758059972,1.89978 94585\H,-0.5220030835,-0.8758059972,1.8997894585\H,-1.0234044832,0.,-0 .3839182603\H,0.5055077136,0.8819447794,-0.4026005133\H,0.5055077136,- 0.8819447794,-0.4026005133\\Version=ES64L-G16RevC.01\State=1-A'\HF=-23 3.7484836\RMSD=2.780e-09\RMSF=4.282e-05\ZeroPoint=0.1363738\Thermal=0. 1433206\ETot=-233.6051629\HTot=-233.6042188\GTot=-233.6423888\Dipole=- 0.5454696,0.,0.3448413\DipoleDeriv=0.0845083,0.,-0.0436807,0.,0.118851 4,0.,-0.0109791,0.,0.0384389,0.1312304,0.,0.0254346,0.,0.1683932,0.,-0 .0088983,0.,0.0967177,0.0622369,0.,0.0053975,0.,0.142881,0.,-0.0791774 ,0.,-0.0451333,0.7602258,0.,0.2234011,0.,0.3949442,0.,0.2650276,0.,0.4 436132,-0.8934141,0.,-0.3575469,0.,-0.5215584,0.,-0.3200884,0.,-0.4989 161,0.2412254,0.,0.0455076,0.,0.339281,0.,0.021566,0.,0.1356329,-0.091 7905,0.0833167,0.0043028,0.1203945,-0.1139036,-0.081919,0.0236097,-0.0 517688,-0.0241487,-0.0917905,-0.0833167,0.0043028,-0.1203945,-0.113903 6,0.081919,0.0236097,0.0517688,-0.0241487,-0.0134225,0.0658936,0.02601 65,0.0943218,-0.0722538,-0.0614122,0.0260508,-0.0539929,-0.0087547,-0. 0134225,-0.0658936,0.0260165,-0.0943218,-0.0722538,0.0614122,0.0260508 ,0.0539929,-0.0087547,-0.0329188,0.0728141,0.0170617,0.1068122,-0.0877 608,-0.0768822,0.0384621,-0.0706817,-0.0293138,-0.0329188,-0.0728141,0 .0170617,-0.1068122,-0.0877608,0.0768822,0.0384621,0.0706817,-0.029313 8,-0.1438648,0.,-0.1166639,0.,0.0733126,0.,-0.072705,0.,-0.0303099,0.0 170579,-0.0912315,0.0616944,-0.0821007,-0.0841344,0.0840806,0.0145047, 0.031867,-0.0078045,0.0170579,0.0912315,0.0616944,0.0821007,-0.0841344 ,-0.0840806,0.0145047,-0.031867,-0.0078045\Polar=56.0711399,0.,48.6574 766,5.590173,0.,61.9680028\Quadrupole=-3.2887524,-0.2837829,3.5725352, 0.,0.0209162,0.\PG=CS [SG(C4H2O1),X(H8)]\NImag=0\\0.56573944,0.,0.5579 6833,0.00155118,0.,0.46012168,-0.07849741,0.,0.00072081,0.49234904,0., -0.07850665,0.,0.,0.58074580,0.00295313,0.,-0.18465596,-0.03759339,0., 0.47154779,-0.00096814,0.,-0.00555094,-0.16722947,0.,-0.03018914,0.506 31647,0.,-0.00032976,0.,0.,-0.07980640,0.,0.,0.58785795,-0.03645071,0. ,-0.01690575,-0.02761992,0.,-0.09097670,-0.03598713,0.,0.48625275,-0.0 0586764,0.,-0.00100468,-0.00180325,0.,-0.03254618,-0.07490203,0.,0.007 49472,0.47431056,0.,-0.00103373,0.,0.,-0.00164955,0.,0.,-0.08072088,0. ,0.,0.58177928,0.00136352,0.,0.00002899,-0.00860396,0.,-0.01018170,0.0 2363387,0.,-0.19109038,-0.04615022,0.,0.50389975,-0.00059650,0.,0.0005 5350,0.00177432,0.,-0.00135144,-0.01095726,0.,-0.00906864,-0.20434481, 0.,-0.00349193,0.32356036,0.,0.00046446,0.,0.,0.00009342,0.,0.,0.00277 337,0.,0.,-0.06191423,0.,0.,0.04313399,-0.00290014,0.,0.00009572,0.002 52855,0.,-0.00853722,-0.04829468,0.,-0.01584596,-0.04688169,0.,-0.0981 9133,0.06264891,0.,0.62655446,-0.00069547,0.,-0.00007871,0.00081005,0. ,-0.00214932,-0.00763678,0.,-0.00010738,-0.00485537,0.,-0.04525295,-0. 04233509,0.,0.02620550,0.05322694,0.,0.00009790,0.,0.,0.00080460,0.,0. ,-0.00074812,0.,0.,-0.00151398,0.,0.,-0.00140214,0.,0.,0.00206704,-0.0 0035822,0.,0.00002872,0.00092551,0.,-0.00046457,-0.00466060,0.,-0.0000 2563,0.00700552,0.,-0.01061889,-0.02653580,0.,-0.52003793,0.02076233,0 .,0.52802492,0.00015904,-0.00026190,-0.00004554,0.00054548,-0.00028456 ,-0.00003596,0.00095652,0.00050323,0.00131995,-0.09020040,0.08046665,0 .03732523,-0.03509771,0.02656526,0.00352366,0.00063738,-0.00004414,0.0 0141493,0.11376351,-0.00041598,0.00035984,0.00000546,0.00026224,-0.000 09278,-0.00003052,-0.00018653,-0.00006320,0.00005434,0.08337372,-0.217 28123,-0.07062958,0.00349261,0.00780501,0.00403918,0.00097733,0.000257 87,0.00036181,-0.09710000,0.22865576,-0.00018001,0.00026585,-0.0000941 8,0.00161924,-0.00067353,0.00118561,0.01451809,-0.02935673,-0.01377312 ,0.03918983,-0.06912331,-0.08280955,-0.01105332,0.00955413,0.00568501, 0.00009065,0.00088640,0.00107168,-0.03873457,0.07663147,0.08782206,0.0 0015904,0.00026190,-0.00004554,0.00054548,0.00028456,-0.00003596,0.000 95652,-0.00050323,0.00131995,-0.09020040,-0.08046665,0.03732523,-0.035 09771,-0.02656526,0.00352366,0.00063738,0.00004414,0.00141493,0.008705 76,0.01030264,-0.00415190,0.11376351,0.00041598,0.00035984,-0.00000546 ,-0.00026224,-0.00009278,0.00003052,0.00018653,-0.00006320,-0.00005434 ,-0.08337372,-0.21728123,0.07062958,-0.00349261,0.00780501,-0.00403918 ,-0.00097733,0.00025787,-0.00036181,-0.01030264,-0.02278896,0.01013918 ,0.09710000,0.22865576,-0.00018001,-0.00026585,-0.00009418,0.00161924, 0.00067353,0.00118561,0.01451809,0.02935673,-0.01377312,0.03918983,0.0 6912331,-0.08280955,-0.01105332,-0.00955413,0.00568501,0.00009065,-0.0 0088640,0.00107168,-0.00415190,-0.01013918,0.00560424,-0.03873457,-0.0 7663147,0.08782206,0.00124343,0.00020264,0.00140849,-0.01774782,0.0259 8487,0.00902247,-0.10662032,0.09810127,0.04085485,-0.00129398,0.000620 66,0.00031022,0.00108522,-0.00053884,-0.00015543,0.00003568,-0.0000475 2,0.00010180,0.00031216,-0.00015965,-0.00026978,-0.00010200,0.00010010 ,0.00017320,0.11858700,-0.00022100,0.00019906,-0.00001282,-0.00014299, 0.00035146,0.00040722,0.09858601,-0.21481178,-0.06492798,0.00040753,-0 .00058615,-0.00010574,-0.00080141,0.00032327,-0.00014183,-0.00027104,0 .00017116,0.00018014,0.00013616,0.00168482,0.00029304,-0.00031600,0.00 113298,-0.00048617,-0.11003530,0.23034478,-0.00014882,0.00098955,0.001 17152,-0.00638341,0.01092770,0.00335625,0.03936938,-0.06344090,-0.0735 3764,0.01816971,-0.03037172,-0.01539068,-0.00003506,0.00124788,0.00298 624,0.00026322,0.00018938,0.00052846,-0.00057136,0.00024241,-0.0066110 4,0.00001810,0.00036271,0.00170891,-0.04320224,0.07218185,0.08284016,0 .00124343,-0.00020264,0.00140849,-0.01774782,-0.02598487,0.00902247,-0 .10662032,-0.09810127,0.04085485,-0.00129398,-0.00062066,0.00031022,0. 00108522,0.00053884,-0.00015543,0.00003568,0.00004752,0.00010180,-0.00 010200,-0.00010010,0.00017320,0.00031216,0.00015965,-0.00026978,0.0081 5087,0.01267083,-0.00559307,0.11858700,0.00022100,0.00019907,0.0000128 2,0.00014299,0.00035146,-0.00040722,-0.09858601,-0.21481178,0.06492798 ,-0.00040753,-0.00058615,0.00010574,0.00080141,0.00032327,0.00014183,0 .00027104,0.00017116,-0.00018014,0.00031600,0.00113298,0.00048617,-0.0 0013616,0.00168482,-0.00029304,-0.01267083,-0.02173100,0.00835845,0.11 003530,0.23034478,-0.00014882,-0.00098955,0.00117152,-0.00638341,-0.01 092770,0.00335625,0.03936938,0.06344090,-0.07353764,0.01816971,0.03037 172,-0.01539068,-0.00003506,-0.00124788,0.00298624,0.00026322,-0.00018 938,0.00052846,0.00001810,-0.00036271,0.00170891,-0.00057136,-0.000242 41,-0.00661104,-0.00559307,-0.00835845,0.00334852,-0.04320224,-0.07218 185,0.08284016,0.00038843,-0.00080495,-0.00011308,-0.10678932,0.095427 96,0.04046784,-0.01793067,0.02696886,0.00924865,0.00013324,0.00104806, 0.00164242,0.00046000,-0.00059963,-0.00006408,0.00006440,-0.00005770,- 0.00012011,0.00037673,-0.00056920,-0.00096013,0.00003358,-0.00009581,- 0.00013893,-0.00533542,-0.00046292,-0.00281417,0.00111068,-0.00039786, 0.00070526,0.11821469,-0.00067660,0.00067906,0.00004519,0.09634920,-0. 21109740,-0.06555720,0.00043751,0.00009564,0.00075952,0.00014317,-0.00 021061,-0.00063689,-0.00029715,0.00029264,0.00027417,0.00009349,-0.000 06989,0.00008463,0.00004317,0.00042034,0.00061073,0.00007413,-0.000018 61,-0.00003351,-0.00029265,0.00169776,0.00004459,0.00031019,0.00088875 ,0.00032116,-0.10774003,0.22705062,0.01644406,-0.02855220,-0.01416926, 0.04007176,-0.06472846,-0.07382459,-0.00605397,0.01049687,0.00348682,- 0.00059673,0.00109794,0.00085882,0.00015331,-0.00016852,-0.00009986,0. 00004419,-0.00003412,-0.00001768,-0.00002665,-0.00026365,0.00002977,0. 00000029,0.00000579,-0.00006732,-0.00242480,-0.00009378,-0.00071028,0. 00064760,-0.00030061,0.00024029,-0.04195159,0.07314339,0.08460569,0.00 038843,0.00080495,-0.00011308,-0.10678932,-0.09542796,0.04046784,-0.01 793067,-0.02696886,0.00924865,0.00013324,-0.00104806,0.00164242,0.0004 6000,0.00059963,-0.00006408,0.00006440,0.00005770,-0.00012011,0.000033 58,0.00009581,-0.00013893,0.00037673,0.00056920,-0.00096013,0.00111068 ,0.00039786,0.00070526,-0.00533542,0.00046292,-0.00281417,0.00810650,0 .01243206,-0.00591329,0.11821469,0.00067660,0.00067906,-0.00004519,-0. 09634920,-0.21109740,0.06555720,-0.00043751,0.00009564,-0.00075952,-0. 00014317,-0.00021061,0.00063689,0.00029715,0.00029264,-0.00027417,-0.0 0009349,-0.00006989,-0.00008463,-0.00007413,-0.00001861,0.00003351,-0. 00004317,0.00042034,-0.00061073,-0.00031019,0.00088875,-0.00032116,0.0 0029265,0.00169776,-0.00004459,-0.01243206,-0.02229555,0.00848766,0.10 774003,0.22705062,0.01644406,0.02855220,-0.01416926,0.04007176,0.06472 846,-0.07382459,-0.00605397,-0.01049687,0.00348682,-0.00059673,-0.0010 9794,0.00085882,0.00015331,0.00016852,-0.00009986,0.00004419,0.0000341 2,-0.00001768,0.00000029,-0.00000579,-0.00006732,-0.00002665,0.0002636 5,0.00002977,0.00064760,0.00030061,0.00024029,-0.00242480,0.00009378,- 0.00071028,-0.00591329,-0.00848766,0.00360273,-0.04195159,-0.07314339, 0.08460569,-0.27698721,0.,-0.08259705,0.00176741,0.,0.00140333,0.00110 105,0.,-0.00059328,0.00006069,0.,0.00042383,-0.00012867,0.,-0.00017575 ,0.00000373,0.,0.00005187,0.00001462,-0.00003277,-0.00009677,0.0000146 2,0.00003277,-0.00009677,0.00022532,-0.00015939,0.00018434,0.00022532, 0.00015939,0.00018434,0.00047974,-0.00036760,-0.00053208,0.00047974,0. 00036760,-0.00053208,0.30012641,0.,-0.04741532,0.,0.,-0.00141827,0.,0. ,0.00024782,0.,0.,0.00062290,0.,0.,-0.00000339,0.,0.,-0.00000883,0.,-0 .00001119,-0.00002876,0.00008389,0.00001119,-0.00002876,-0.00008389,-0 .00042852,0.00023598,-0.00009143,0.00042852,0.00023598,0.00009143,-0.0 0038867,0.00004832,0.00001086,0.00038867,0.00004832,-0.00001086,0.,0.0 4626137,-0.08091941,0.,-0.07600840,-0.03281538,0.,-0.01083921,0.002406 44,0.,-0.00720603,-0.00186192,0.,0.00090414,-0.00040921,0.,-0.00115872 ,-0.00022183,0.,-0.00009801,0.00004214,-0.00012449,-0.00002603,0.00004 214,0.00012449,-0.00002603,0.00017029,0.00024660,0.00010733,0.00017029 ,-0.00024660,0.00010733,0.00025269,-0.00054444,0.00137011,0.00025269,0 .00054444,0.00137011,0.09080050,0.,0.08426079,-0.10285444,-0.09644363, 0.04195308,-0.00059369,0.00050227,0.00028215,0.00073255,0.00096185,-0. 00025728,0.00006206,0.00011547,-0.00023894,0.00006631,-0.00000399,0.00 013051,0.00000354,-0.00001281,0.00000807,-0.00001313,0.00001668,0.0000 4426,-0.00009155,-0.00004321,-0.00004986,-0.00000053,0.00004470,-0.000 02256,0.00034972,-0.00016697,0.00006068,-0.00018882,-0.00004710,0.0003 0615,0.00087624,0.00046177,-0.00016825,-0.01369138,-0.02535451,0.01104 529,0.10768632,-0.09629122,-0.21686058,0.07354405,0.00051164,0.0007072 5,0.00000018,-0.00000085,0.00014235,-0.00025092,0.00020366,0.00029308, -0.00015828,0.00012488,0.00000634,0.00015741,0.00001918,-0.00000737,0. 00000937,0.00001453,-0.00002483,-0.00001144,-0.00003357,-0.00001824,-0 .00018061,-0.00006793,-0.00008780,0.00005280,0.00045813,0.00018671,0.0 0037211,0.00018368,0.00085546,0.00048008,0.00007972,0.00166349,-0.0004 1876,0.00029586,0.00060131,-0.00119892,0.10723588,0.23378000,0.0412651 0,0.07249748,-0.07826059,0.01592130,0.02867009,-0.01366348,0.00148758, 0.00078369,0.00172280,0.00020942,-0.00011573,-0.00003389,-0.00023762,- 0.00014174,-0.00001090,0.00002312,0.00001494,0.00001324,0.00003437,0.0 0000842,-0.00001021,-0.00011269,-0.00021284,0.00028417,-0.00013306,-0. 00005019,-0.00004102,-0.00091053,-0.00056748,0.00000298,0.00018233,-0. 00039416,0.00152952,-0.00042380,-0.00037046,-0.00683476,-0.00421221,-0 .00975535,0.00362131,-0.04666824,-0.08138186,0.08790832,-0.10285444,0. 09644363,0.04195307,-0.00059369,-0.00050227,0.00028215,0.00073255,-0.0 0096185,-0.00025728,0.00006206,-0.00011547,-0.00023894,0.00006631,0.00 000399,0.00013051,0.00000354,0.00001281,0.00000807,-0.00009155,0.00004 321,-0.00004986,-0.00001313,-0.00001668,0.00004426,0.00034972,0.000166 97,0.00006068,-0.00000053,-0.00004470,-0.00002256,0.00087624,-0.000461 77,-0.00016825,-0.00018882,0.00004710,0.00030615,-0.01369138,0.0253545 1,0.01104529,0.00765679,-0.01273360,-0.00642506,0.10768632,0.09629122, -0.21686058,-0.07354405,-0.00051164,0.00070725,-0.00000018,0.00000085, 0.00014235,0.00025092,-0.00020366,0.00029308,0.00015828,-0.00012488,0. 00000634,-0.00015741,-0.00001918,-0.00000737,-0.00000937,0.00003357,-0 .00001824,0.00018061,-0.00001453,-0.00002483,0.00001144,-0.00045813,0. 00018671,-0.00037211,0.00006793,-0.00008780,-0.00005280,-0.00007972,0. 00166349,0.00041876,-0.00018368,0.00085546,-0.00048008,-0.00029586,0.0 0060131,0.00119892,0.01273360,-0.02123717,-0.00898481,-0.10723588,0.23 378000,0.04126510,-0.07249748,-0.07826059,0.01592130,-0.02867009,-0.01 366348,0.00148758,-0.00078369,0.00172280,0.00020942,0.00011573,-0.0000 3389,-0.00023762,0.00014174,-0.00001090,0.00002312,-0.00001494,0.00001 324,-0.00011269,0.00021284,0.00028417,0.00003437,-0.00000842,-0.000010 21,-0.00091053,0.00056748,0.00000298,-0.00013306,0.00005019,-0.0000410 2,-0.00042380,0.00037046,-0.00683476,0.00018233,0.00039416,0.00152952, -0.00421221,0.00975535,0.00362131,-0.00642506,0.00898481,0.00377251,-0 .04666824,0.08138186,0.08790832\\0.00000088,0.,0.00004311,-0.00006276, 0.,-0.00009238,0.00003617,0.,0.00017513,0.00000572,0.,-0.00009303,0.00 008791,0.,-0.00005229,0.00003195,0.,0.00010455,-0.00003974,-0.00000411 ,-0.00000862,-0.00003974,0.00000411,-0.00000862,-0.00000653,0.00000393 ,-0.00001754,-0.00000653,-0.00000393,-0.00001754,0.00000454,-0.0000110 5,0.00000243,0.00000454,0.00001105,0.00000243,-0.00000955,0.,-0.000019 86,-0.00000344,-0.00000521,-0.00000888,-0.00000344,0.00000521,-0.00000 888\\\@ The archive entry for this job was punched. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 8 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 38.2 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 12:22:59 2024.