Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105285/Gau-465292.inp" -scrdir="/scratch/webmo-1704971/105285/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465293. 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 8-Feb-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; ----------------------- C4H6O cyclobutanone C2v ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 H 3 B5 4 A4 1 D3 0 H 3 B6 4 A5 1 D4 0 H 2 B7 1 A6 4 D5 0 H 2 B8 1 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.5544 B2 1.5544 B3 1.52022 B4 1.2047 B5 1.11755 B6 1.11755 B7 1.11615 B8 1.11615 B9 1.11755 B10 1.11755 A1 91.26407 A2 87.40331 A3 133.03535 A4 111.44214 A5 111.44214 A6 112.85049 A7 112.85049 A8 114.14669 A9 114.14669 D1 0. D2 180. D3 114.96931 D4 -114.96931 D5 115.51832 D6 -115.51832 D7 112.37676 D8 -112.37676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5544 estimate D2E/DX2 ! ! R2 R(1,4) 1.5202 estimate D2E/DX2 ! ! R3 R(1,10) 1.1176 estimate D2E/DX2 ! ! R4 R(1,11) 1.1176 estimate D2E/DX2 ! ! R5 R(2,3) 1.5544 estimate D2E/DX2 ! ! R6 R(2,8) 1.1162 estimate D2E/DX2 ! ! R7 R(2,9) 1.1162 estimate D2E/DX2 ! ! R8 R(3,4) 1.5202 estimate D2E/DX2 ! ! R9 R(3,6) 1.1176 estimate D2E/DX2 ! ! R10 R(3,7) 1.1176 estimate D2E/DX2 ! ! R11 R(4,5) 1.2047 estimate D2E/DX2 ! ! A1 A(2,1,4) 87.4033 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.1467 estimate D2E/DX2 ! ! A3 A(2,1,11) 114.1467 estimate D2E/DX2 ! ! A4 A(4,1,10) 111.4421 estimate D2E/DX2 ! ! A5 A(4,1,11) 111.4421 estimate D2E/DX2 ! ! A6 A(10,1,11) 115.0851 estimate D2E/DX2 ! ! A7 A(1,2,3) 91.2641 estimate D2E/DX2 ! ! A8 A(1,2,8) 112.8505 estimate D2E/DX2 ! ! A9 A(1,2,9) 112.8505 estimate D2E/DX2 ! ! A10 A(3,2,8) 112.8505 estimate D2E/DX2 ! ! A11 A(3,2,9) 112.8505 estimate D2E/DX2 ! ! A12 A(8,2,9) 112.532 estimate D2E/DX2 ! ! A13 A(2,3,4) 87.4033 estimate D2E/DX2 ! ! A14 A(2,3,6) 114.1467 estimate D2E/DX2 ! ! A15 A(2,3,7) 114.1467 estimate D2E/DX2 ! ! A16 A(4,3,6) 111.4421 estimate D2E/DX2 ! ! A17 A(4,3,7) 111.4421 estimate D2E/DX2 ! ! A18 A(6,3,7) 115.0851 estimate D2E/DX2 ! ! A19 A(1,4,3) 93.9293 estimate D2E/DX2 ! ! A20 A(1,4,5) 133.0354 estimate D2E/DX2 ! ! A21 A(3,4,5) 133.0354 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 115.5183 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -115.5183 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 112.3768 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -132.1049 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -3.1416 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -112.3768 estimate D2E/DX2 ! ! D8 D(11,1,2,8) 3.1416 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 132.1049 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(10,1,4,3) -114.9693 estimate D2E/DX2 ! ! D13 D(10,1,4,5) 65.0307 estimate D2E/DX2 ! ! D14 D(11,1,4,3) 114.9693 estimate D2E/DX2 ! ! D15 D(11,1,4,5) -65.0307 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,6) -112.3768 estimate D2E/DX2 ! ! D18 D(1,2,3,7) 112.3768 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -115.5183 estimate D2E/DX2 ! ! D20 D(8,2,3,6) 132.1049 estimate D2E/DX2 ! ! D21 D(8,2,3,7) -3.1416 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 115.5183 estimate D2E/DX2 ! ! D23 D(9,2,3,6) 3.1416 estimate D2E/DX2 ! ! D24 D(9,2,3,7) -132.1049 estimate D2E/DX2 ! ! D25 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D27 D(6,3,4,1) 114.9693 estimate D2E/DX2 ! ! D28 D(6,3,4,5) -65.0307 estimate D2E/DX2 ! ! D29 D(7,3,4,1) -114.9693 estimate D2E/DX2 ! ! D30 D(7,3,4,5) 65.0307 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= 72 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 1.554397 3 6 0 1.554018 0.000000 1.588687 4 6 0 1.518663 0.000000 0.068874 5 8 0 2.379861 0.000000 -0.773530 6 1 0 2.002504 -0.942978 1.986898 7 1 0 2.002504 0.942978 1.986898 8 1 0 -0.443103 0.928221 1.987830 9 1 0 -0.443103 -0.928221 1.987830 10 1 0 -0.388220 -0.942978 -0.457161 11 1 0 -0.388220 0.942978 -0.457161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554397 0.000000 3 C 2.222364 1.554397 0.000000 4 C 1.520224 2.124409 1.520224 0.000000 5 O 2.502417 3.329111 2.502417 1.204702 0.000000 6 H 2.974389 2.255280 1.117550 2.191375 2.941355 7 H 2.974389 2.255280 1.117550 2.191375 2.941355 8 H 2.238169 1.116153 2.238169 2.896983 4.056579 9 H 2.238169 1.116153 2.238169 2.896983 4.056579 10 H 1.117550 2.255280 2.974389 2.191375 2.941355 11 H 1.117550 2.255280 2.974389 2.191375 2.941355 6 7 8 9 10 6 H 0.000000 7 H 1.885956 0.000000 8 H 3.079347 2.445651 0.000000 9 H 2.445651 3.079347 1.856442 0.000000 10 H 3.418916 3.904589 3.079347 2.445651 0.000000 11 H 3.904589 3.418916 2.445651 3.079347 1.885956 11 11 H 0.000000 Stoichiometry C4H6O Framework group C2V[C2(CCO),SGV(C2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.111182 -0.378835 2 6 0 -0.000000 0.000000 -1.465768 3 6 0 0.000000 1.111182 -0.378835 4 6 0 0.000000 0.000000 0.658641 5 8 0 0.000000 0.000000 1.863343 6 1 0 -0.942978 1.709458 -0.336684 7 1 0 0.942978 1.709458 -0.336684 8 1 0 0.928221 -0.000000 -2.085611 9 1 0 -0.928221 0.000000 -2.085611 10 1 0 -0.942978 -1.709458 -0.336684 11 1 0 0.942978 -1.709458 -0.336684 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8136729 4.8553807 3.6052431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 77 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 46 symmetry adapted cartesian basis functions of B2 symmetry. There are 69 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.5695905568 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+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= 171 RedAO= T EigKep= 7.61D-06 NBF= 69 21 37 44 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 69 21 37 44 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 (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -231.297460528 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12468 -10.26465 -10.19266 -10.19017 -10.19015 Alpha occ. eigenvalues -- -1.05379 -0.85956 -0.69004 -0.63456 -0.52472 Alpha occ. eigenvalues -- -0.50844 -0.47209 -0.44163 -0.42246 -0.40007 Alpha occ. eigenvalues -- -0.35773 -0.34756 -0.34740 -0.25636 Alpha virt. eigenvalues -- -0.03902 -0.00012 0.02051 0.02511 0.03054 Alpha virt. eigenvalues -- 0.05076 0.06267 0.06799 0.07112 0.07578 Alpha virt. eigenvalues -- 0.09409 0.11119 0.11329 0.11570 0.12567 Alpha virt. eigenvalues -- 0.15746 0.15947 0.16622 0.17603 0.19851 Alpha virt. eigenvalues -- 0.21415 0.22282 0.25469 0.26386 0.26714 Alpha virt. eigenvalues -- 0.28895 0.29113 0.29125 0.29493 0.34425 Alpha virt. eigenvalues -- 0.35279 0.39550 0.40430 0.42899 0.43807 Alpha virt. eigenvalues -- 0.45670 0.48350 0.51053 0.52827 0.53539 Alpha virt. eigenvalues -- 0.54450 0.57763 0.58637 0.59741 0.63021 Alpha virt. eigenvalues -- 0.64356 0.64635 0.64974 0.67024 0.69068 Alpha virt. eigenvalues -- 0.73106 0.75406 0.77874 0.91637 0.91945 Alpha virt. eigenvalues -- 0.93002 0.93340 0.96389 1.02720 1.05257 Alpha virt. eigenvalues -- 1.07024 1.09248 1.11759 1.14822 1.16703 Alpha virt. eigenvalues -- 1.20419 1.21874 1.22256 1.23009 1.23828 Alpha virt. eigenvalues -- 1.26551 1.30651 1.36523 1.40684 1.41354 Alpha virt. eigenvalues -- 1.47076 1.48955 1.61123 1.63143 1.72764 Alpha virt. eigenvalues -- 1.73759 1.75661 1.79629 1.80686 1.83977 Alpha virt. eigenvalues -- 1.92262 1.96633 1.98074 2.08917 2.14571 Alpha virt. eigenvalues -- 2.15909 2.22172 2.22341 2.23859 2.24114 Alpha virt. eigenvalues -- 2.26883 2.52004 2.56357 2.56646 2.57340 Alpha virt. eigenvalues -- 2.61244 2.64221 2.68012 2.70393 2.78181 Alpha virt. eigenvalues -- 2.78515 2.78896 2.93506 3.03043 3.04364 Alpha virt. eigenvalues -- 3.08282 3.11270 3.16018 3.16483 3.22894 Alpha virt. eigenvalues -- 3.27783 3.31710 3.36255 3.41596 3.42318 Alpha virt. eigenvalues -- 3.48244 3.54086 3.54736 3.57670 3.59318 Alpha virt. eigenvalues -- 3.59450 3.60572 3.66613 3.68933 3.72572 Alpha virt. eigenvalues -- 3.78358 4.03947 4.04728 4.19290 4.23657 Alpha virt. eigenvalues -- 4.33172 4.34505 4.42915 4.68444 5.08098 Alpha virt. eigenvalues -- 5.20976 5.98354 6.81264 6.81783 7.08843 Alpha virt. eigenvalues -- 7.21657 7.22779 23.83261 23.92631 24.03489 Alpha virt. eigenvalues -- 24.08778 50.01597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454821 -0.110338 0.220312 0.012299 -0.079137 0.018409 2 C -0.110338 5.506179 -0.110338 0.126208 0.016313 -0.049631 3 C 0.220312 -0.110338 5.454821 0.012299 -0.079137 0.413084 4 C 0.012299 0.126208 0.012299 5.197999 0.419605 -0.039215 5 O -0.079137 0.016313 -0.079137 0.419605 8.129569 0.002213 6 H 0.018409 -0.049631 0.413084 -0.039215 0.002213 0.566311 7 H 0.018409 -0.049631 0.413084 -0.039215 0.002213 -0.025289 8 H -0.084343 0.464921 -0.084343 0.053653 0.000368 0.005217 9 H -0.084343 0.464921 -0.084343 0.053653 0.000368 -0.010978 10 H 0.413084 -0.049631 0.018409 -0.039215 0.002213 -0.000693 11 H 0.413084 -0.049631 0.018409 -0.039215 0.002213 -0.000858 7 8 9 10 11 1 C 0.018409 -0.084343 -0.084343 0.413084 0.413084 2 C -0.049631 0.464921 0.464921 -0.049631 -0.049631 3 C 0.413084 -0.084343 -0.084343 0.018409 0.018409 4 C -0.039215 0.053653 0.053653 -0.039215 -0.039215 5 O 0.002213 0.000368 0.000368 0.002213 0.002213 6 H -0.025289 0.005217 -0.010978 -0.000693 -0.000858 7 H 0.566311 -0.010978 0.005217 -0.000858 -0.000693 8 H -0.010978 0.603388 -0.039020 0.005217 -0.010978 9 H 0.005217 -0.039020 0.603388 -0.010978 0.005217 10 H -0.000858 0.005217 -0.010978 0.566311 -0.025289 11 H -0.000693 -0.010978 0.005217 -0.025289 0.566311 Mulliken charges: 1 1 C -0.192258 2 C -0.159343 3 C -0.192258 4 C 0.281144 5 O -0.416800 6 H 0.121430 7 H 0.121430 8 H 0.096899 9 H 0.096899 10 H 0.121430 11 H 0.121430 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050601 2 C 0.034454 3 C 0.050601 4 C 0.281144 5 O -0.416800 Electronic spatial extent (au): = 378.3299 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.1055 Tot= 3.1055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1496 YY= -29.9795 ZZ= -37.9935 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8913 YY= 2.0613 ZZ= -5.9526 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -7.2221 XYY= -0.0000 XXY= -0.0000 XXZ= 0.5952 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.8173 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.2306 YYYY= -166.8078 ZZZZ= -315.1007 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.8890 XXZZ= -53.4039 YYZZ= -79.7062 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.675695905568D+02 E-N=-8.744561461798D+02 KE= 2.301898743776D+02 Symmetry A1 KE= 1.757094878848D+02 Symmetry A2 KE= 1.995034364483D+00 Symmetry B1 KE= 7.716806495113D+00 Symmetry B2 KE= 4.476854563313D+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 -0.005924697 -0.000000000 -0.005318914 2 6 -0.014369865 0.000000000 0.014056280 3 6 0.005186918 -0.000000000 0.006040592 4 6 0.016465329 0.000000000 -0.016106016 5 8 -0.006374883 0.000000000 0.006235768 6 1 -0.001018359 0.018554247 -0.000663442 7 1 -0.001018359 -0.018554247 -0.000663442 8 1 0.002886142 -0.017817473 -0.002823159 9 1 0.002886142 0.017817473 -0.002823159 10 1 0.000640816 0.018554247 0.001032747 11 1 0.000640816 -0.018554247 0.001032747 ------------------------------------------------------------------- Cartesian Forces: Max 0.018554247 RMS 0.009834026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017059534 RMS 0.005974591 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00498 0.02756 0.04012 0.04680 Eigenvalues --- 0.04745 0.04955 0.05258 0.06129 0.06811 Eigenvalues --- 0.07838 0.08023 0.08218 0.08481 0.22338 Eigenvalues --- 0.25000 0.26298 0.26587 0.29536 0.29545 Eigenvalues --- 0.31814 0.31814 0.31814 0.31814 0.31957 Eigenvalues --- 0.31957 1.02495 RFO step: Lambda=-9.39396908D-03 EMin= 2.97969650D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02823638 RMS(Int)= 0.00074085 Iteration 2 RMS(Cart)= 0.00062049 RMS(Int)= 0.00023478 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023478 ClnCor: largest displacement from symmetrization is 7.89D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93738 0.00631 0.00000 0.02058 0.02057 2.95795 R2 2.87281 0.00674 0.00000 0.02318 0.02319 2.89600 R3 2.11186 -0.01630 0.00000 -0.04977 -0.04977 2.06209 R4 2.11186 -0.01630 0.00000 -0.04977 -0.04977 2.06209 R5 2.93738 0.00631 0.00000 0.02058 0.02057 2.95795 R6 2.10922 -0.01706 0.00000 -0.05186 -0.05186 2.05737 R7 2.10922 -0.01706 0.00000 -0.05186 -0.05186 2.05737 R8 2.87281 0.00674 0.00000 0.02318 0.02319 2.89600 R9 2.11186 -0.01630 0.00000 -0.04977 -0.04977 2.06209 R10 2.11186 -0.01630 0.00000 -0.04977 -0.04977 2.06209 R11 2.27656 -0.00892 0.00000 -0.00862 -0.00862 2.26794 A1 1.52548 0.00218 0.00000 0.01540 0.01507 1.54055 A2 1.99224 0.00206 0.00000 0.02187 0.02148 2.01372 A3 1.99224 0.00206 0.00000 0.02187 0.02148 2.01372 A4 1.94503 0.00094 0.00000 0.02058 0.02009 1.96512 A5 1.94503 0.00094 0.00000 0.02058 0.02009 1.96512 A6 2.00861 -0.00592 0.00000 -0.07338 -0.07301 1.93560 A7 1.59286 -0.00192 0.00000 -0.01393 -0.01363 1.57923 A8 1.96961 0.00177 0.00000 0.01904 0.01897 1.98858 A9 1.96961 0.00177 0.00000 0.01904 0.01897 1.98858 A10 1.96961 0.00177 0.00000 0.01904 0.01897 1.98858 A11 1.96961 0.00177 0.00000 0.01904 0.01897 1.98858 A12 1.96405 -0.00429 0.00000 -0.05083 -0.05069 1.91336 A13 1.52548 0.00218 0.00000 0.01540 0.01507 1.54055 A14 1.99224 0.00206 0.00000 0.02187 0.02148 2.01372 A15 1.99224 0.00206 0.00000 0.02187 0.02148 2.01372 A16 1.94503 0.00094 0.00000 0.02058 0.02009 1.96512 A17 1.94503 0.00094 0.00000 0.02058 0.02009 1.96512 A18 2.00861 -0.00592 0.00000 -0.07338 -0.07301 1.93560 A19 1.63938 -0.00244 0.00000 -0.01687 -0.01652 1.62286 A20 2.32190 0.00122 0.00000 0.00844 0.00826 2.33016 A21 2.32190 0.00122 0.00000 0.00844 0.00826 2.33016 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.01618 0.00144 0.00000 0.01875 0.01879 2.03497 D3 -2.01618 -0.00144 0.00000 -0.01875 -0.01879 -2.03497 D4 1.96134 0.00233 0.00000 0.03287 0.03307 1.99441 D5 -2.30567 0.00377 0.00000 0.05162 0.05186 -2.25381 D6 -0.05483 0.00089 0.00000 0.01412 0.01428 -0.04055 D7 -1.96134 -0.00233 0.00000 -0.03287 -0.03307 -1.99441 D8 0.05483 -0.00089 0.00000 -0.01412 -0.01428 0.04055 D9 2.30567 -0.00377 0.00000 -0.05162 -0.05186 2.25381 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.00659 -0.00325 0.00000 -0.03276 -0.03302 -2.03961 D13 1.13500 -0.00325 0.00000 -0.03276 -0.03302 1.10198 D14 2.00659 0.00325 0.00000 0.03276 0.03302 2.03961 D15 -1.13500 0.00325 0.00000 0.03276 0.03302 -1.10198 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -1.96134 -0.00233 0.00000 -0.03287 -0.03307 -1.99441 D18 1.96134 0.00233 0.00000 0.03287 0.03307 1.99441 D19 -2.01618 -0.00144 0.00000 -0.01875 -0.01879 -2.03497 D20 2.30567 -0.00377 0.00000 -0.05162 -0.05186 2.25381 D21 -0.05483 0.00089 0.00000 0.01412 0.01428 -0.04055 D22 2.01618 0.00144 0.00000 0.01875 0.01879 2.03497 D23 0.05483 -0.00089 0.00000 -0.01412 -0.01428 0.04055 D24 -2.30567 0.00377 0.00000 0.05162 0.05186 -2.25381 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 2.00659 0.00325 0.00000 0.03276 0.03302 2.03961 D28 -1.13500 0.00325 0.00000 0.03276 0.03302 -1.10198 D29 -2.00659 -0.00325 0.00000 -0.03276 -0.03302 -2.03961 D30 1.13500 -0.00325 0.00000 -0.03276 -0.03302 1.10198 Item Value Threshold Converged? Maximum Force 0.017060 0.000450 NO RMS Force 0.005975 0.000300 NO Maximum Displacement 0.083547 0.001800 NO RMS Displacement 0.028333 0.001200 NO Predicted change in Energy=-5.017734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001909 0.000000 -0.002280 2 6 0 -0.008758 0.000000 1.562964 3 6 0 1.556340 0.000000 1.586829 4 6 0 1.533353 -0.000000 0.054505 5 8 0 2.391290 -0.000000 -0.784709 6 1 0 2.017781 -0.898767 1.999183 7 1 0 2.017781 0.898767 1.999183 8 1 0 -0.457231 0.889786 2.001650 9 1 0 -0.457231 -0.889786 2.001650 10 1 0 -0.400165 -0.898767 -0.472706 11 1 0 -0.400165 0.898767 -0.472706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565280 0.000000 3 C 2.222953 1.565280 0.000000 4 C 1.532496 2.157211 1.532496 0.000000 5 O 2.514226 3.357350 2.514226 1.200140 0.000000 6 H 2.979492 2.259410 1.091213 2.196412 2.949126 7 H 2.979492 2.259410 1.091213 2.196412 2.949126 8 H 2.240148 1.088711 2.240148 2.923272 4.082841 9 H 2.240148 1.088711 2.240148 2.923272 4.082841 10 H 1.091213 2.259410 2.979492 2.196412 2.949126 11 H 1.091213 2.259410 2.979492 2.196412 2.949126 6 7 8 9 10 6 H 0.000000 7 H 1.797534 0.000000 8 H 3.053623 2.475031 0.000000 9 H 2.475031 3.053623 1.779571 0.000000 10 H 3.457846 3.897156 3.053623 2.475031 0.000000 11 H 3.897156 3.457846 2.475031 3.053623 1.797534 11 11 H 0.000000 Stoichiometry C4H6O Framework group C2V[C2(CCO),SGV(C2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.111476 -0.380692 2 6 0 -0.000000 0.000000 -1.482836 3 6 0 0.000000 1.111476 -0.380692 4 6 0 0.000000 -0.000000 0.674375 5 8 0 0.000000 -0.000000 1.874515 6 1 0 -0.898767 1.728923 -0.339168 7 1 0 0.898767 1.728923 -0.339168 8 1 0 0.889786 -0.000000 -2.110190 9 1 0 -0.889786 0.000000 -2.110190 10 1 0 -0.898767 -1.728923 -0.339168 11 1 0 0.898767 -1.728923 -0.339168 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8563160 4.7957744 3.5533219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 77 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 46 symmetry adapted cartesian basis functions of B2 symmetry. There are 69 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.3463986763 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+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= 171 RedAO= T EigKep= 7.93D-06 NBF= 69 21 37 44 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 69 21 37 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105285/Gau-465293.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 (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) 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) = -231.302778151 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0042 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 0.002501903 -0.000000000 0.004717395 2 6 0.003137090 0.000000000 -0.003068631 3 6 -0.004661054 -0.000000000 -0.002605362 4 6 0.003697108 0.000000000 -0.003616428 5 8 -0.003215139 0.000000000 0.003144977 6 1 0.001839001 0.001818185 0.002071650 7 1 0.001839001 -0.001818185 0.002071650 8 1 -0.000538378 -0.000909729 0.000526630 9 1 -0.000538378 0.000909729 0.000526630 10 1 -0.002030577 0.001818185 -0.001884255 11 1 -0.002030577 -0.001818185 -0.001884255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717395 RMS 0.002269475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497555 RMS 0.000993305 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.32D-03 DEPred=-5.02D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.5028D-01 Trust test= 1.06D+00 RLast= 2.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00498 0.02656 0.04003 0.04652 Eigenvalues --- 0.04875 0.04925 0.05255 0.05977 0.06592 Eigenvalues --- 0.06995 0.07831 0.08224 0.08503 0.22310 Eigenvalues --- 0.25000 0.26220 0.26727 0.29514 0.29578 Eigenvalues --- 0.31814 0.31814 0.31814 0.31900 0.31957 Eigenvalues --- 0.34323 1.01900 RFO step: Lambda=-3.83751743D-04 EMin= 2.97811661D-03 Quartic linear search produced a step of 0.12707. Iteration 1 RMS(Cart)= 0.00919556 RMS(Int)= 0.00009333 Iteration 2 RMS(Cart)= 0.00007385 RMS(Int)= 0.00005429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005429 ClnCor: largest displacement from symmetrization is 2.57D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95795 -0.00121 0.00261 -0.00792 -0.00530 2.95265 R2 2.89600 0.00073 0.00295 0.00107 0.00402 2.90001 R3 2.06209 0.00006 -0.00632 0.00530 -0.00102 2.06107 R4 2.06209 0.00006 -0.00632 0.00530 -0.00102 2.06107 R5 2.95795 -0.00121 0.00261 -0.00792 -0.00530 2.95265 R6 2.05737 -0.00031 -0.00659 0.00420 -0.00239 2.05498 R7 2.05737 -0.00031 -0.00659 0.00420 -0.00239 2.05498 R8 2.89600 0.00073 0.00295 0.00107 0.00402 2.90001 R9 2.06209 0.00006 -0.00632 0.00530 -0.00102 2.06107 R10 2.06209 0.00006 -0.00632 0.00530 -0.00102 2.06107 R11 2.26794 -0.00450 -0.00110 -0.00410 -0.00520 2.26274 A1 1.54055 -0.00084 0.00192 -0.00311 -0.00126 1.53929 A2 2.01372 0.00096 0.00273 0.00601 0.00865 2.02237 A3 2.01372 0.00096 0.00273 0.00601 0.00865 2.02237 A4 1.96512 0.00090 0.00255 0.01055 0.01300 1.97812 A5 1.96512 0.00090 0.00255 0.01055 0.01300 1.97812 A6 1.93560 -0.00232 -0.00928 -0.02314 -0.03233 1.90327 A7 1.57923 0.00151 -0.00173 0.00618 0.00451 1.58374 A8 1.98858 -0.00023 0.00241 0.00050 0.00287 1.99145 A9 1.98858 -0.00023 0.00241 0.00050 0.00287 1.99145 A10 1.98858 -0.00023 0.00241 0.00050 0.00287 1.99145 A11 1.98858 -0.00023 0.00241 0.00050 0.00287 1.99145 A12 1.91336 -0.00035 -0.00644 -0.00597 -0.01237 1.90099 A13 1.54055 -0.00084 0.00192 -0.00311 -0.00126 1.53929 A14 2.01372 0.00096 0.00273 0.00601 0.00865 2.02237 A15 2.01372 0.00096 0.00273 0.00601 0.00865 2.02237 A16 1.96512 0.00090 0.00255 0.01055 0.01300 1.97812 A17 1.96512 0.00090 0.00255 0.01055 0.01300 1.97812 A18 1.93560 -0.00232 -0.00928 -0.02314 -0.03233 1.90327 A19 1.62286 0.00017 -0.00210 0.00003 -0.00199 1.62087 A20 2.33016 -0.00009 0.00105 -0.00002 0.00100 2.33116 A21 2.33016 -0.00009 0.00105 -0.00002 0.00100 2.33116 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.03497 0.00045 0.00239 0.00376 0.00617 2.04113 D3 -2.03497 -0.00045 -0.00239 -0.00376 -0.00617 -2.04113 D4 1.99441 0.00076 0.00420 0.01134 0.01559 2.01000 D5 -2.25381 0.00121 0.00659 0.01511 0.02176 -2.23205 D6 -0.04055 0.00031 0.00181 0.00758 0.00942 -0.03113 D7 -1.99441 -0.00076 -0.00420 -0.01134 -0.01559 -2.01000 D8 0.04055 -0.00031 -0.00181 -0.00758 -0.00942 0.03113 D9 2.25381 -0.00121 -0.00659 -0.01511 -0.02176 2.23205 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.03961 -0.00084 -0.00420 -0.00706 -0.01132 -2.05093 D13 1.10198 -0.00084 -0.00420 -0.00706 -0.01132 1.09066 D14 2.03961 0.00084 0.00420 0.00706 0.01132 2.05093 D15 -1.10198 0.00084 0.00420 0.00706 0.01132 -1.09066 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.99441 -0.00076 -0.00420 -0.01134 -0.01559 -2.01000 D18 1.99441 0.00076 0.00420 0.01134 0.01559 2.01000 D19 -2.03497 -0.00045 -0.00239 -0.00376 -0.00617 -2.04113 D20 2.25381 -0.00121 -0.00659 -0.01511 -0.02176 2.23205 D21 -0.04055 0.00031 0.00181 0.00758 0.00942 -0.03113 D22 2.03497 0.00045 0.00239 0.00376 0.00617 2.04113 D23 0.04055 -0.00031 -0.00181 -0.00758 -0.00942 0.03113 D24 -2.25381 0.00121 0.00659 0.01511 0.02176 -2.23205 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 2.03961 0.00084 0.00420 0.00706 0.01132 2.05093 D28 -1.10198 0.00084 0.00420 0.00706 0.01132 -1.09066 D29 -2.03961 -0.00084 -0.00420 -0.00706 -0.01132 -2.05093 D30 1.10198 -0.00084 -0.00420 -0.00706 -0.01132 1.09066 Item Value Threshold Converged? Maximum Force 0.004498 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.024374 0.001800 NO RMS Displacement 0.009201 0.001200 NO Predicted change in Energy=-2.777119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002233 0.000000 -0.003278 2 6 0 -0.004892 0.000000 1.559182 3 6 0 1.557345 0.000000 1.586527 4 6 0 1.535856 -0.000000 0.052057 5 8 0 2.391826 -0.000000 -0.785234 6 1 0 2.025915 -0.888207 2.012081 7 1 0 2.025915 0.888207 2.012081 8 1 0 -0.456766 0.884858 2.001195 9 1 0 -0.456766 -0.884858 2.001195 10 1 0 -0.412881 -0.888207 -0.481122 11 1 0 -0.412881 0.888207 -0.481122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562477 0.000000 3 C 2.223928 1.562477 0.000000 4 C 1.534621 2.155303 1.534621 0.000000 5 O 2.514281 3.352691 2.514281 1.197388 0.000000 6 H 2.990966 2.262345 1.090672 2.206981 2.957663 7 H 2.990966 2.262345 1.090672 2.206981 2.957663 8 H 2.238653 1.087447 2.238653 2.924493 4.081867 9 H 2.238653 1.087447 2.238653 2.924493 4.081867 10 H 1.090672 2.262345 2.990966 2.206981 2.957663 11 H 1.090672 2.262345 2.990966 2.206981 2.957663 6 7 8 9 10 6 H 0.000000 7 H 1.776414 0.000000 8 H 3.050834 2.482708 0.000000 9 H 2.482708 3.050834 1.769716 0.000000 10 H 3.487662 3.914005 3.050834 2.482708 0.000000 11 H 3.914005 3.487662 2.482708 3.050834 1.776414 11 11 H 0.000000 Stoichiometry C4H6O Framework group C2V[C2(CCO),SGV(C2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.111964 -0.381317 2 6 0 -0.000000 -0.000000 -1.478982 3 6 0 0.000000 1.111964 -0.381317 4 6 0 0.000000 0.000000 0.676321 5 8 0 0.000000 0.000000 1.873709 6 1 0 -0.888207 1.743831 -0.343928 7 1 0 0.888207 1.743831 -0.343928 8 1 0 0.884858 -0.000000 -2.111095 9 1 0 -0.884858 0.000000 -2.111095 10 1 0 -0.888207 -1.743831 -0.343928 11 1 0 0.888207 -1.743831 -0.343928 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8235256 4.8057354 3.5505758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 77 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 46 symmetry adapted cartesian basis functions of B2 symmetry. There are 69 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.3692994820 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+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= 171 RedAO= T EigKep= 7.98D-06 NBF= 69 21 37 44 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 69 21 37 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105285/Gau-465293.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 (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) 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) = -231.303101600 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0042 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 0.001655922 -0.000000000 0.003273140 2 6 0.001607946 -0.000000000 -0.001572857 3 6 -0.003235813 -0.000000000 -0.001727726 4 6 0.000858602 0.000000000 -0.000839865 5 8 -0.000355654 0.000000000 0.000347893 6 1 0.000823460 -0.000140252 0.000661862 7 1 0.000823460 0.000140252 0.000661862 8 1 -0.000445426 0.000482713 0.000435706 9 1 -0.000445426 -0.000482713 0.000435706 10 1 -0.000643535 -0.000140252 -0.000837860 11 1 -0.000643535 0.000140252 -0.000837860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273140 RMS 0.001093317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960591 RMS 0.000362727 Search for a local minimum. Step number 3 out of a maximum of 72 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 DE= -3.23D-04 DEPred=-2.78D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 8.4853D-01 2.6510D-01 Trust test= 1.16D+00 RLast= 8.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.00498 0.02632 0.03971 0.04195 Eigenvalues --- 0.04911 0.04976 0.05245 0.05731 0.06169 Eigenvalues --- 0.06508 0.07741 0.08205 0.08547 0.23394 Eigenvalues --- 0.25000 0.26190 0.26393 0.29501 0.29682 Eigenvalues --- 0.31814 0.31814 0.31814 0.31915 0.31957 Eigenvalues --- 0.36844 1.01712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.84825458D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35239 -0.35239 Iteration 1 RMS(Cart)= 0.00249279 RMS(Int)= 0.00001855 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 ClnCor: largest displacement from symmetrization is 8.32D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95265 -0.00096 -0.00187 -0.00269 -0.00456 2.94809 R2 2.90001 -0.00015 0.00141 -0.00143 -0.00002 2.90000 R3 2.06107 0.00073 -0.00036 0.00253 0.00217 2.06324 R4 2.06107 0.00073 -0.00036 0.00253 0.00217 2.06324 R5 2.95265 -0.00096 -0.00187 -0.00269 -0.00456 2.94809 R6 2.05498 0.00075 -0.00084 0.00299 0.00215 2.05712 R7 2.05498 0.00075 -0.00084 0.00299 0.00215 2.05712 R8 2.90001 -0.00015 0.00141 -0.00143 -0.00002 2.90000 R9 2.06107 0.00073 -0.00036 0.00253 0.00217 2.06324 R10 2.06107 0.00073 -0.00036 0.00253 0.00217 2.06324 R11 2.26274 -0.00050 -0.00183 0.00075 -0.00108 2.26165 A1 1.53929 0.00035 -0.00044 0.00350 0.00304 1.54233 A2 2.02237 0.00016 0.00305 0.00072 0.00374 2.02610 A3 2.02237 0.00016 0.00305 0.00072 0.00374 2.02610 A4 1.97812 -0.00002 0.00458 -0.00198 0.00257 1.98069 A5 1.97812 -0.00002 0.00458 -0.00198 0.00257 1.98069 A6 1.90327 -0.00046 -0.01139 -0.00061 -0.01198 1.89130 A7 1.58374 -0.00006 0.00159 -0.00300 -0.00140 1.58234 A8 1.99145 0.00006 0.00101 0.00043 0.00143 1.99288 A9 1.99145 0.00006 0.00101 0.00043 0.00143 1.99288 A10 1.99145 0.00006 0.00101 0.00043 0.00143 1.99288 A11 1.99145 0.00006 0.00101 0.00043 0.00143 1.99288 A12 1.90099 -0.00014 -0.00436 0.00081 -0.00354 1.89745 A13 1.53929 0.00035 -0.00044 0.00350 0.00304 1.54233 A14 2.02237 0.00016 0.00305 0.00072 0.00374 2.02610 A15 2.02237 0.00016 0.00305 0.00072 0.00374 2.02610 A16 1.97812 -0.00002 0.00458 -0.00198 0.00257 1.98069 A17 1.97812 -0.00002 0.00458 -0.00198 0.00257 1.98069 A18 1.90327 -0.00046 -0.01139 -0.00061 -0.01198 1.89130 A19 1.62087 -0.00064 -0.00070 -0.00400 -0.00468 1.61619 A20 2.33116 0.00032 0.00035 0.00200 0.00234 2.33350 A21 2.33116 0.00032 0.00035 0.00200 0.00234 2.33350 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.04113 0.00005 0.00217 -0.00095 0.00123 2.04237 D3 -2.04113 -0.00005 -0.00217 0.00095 -0.00123 -2.04237 D4 2.01000 0.00019 0.00549 -0.00028 0.00523 2.01523 D5 -2.23205 0.00024 0.00767 -0.00122 0.00646 -2.22559 D6 -0.03113 0.00014 0.00332 0.00067 0.00400 -0.02714 D7 -2.01000 -0.00019 -0.00549 0.00028 -0.00523 -2.01523 D8 0.03113 -0.00014 -0.00332 -0.00067 -0.00400 0.02714 D9 2.23205 -0.00024 -0.00767 0.00122 -0.00646 2.22559 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.05093 -0.00033 -0.00399 -0.00206 -0.00607 -2.05700 D13 1.09066 -0.00033 -0.00399 -0.00206 -0.00607 1.08459 D14 2.05093 0.00033 0.00399 0.00206 0.00607 2.05700 D15 -1.09066 0.00033 0.00399 0.00206 0.00607 -1.08459 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.01000 -0.00019 -0.00549 0.00028 -0.00523 -2.01523 D18 2.01000 0.00019 0.00549 -0.00028 0.00523 2.01523 D19 -2.04113 -0.00005 -0.00217 0.00095 -0.00123 -2.04237 D20 2.23205 -0.00024 -0.00767 0.00122 -0.00646 2.22559 D21 -0.03113 0.00014 0.00332 0.00067 0.00400 -0.02714 D22 2.04113 0.00005 0.00217 -0.00095 0.00123 2.04237 D23 0.03113 -0.00014 -0.00332 -0.00067 -0.00400 0.02714 D24 -2.23205 0.00024 0.00767 -0.00122 0.00646 -2.22559 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 2.05093 0.00033 0.00399 0.00206 0.00607 2.05700 D28 -1.09066 0.00033 0.00399 0.00206 0.00607 -1.08459 D29 -2.05093 -0.00033 -0.00399 -0.00206 -0.00607 -2.05700 D30 1.09066 -0.00033 -0.00399 -0.00206 -0.00607 1.08459 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.005432 0.001800 NO RMS Displacement 0.002495 0.001200 NO Predicted change in Energy=-3.433561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003702 0.000000 -0.001241 2 6 0 -0.004502 0.000000 1.558801 3 6 0 1.555341 0.000000 1.585014 4 6 0 1.537440 -0.000000 0.050507 5 8 0 2.392999 -0.000000 -0.786382 6 1 0 2.028304 -0.885332 2.014626 7 1 0 2.028304 0.885332 2.014626 8 1 0 -0.457969 0.884661 2.002372 9 1 0 -0.457969 -0.884661 2.002372 10 1 0 -0.415372 -0.885332 -0.483566 11 1 0 -0.415372 0.885332 -0.483566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560064 0.000000 3 C 2.218962 1.560064 0.000000 4 C 1.534611 2.156974 1.534611 0.000000 5 O 2.514993 3.353788 2.514993 1.196815 0.000000 6 H 2.991078 2.263601 1.091821 2.209643 2.960146 7 H 2.991078 2.263601 1.091821 2.209643 2.960146 8 H 2.238354 1.088583 2.238354 2.928149 4.085070 9 H 2.238354 1.088583 2.238354 2.928149 4.085070 10 H 1.091821 2.263601 2.991078 2.209643 2.960146 11 H 1.091821 2.263601 2.991078 2.209643 2.960146 6 7 8 9 10 6 H 0.000000 7 H 1.770665 0.000000 8 H 3.051980 2.486303 0.000000 9 H 2.486303 3.051980 1.769322 0.000000 10 H 3.494641 3.917623 3.051980 2.486303 0.000000 11 H 3.917623 3.494641 2.486303 3.051980 1.770665 11 11 H 0.000000 Stoichiometry C4H6O Framework group C2V[C2(CCO),SGV(C2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.109481 -0.382259 2 6 0 0.000000 0.000000 -1.479004 3 6 0 0.000000 1.109481 -0.382259 4 6 0 -0.000000 -0.000000 0.677969 5 8 0 -0.000000 -0.000000 1.874784 6 1 0 -0.885332 1.747321 -0.344567 7 1 0 0.885332 1.747321 -0.344567 8 1 0 0.884661 -0.000000 -2.113344 9 1 0 -0.884661 0.000000 -2.113344 10 1 0 -0.885332 -1.747321 -0.344567 11 1 0 0.885332 -1.747321 -0.344567 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8478100 4.8008123 3.5494331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 77 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 46 symmetry adapted cartesian basis functions of B2 symmetry. There are 69 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.3841810533 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+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= 171 RedAO= T EigKep= 7.88D-06 NBF= 69 21 37 44 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 69 21 37 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105285/Gau-465293.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 (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) 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) = -231.303137242 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0042 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 0.000009581 -0.000000000 0.000481541 2 6 0.000517099 0.000000000 -0.000505815 3 6 -0.000481212 -0.000000000 -0.000020201 4 6 -0.000338591 0.000000000 0.000331202 5 8 0.000172904 0.000000000 -0.000169131 6 1 0.000111250 -0.000150705 0.000041114 7 1 0.000111250 0.000150705 0.000041114 8 1 -0.000012490 0.000078135 0.000012218 9 1 -0.000012490 -0.000078135 0.000012218 10 1 -0.000038649 -0.000150705 -0.000112129 11 1 -0.000038649 0.000150705 -0.000112129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517099 RMS 0.000208164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317680 RMS 0.000092827 Search for a local minimum. Step number 4 out of a maximum of 72 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= -3.56D-05 DEPred=-3.43D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 8.4853D-01 1.0195D-01 Trust test= 1.04D+00 RLast= 3.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00297 0.00498 0.02612 0.03978 0.04435 Eigenvalues --- 0.04930 0.04971 0.05249 0.05500 0.06149 Eigenvalues --- 0.06460 0.07716 0.08221 0.08554 0.24123 Eigenvalues --- 0.25000 0.25629 0.26173 0.29493 0.29576 Eigenvalues --- 0.31814 0.31814 0.31814 0.31933 0.31957 Eigenvalues --- 0.32787 1.02398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.00537119D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05715 -0.07294 0.01579 Iteration 1 RMS(Cart)= 0.00034703 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94809 -0.00032 -0.00018 -0.00116 -0.00134 2.94675 R2 2.90000 -0.00010 -0.00006 -0.00022 -0.00029 2.89971 R3 2.06324 0.00019 0.00014 0.00045 0.00059 2.06383 R4 2.06324 0.00019 0.00014 0.00045 0.00059 2.06383 R5 2.94809 -0.00032 -0.00018 -0.00116 -0.00134 2.94675 R6 2.05712 0.00007 0.00016 0.00005 0.00021 2.05733 R7 2.05712 0.00007 0.00016 0.00005 0.00021 2.05733 R8 2.90000 -0.00010 -0.00006 -0.00022 -0.00029 2.89971 R9 2.06324 0.00019 0.00014 0.00045 0.00059 2.06383 R10 2.06324 0.00019 0.00014 0.00045 0.00059 2.06383 R11 2.26165 0.00024 0.00002 0.00020 0.00022 2.26187 A1 1.54233 -0.00011 0.00019 -0.00070 -0.00051 1.54182 A2 2.02610 0.00005 0.00008 0.00051 0.00059 2.02669 A3 2.02610 0.00005 0.00008 0.00051 0.00059 2.02669 A4 1.98069 0.00002 -0.00006 -0.00015 -0.00020 1.98048 A5 1.98069 0.00002 -0.00006 -0.00015 -0.00020 1.98048 A6 1.89130 -0.00003 -0.00017 -0.00012 -0.00030 1.89100 A7 1.58234 0.00018 -0.00015 0.00102 0.00087 1.58321 A8 1.99288 -0.00006 0.00004 -0.00021 -0.00018 1.99270 A9 1.99288 -0.00006 0.00004 -0.00021 -0.00018 1.99270 A10 1.99288 -0.00006 0.00004 -0.00021 -0.00018 1.99270 A11 1.99288 -0.00006 0.00004 -0.00021 -0.00018 1.99270 A12 1.89745 0.00006 -0.00001 -0.00006 -0.00006 1.89738 A13 1.54233 -0.00011 0.00019 -0.00070 -0.00051 1.54182 A14 2.02610 0.00005 0.00008 0.00051 0.00059 2.02669 A15 2.02610 0.00005 0.00008 0.00051 0.00059 2.02669 A16 1.98069 0.00002 -0.00006 -0.00015 -0.00020 1.98048 A17 1.98069 0.00002 -0.00006 -0.00015 -0.00020 1.98048 A18 1.89130 -0.00003 -0.00017 -0.00012 -0.00030 1.89100 A19 1.61619 0.00004 -0.00024 0.00039 0.00015 1.61634 A20 2.33350 -0.00002 0.00012 -0.00019 -0.00008 2.33342 A21 2.33350 -0.00002 0.00012 -0.00019 -0.00008 2.33342 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.04237 0.00001 -0.00003 0.00023 0.00020 2.04257 D3 -2.04237 -0.00001 0.00003 -0.00023 -0.00020 -2.04257 D4 2.01523 -0.00003 0.00005 -0.00044 -0.00038 2.01485 D5 -2.22559 -0.00002 0.00003 -0.00021 -0.00018 -2.22577 D6 -0.02714 -0.00004 0.00008 -0.00066 -0.00058 -0.02772 D7 -2.01523 0.00003 -0.00005 0.00044 0.00038 -2.01485 D8 0.02714 0.00004 -0.00008 0.00066 0.00058 0.02772 D9 2.22559 0.00002 -0.00003 0.00021 0.00018 2.22577 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 -2.05700 -0.00000 -0.00017 -0.00020 -0.00037 -2.05737 D13 1.08459 -0.00000 -0.00017 -0.00020 -0.00037 1.08422 D14 2.05700 0.00000 0.00017 0.00020 0.00037 2.05737 D15 -1.08459 0.00000 0.00017 0.00020 0.00037 -1.08422 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.01523 0.00003 -0.00005 0.00044 0.00038 -2.01485 D18 2.01523 -0.00003 0.00005 -0.00044 -0.00038 2.01485 D19 -2.04237 -0.00001 0.00003 -0.00023 -0.00020 -2.04257 D20 2.22559 0.00002 -0.00003 0.00021 0.00018 2.22577 D21 -0.02714 -0.00004 0.00008 -0.00066 -0.00058 -0.02772 D22 2.04237 0.00001 -0.00003 0.00023 0.00020 2.04257 D23 0.02714 0.00004 -0.00008 0.00066 0.00058 0.02772 D24 -2.22559 -0.00002 0.00003 -0.00021 -0.00018 -2.22577 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 2.05700 0.00000 0.00017 0.00020 0.00037 2.05737 D28 -1.08459 0.00000 0.00017 0.00020 0.00037 -1.08422 D29 -2.05700 -0.00000 -0.00017 -0.00020 -0.00037 -2.05737 D30 1.08459 -0.00000 -0.00017 -0.00020 -0.00037 1.08422 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.002238D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.5346 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0918 -DE/DX = 0.0002 ! ! R4 R(1,11) 1.0918 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.5601 -DE/DX = -0.0003 ! ! R6 R(2,8) 1.0886 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.0886 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5346 -DE/DX = -0.0001 ! ! R9 R(3,6) 1.0918 -DE/DX = 0.0002 ! ! R10 R(3,7) 1.0918 -DE/DX = 0.0002 ! ! R11 R(4,5) 1.1968 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 88.3689 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 116.0871 -DE/DX = 0.0 ! ! A3 A(2,1,11) 116.0871 -DE/DX = 0.0 ! ! A4 A(4,1,10) 113.485 -DE/DX = 0.0 ! ! A5 A(4,1,11) 113.485 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3634 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.6615 -DE/DX = 0.0002 ! ! A8 A(1,2,8) 114.1835 -DE/DX = -0.0001 ! ! A9 A(1,2,9) 114.1835 -DE/DX = -0.0001 ! ! A10 A(3,2,8) 114.1835 -DE/DX = -0.0001 ! ! A11 A(3,2,9) 114.1835 -DE/DX = -0.0001 ! ! A12 A(8,2,9) 108.7157 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 88.3689 -DE/DX = -0.0001 ! ! A14 A(2,3,6) 116.0871 -DE/DX = 0.0 ! ! A15 A(2,3,7) 116.0871 -DE/DX = 0.0 ! ! A16 A(4,3,6) 113.485 -DE/DX = 0.0 ! ! A17 A(4,3,7) 113.485 -DE/DX = 0.0 ! ! A18 A(6,3,7) 108.3634 -DE/DX = 0.0 ! ! A19 A(1,4,3) 92.6008 -DE/DX = 0.0 ! ! A20 A(1,4,5) 133.6996 -DE/DX = 0.0 ! ! A21 A(3,4,5) 133.6996 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 117.0191 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -117.0191 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 115.4643 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -127.5167 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -1.5548 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -115.4643 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 1.5548 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 127.5167 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(10,1,4,3) -117.8575 -DE/DX = 0.0 ! ! D13 D(10,1,4,5) 62.1425 -DE/DX = 0.0 ! ! D14 D(11,1,4,3) 117.8575 -DE/DX = 0.0 ! ! D15 D(11,1,4,5) -62.1425 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) -115.4643 -DE/DX = 0.0 ! ! D18 D(1,2,3,7) 115.4643 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -117.0191 -DE/DX = 0.0 ! ! D20 D(8,2,3,6) 127.5167 -DE/DX = 0.0 ! ! D21 D(8,2,3,7) -1.5548 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 117.0191 -DE/DX = 0.0 ! ! D23 D(9,2,3,6) 1.5548 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) -127.5167 -DE/DX = 0.0 ! ! D25 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D27 D(6,3,4,1) 117.8575 -DE/DX = 0.0 ! ! D28 D(6,3,4,5) -62.1425 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -117.8575 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 62.1425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003702 0.000000 -0.001241 2 6 0 -0.004502 0.000000 1.558801 3 6 0 1.555341 0.000000 1.585014 4 6 0 1.537440 -0.000000 0.050507 5 8 0 2.392999 -0.000000 -0.786382 6 1 0 2.028304 -0.885332 2.014626 7 1 0 2.028304 0.885332 2.014626 8 1 0 -0.457969 0.884661 2.002372 9 1 0 -0.457969 -0.884661 2.002372 10 1 0 -0.415372 -0.885332 -0.483566 11 1 0 -0.415372 0.885332 -0.483566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560064 0.000000 3 C 2.218962 1.560064 0.000000 4 C 1.534611 2.156974 1.534611 0.000000 5 O 2.514993 3.353788 2.514993 1.196815 0.000000 6 H 2.991078 2.263601 1.091821 2.209643 2.960146 7 H 2.991078 2.263601 1.091821 2.209643 2.960146 8 H 2.238354 1.088583 2.238354 2.928149 4.085070 9 H 2.238354 1.088583 2.238354 2.928149 4.085070 10 H 1.091821 2.263601 2.991078 2.209643 2.960146 11 H 1.091821 2.263601 2.991078 2.209643 2.960146 6 7 8 9 10 6 H 0.000000 7 H 1.770665 0.000000 8 H 3.051980 2.486303 0.000000 9 H 2.486303 3.051980 1.769322 0.000000 10 H 3.494641 3.917623 3.051980 2.486303 0.000000 11 H 3.917623 3.494641 2.486303 3.051980 1.770665 11 11 H 0.000000 Stoichiometry C4H6O Framework group C2V[C2(CCO),SGV(C2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.109481 -0.382259 2 6 0 -0.000000 -0.000000 -1.479004 3 6 0 0.000000 1.109481 -0.382259 4 6 0 0.000000 0.000000 0.677969 5 8 0 0.000000 0.000000 1.874784 6 1 0 -0.885332 1.747321 -0.344567 7 1 0 0.885332 1.747321 -0.344567 8 1 0 0.884661 -0.000000 -2.113344 9 1 0 -0.884661 0.000000 -2.113344 10 1 0 -0.885332 -1.747321 -0.344567 11 1 0 0.885332 -1.747321 -0.344567 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8478100 4.8008123 3.5494331 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12695 -10.26651 -10.18744 -10.18543 -10.18540 Alpha occ. eigenvalues -- -1.05928 -0.85345 -0.69256 -0.64032 -0.53733 Alpha occ. eigenvalues -- -0.50141 -0.47596 -0.44247 -0.41578 -0.40140 Alpha occ. eigenvalues -- -0.36563 -0.35167 -0.34825 -0.25703 Alpha virt. eigenvalues -- -0.03668 0.00211 0.02112 0.02374 0.03421 Alpha virt. eigenvalues -- 0.05398 0.06569 0.07015 0.07104 0.07761 Alpha virt. eigenvalues -- 0.09249 0.11183 0.11604 0.12017 0.13020 Alpha virt. eigenvalues -- 0.15677 0.16002 0.16620 0.17636 0.20024 Alpha virt. eigenvalues -- 0.21671 0.22644 0.25397 0.26678 0.27030 Alpha virt. eigenvalues -- 0.28735 0.29051 0.29442 0.30497 0.34389 Alpha virt. eigenvalues -- 0.34577 0.39123 0.41288 0.43305 0.43606 Alpha virt. eigenvalues -- 0.44824 0.48532 0.51370 0.52999 0.53242 Alpha virt. eigenvalues -- 0.53958 0.58015 0.58250 0.60244 0.63059 Alpha virt. eigenvalues -- 0.64810 0.64837 0.65768 0.68805 0.71527 Alpha virt. eigenvalues -- 0.73595 0.75400 0.78140 0.91479 0.91726 Alpha virt. eigenvalues -- 0.92418 0.92823 0.93721 1.02815 1.04177 Alpha virt. eigenvalues -- 1.07172 1.09219 1.11890 1.16305 1.16679 Alpha virt. eigenvalues -- 1.19975 1.20549 1.22024 1.22731 1.23171 Alpha virt. eigenvalues -- 1.28831 1.34167 1.36166 1.39618 1.40722 Alpha virt. eigenvalues -- 1.46650 1.49676 1.62873 1.63153 1.74800 Alpha virt. eigenvalues -- 1.74908 1.77128 1.79919 1.83417 1.86943 Alpha virt. eigenvalues -- 1.91333 1.97232 2.01122 2.09705 2.20463 Alpha virt. eigenvalues -- 2.23912 2.24167 2.25143 2.27760 2.29028 Alpha virt. eigenvalues -- 2.37204 2.53583 2.56251 2.56341 2.57225 Alpha virt. eigenvalues -- 2.62263 2.64980 2.67390 2.69782 2.76145 Alpha virt. eigenvalues -- 2.77828 2.78314 2.93038 3.00603 3.01196 Alpha virt. eigenvalues -- 3.06405 3.09312 3.16988 3.18199 3.22631 Alpha virt. eigenvalues -- 3.25798 3.28954 3.35474 3.42025 3.44421 Alpha virt. eigenvalues -- 3.46749 3.54127 3.54801 3.56950 3.57974 Alpha virt. eigenvalues -- 3.59057 3.60503 3.65713 3.67859 3.71795 Alpha virt. eigenvalues -- 3.77734 4.03684 4.11051 4.21892 4.25096 Alpha virt. eigenvalues -- 4.31213 4.36348 4.43599 4.71652 5.07672 Alpha virt. eigenvalues -- 5.21072 5.99151 6.81153 6.81629 7.09472 Alpha virt. eigenvalues -- 7.21703 7.22431 23.85459 23.96556 24.06376 Alpha virt. eigenvalues -- 24.09986 50.01939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337808 -0.018413 0.125412 0.071566 -0.055009 0.022451 2 C -0.018413 5.378316 -0.018413 0.096950 -0.004588 -0.050712 3 C 0.125412 -0.018413 5.337808 0.071566 -0.055009 0.421027 4 C 0.071566 0.096950 0.071566 5.147624 0.388029 -0.040610 5 O -0.055009 -0.004588 -0.055009 0.388029 8.124978 0.002520 6 H 0.022451 -0.050712 0.421027 -0.040610 0.002520 0.565676 7 H 0.022451 -0.050712 0.421027 -0.040610 0.002520 -0.032690 8 H -0.070975 0.455645 -0.070975 0.043528 0.000390 0.005102 9 H -0.070975 0.455645 -0.070975 0.043528 0.000390 -0.009832 10 H 0.421027 -0.050712 0.022451 -0.040610 0.002520 -0.000628 11 H 0.421027 -0.050712 0.022451 -0.040610 0.002520 -0.000723 7 8 9 10 11 1 C 0.022451 -0.070975 -0.070975 0.421027 0.421027 2 C -0.050712 0.455645 0.455645 -0.050712 -0.050712 3 C 0.421027 -0.070975 -0.070975 0.022451 0.022451 4 C -0.040610 0.043528 0.043528 -0.040610 -0.040610 5 O 0.002520 0.000390 0.000390 0.002520 0.002520 6 H -0.032690 0.005102 -0.009832 -0.000628 -0.000723 7 H 0.565676 -0.009832 0.005102 -0.000723 -0.000628 8 H -0.009832 0.601596 -0.045236 0.005102 -0.009832 9 H 0.005102 -0.045236 0.601596 -0.009832 0.005102 10 H -0.000723 0.005102 -0.009832 0.565676 -0.032690 11 H -0.000628 -0.009832 0.005102 -0.032690 0.565676 Mulliken charges: 1 1 C -0.206370 2 C -0.142298 3 C -0.206370 4 C 0.299648 5 O -0.409260 6 H 0.118419 7 H 0.118419 8 H 0.095487 9 H 0.095487 10 H 0.118419 11 H 0.118419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030468 2 C 0.048676 3 C 0.030468 4 C 0.299648 5 O -0.409260 Electronic spatial extent (au): = 381.0307 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0822 Tot= 3.0822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6385 YY= -29.3048 ZZ= -37.4155 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1477 YY= 2.4814 ZZ= -5.6292 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -8.3995 XYY= -0.0000 XXY= 0.0000 XXZ= 0.9408 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.5763 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.5953 YYYY= -162.6032 ZZZZ= -314.7310 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -31.3271 XXZZ= -53.6982 YYZZ= -79.9295 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.673841810533D+02 E-N=-8.741938970853D+02 KE= 2.303430120899D+02 Symmetry A1 KE= 1.757362289261D+02 Symmetry A2 KE= 2.038470514939D+00 Symmetry B1 KE= 7.810419358549D+00 Symmetry B2 KE= 4.475789329034D+01 B after Tr= -0.009372 -0.000000 0.009168 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 O,4,B4,1,A3,2,D2,0 H,3,B5,4,A4,1,D3,0 H,3,B6,4,A5,1,D4,0 H,2,B7,1,A6,4,D5,0 H,2,B8,1,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.56006362 B2=1.56006362 B3=1.53461128 B4=1.19681451 B5=1.09182129 B6=1.09182129 B7=1.0885828 B8=1.0885828 B9=1.09182129 B10=1.09182129 A1=90.66146899 A2=88.36886898 A3=133.69960348 A4=113.48496273 A5=113.48496273 A6=114.18351898 A7=114.18351898 A8=116.08711438 A9=116.08711438 D1=0. D2=180. D3=117.85750449 D4=-117.85750449 D5=117.01905057 D6=-117.01905057 D7=115.46426983 D8=-115.46426983 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O1\BESSELMAN\08-Feb -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H6O cycl obutanone C2v\\0,1\C,0.0037015037,0.,-0.0012413797\C,-0.0045023773,0., 1.5588006728\C,1.555341003,0.,1.5850139989\C,1.5374400345,0.,0.0505071 256\O,2.3929993762,0.,-0.7863818686\H,2.0283035508,-0.8853324679,2.014 6261307\H,2.0283035508,0.8853324679,2.0146261307\H,-0.4579691324,0.884 6610362,2.0023717008\H,-0.4579691324,-0.8846610362,2.0023717008\H,-0.4 153723163,-0.8853324679,-0.4835662585\H,-0.4153723163,0.8853324679,-0. 4835662585\\Version=ES64L-G16RevC.01\State=1-A1\HF=-231.3031372\RMSD=3 .870e-09\RMSF=2.082e-04\Dipole=-0.86686,0.,0.847943\Quadrupole=-1.2366 459,2.3402661,-1.1036202,0.,3.0142961,0.\PG=C02V [C2(C1C1O1),SGV(C2),S GV'(H2),X(H4)]\\@ The archive entry for this job was punched. HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.2 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:39:56 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-1704971/105285/Gau-465293.chk" ----------------------- C4H6O cyclobutanone C2v ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0037015037,0.,-0.0012413797 C,0,-0.0045023773,0.,1.5588006728 C,0,1.555341003,0.,1.5850139989 C,0,1.5374400345,0.,0.0505071256 O,0,2.3929993762,0.,-0.7863818686 H,0,2.0283035508,-0.8853324679,2.0146261307 H,0,2.0283035508,0.8853324679,2.0146261307 H,0,-0.4579691324,0.8846610362,2.0023717008 H,0,-0.4579691324,-0.8846610362,2.0023717008 H,0,-0.4153723163,-0.8853324679,-0.4835662585 H,0,-0.4153723163,0.8853324679,-0.4835662585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5601 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5346 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 88.3689 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.0871 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 116.0871 calculate D2E/DX2 analytically ! ! A4 A(4,1,10) 113.485 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 113.485 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 108.3634 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 90.6615 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.1835 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 114.1835 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.1835 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 114.1835 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 108.7157 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 88.3689 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 116.0871 calculate D2E/DX2 analytically ! ! A15 A(2,3,7) 116.0871 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 113.485 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 113.485 calculate D2E/DX2 analytically ! ! A18 A(6,3,7) 108.3634 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 92.6008 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 133.6996 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 133.6996 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 117.0191 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -117.0191 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 115.4643 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -127.5167 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -1.5548 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -115.4643 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) 1.5548 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 127.5167 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,3) -117.8575 calculate D2E/DX2 analytically ! ! D13 D(10,1,4,5) 62.1425 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,3) 117.8575 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,5) -62.1425 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) -115.4643 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,7) 115.4643 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -117.0191 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,6) 127.5167 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,7) -1.5548 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 117.0191 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,6) 1.5548 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,7) -127.5167 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,3,4,1) 117.8575 calculate D2E/DX2 analytically ! ! D28 D(6,3,4,5) -62.1425 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -117.8575 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) 62.1425 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 0.003702 0.000000 -0.001241 2 6 0 -0.004502 0.000000 1.558801 3 6 0 1.555341 0.000000 1.585014 4 6 0 1.537440 -0.000000 0.050507 5 8 0 2.392999 -0.000000 -0.786382 6 1 0 2.028304 -0.885332 2.014626 7 1 0 2.028304 0.885332 2.014626 8 1 0 -0.457969 0.884661 2.002372 9 1 0 -0.457969 -0.884661 2.002372 10 1 0 -0.415372 -0.885332 -0.483566 11 1 0 -0.415372 0.885332 -0.483566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560064 0.000000 3 C 2.218962 1.560064 0.000000 4 C 1.534611 2.156974 1.534611 0.000000 5 O 2.514993 3.353788 2.514993 1.196815 0.000000 6 H 2.991078 2.263601 1.091821 2.209643 2.960146 7 H 2.991078 2.263601 1.091821 2.209643 2.960146 8 H 2.238354 1.088583 2.238354 2.928149 4.085070 9 H 2.238354 1.088583 2.238354 2.928149 4.085070 10 H 1.091821 2.263601 2.991078 2.209643 2.960146 11 H 1.091821 2.263601 2.991078 2.209643 2.960146 6 7 8 9 10 6 H 0.000000 7 H 1.770665 0.000000 8 H 3.051980 2.486303 0.000000 9 H 2.486303 3.051980 1.769322 0.000000 10 H 3.494641 3.917623 3.051980 2.486303 0.000000 11 H 3.917623 3.494641 2.486303 3.051980 1.770665 11 11 H 0.000000 Stoichiometry C4H6O Framework group C2V[C2(CCO),SGV(C2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.109481 -0.382259 2 6 0 -0.000000 0.000000 -1.479004 3 6 0 0.000000 1.109481 -0.382259 4 6 0 0.000000 -0.000000 0.677969 5 8 0 0.000000 -0.000000 1.874784 6 1 0 -0.885332 1.747321 -0.344567 7 1 0 0.885332 1.747321 -0.344567 8 1 0 0.884661 0.000000 -2.113344 9 1 0 -0.884661 0.000000 -2.113344 10 1 0 -0.885332 -1.747321 -0.344567 11 1 0 0.885332 -1.747321 -0.344567 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8478100 4.8008123 3.5494331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 77 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 46 symmetry adapted cartesian basis functions of B2 symmetry. There are 69 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.3841810533 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+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= 171 RedAO= T EigKep= 7.88D-06 NBF= 69 21 37 44 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 69 21 37 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105285/Gau-465293.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 (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) 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) = -231.303137242 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 171 NBasis= 171 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 171 NOA= 19 NOB= 19 NVA= 152 NVB= 152 **** Warning!!: The largest alpha MO coefficient is 0.11330476D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.38D-14 4.76D-09 XBig12= 4.18D+01 2.56D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.38D-14 4.76D-09 XBig12= 1.54D+01 1.16D+00. 21 vectors produced by pass 2 Test12= 1.38D-14 4.76D-09 XBig12= 1.04D+00 2.99D-01. 21 vectors produced by pass 3 Test12= 1.38D-14 4.76D-09 XBig12= 9.64D-03 1.74D-02. 21 vectors produced by pass 4 Test12= 1.38D-14 4.76D-09 XBig12= 4.90D-05 1.26D-03. 20 vectors produced by pass 5 Test12= 1.38D-14 4.76D-09 XBig12= 1.73D-07 6.41D-05. 9 vectors produced by pass 6 Test12= 1.38D-14 4.76D-09 XBig12= 2.81D-10 2.20D-06. 3 vectors produced by pass 7 Test12= 1.38D-14 4.76D-09 XBig12= 3.54D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 137 with 21 vectors. Isotropic polarizability for W= 0.000000 48.66 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 (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12695 -10.26651 -10.18744 -10.18543 -10.18540 Alpha occ. eigenvalues -- -1.05928 -0.85345 -0.69256 -0.64032 -0.53733 Alpha occ. eigenvalues -- -0.50141 -0.47596 -0.44247 -0.41578 -0.40140 Alpha occ. eigenvalues -- -0.36563 -0.35166 -0.34825 -0.25703 Alpha virt. eigenvalues -- -0.03668 0.00211 0.02112 0.02374 0.03421 Alpha virt. eigenvalues -- 0.05398 0.06569 0.07015 0.07104 0.07761 Alpha virt. eigenvalues -- 0.09249 0.11183 0.11604 0.12017 0.13020 Alpha virt. eigenvalues -- 0.15677 0.16002 0.16620 0.17636 0.20024 Alpha virt. eigenvalues -- 0.21671 0.22644 0.25397 0.26678 0.27030 Alpha virt. eigenvalues -- 0.28735 0.29051 0.29442 0.30497 0.34389 Alpha virt. eigenvalues -- 0.34577 0.39123 0.41288 0.43305 0.43606 Alpha virt. eigenvalues -- 0.44824 0.48532 0.51370 0.52999 0.53242 Alpha virt. eigenvalues -- 0.53958 0.58015 0.58250 0.60244 0.63059 Alpha virt. eigenvalues -- 0.64810 0.64837 0.65768 0.68805 0.71527 Alpha virt. eigenvalues -- 0.73595 0.75400 0.78140 0.91479 0.91726 Alpha virt. eigenvalues -- 0.92418 0.92823 0.93721 1.02815 1.04177 Alpha virt. eigenvalues -- 1.07172 1.09219 1.11890 1.16305 1.16679 Alpha virt. eigenvalues -- 1.19975 1.20549 1.22024 1.22731 1.23171 Alpha virt. eigenvalues -- 1.28831 1.34167 1.36166 1.39618 1.40722 Alpha virt. eigenvalues -- 1.46650 1.49676 1.62873 1.63153 1.74800 Alpha virt. eigenvalues -- 1.74908 1.77128 1.79919 1.83417 1.86943 Alpha virt. eigenvalues -- 1.91333 1.97232 2.01122 2.09705 2.20463 Alpha virt. eigenvalues -- 2.23912 2.24167 2.25143 2.27760 2.29028 Alpha virt. eigenvalues -- 2.37204 2.53583 2.56251 2.56341 2.57225 Alpha virt. eigenvalues -- 2.62263 2.64980 2.67390 2.69782 2.76145 Alpha virt. eigenvalues -- 2.77828 2.78314 2.93038 3.00603 3.01196 Alpha virt. eigenvalues -- 3.06405 3.09312 3.16988 3.18199 3.22631 Alpha virt. eigenvalues -- 3.25798 3.28954 3.35474 3.42025 3.44421 Alpha virt. eigenvalues -- 3.46749 3.54127 3.54801 3.56950 3.57974 Alpha virt. eigenvalues -- 3.59057 3.60503 3.65713 3.67859 3.71795 Alpha virt. eigenvalues -- 3.77734 4.03684 4.11051 4.21892 4.25096 Alpha virt. eigenvalues -- 4.31213 4.36348 4.43599 4.71652 5.07672 Alpha virt. eigenvalues -- 5.21072 5.99151 6.81153 6.81629 7.09472 Alpha virt. eigenvalues -- 7.21703 7.22431 23.85459 23.96556 24.06376 Alpha virt. eigenvalues -- 24.09986 50.01939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337808 -0.018412 0.125412 0.071566 -0.055009 0.022451 2 C -0.018412 5.378316 -0.018412 0.096950 -0.004588 -0.050712 3 C 0.125412 -0.018412 5.337808 0.071566 -0.055009 0.421027 4 C 0.071566 0.096950 0.071566 5.147624 0.388029 -0.040610 5 O -0.055009 -0.004588 -0.055009 0.388029 8.124978 0.002520 6 H 0.022451 -0.050712 0.421027 -0.040610 0.002520 0.565676 7 H 0.022451 -0.050712 0.421027 -0.040610 0.002520 -0.032690 8 H -0.070975 0.455645 -0.070975 0.043528 0.000390 0.005102 9 H -0.070975 0.455645 -0.070975 0.043528 0.000390 -0.009832 10 H 0.421027 -0.050712 0.022451 -0.040610 0.002520 -0.000628 11 H 0.421027 -0.050712 0.022451 -0.040610 0.002520 -0.000723 7 8 9 10 11 1 C 0.022451 -0.070975 -0.070975 0.421027 0.421027 2 C -0.050712 0.455645 0.455645 -0.050712 -0.050712 3 C 0.421027 -0.070975 -0.070975 0.022451 0.022451 4 C -0.040610 0.043528 0.043528 -0.040610 -0.040610 5 O 0.002520 0.000390 0.000390 0.002520 0.002520 6 H -0.032690 0.005102 -0.009832 -0.000628 -0.000723 7 H 0.565676 -0.009832 0.005102 -0.000723 -0.000628 8 H -0.009832 0.601596 -0.045236 0.005102 -0.009832 9 H 0.005102 -0.045236 0.601596 -0.009832 0.005102 10 H -0.000723 0.005102 -0.009832 0.565676 -0.032690 11 H -0.000628 -0.009832 0.005102 -0.032690 0.565676 Mulliken charges: 1 1 C -0.206370 2 C -0.142298 3 C -0.206370 4 C 0.299648 5 O -0.409260 6 H 0.118419 7 H 0.118419 8 H 0.095487 9 H 0.095487 10 H 0.118419 11 H 0.118419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030468 2 C 0.048676 3 C 0.030468 4 C 0.299648 5 O -0.409260 APT charges: 1 1 C -0.089576 2 C 0.076738 3 C -0.089576 4 C 0.869956 5 O -0.742394 6 H 0.006358 7 H 0.006358 8 H -0.025291 9 H -0.025291 10 H 0.006358 11 H 0.006358 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076860 2 C 0.026157 3 C -0.076860 4 C 0.869956 5 O -0.742394 Electronic spatial extent (au): = 381.0308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.0822 Tot= 3.0822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6385 YY= -29.3048 ZZ= -37.4155 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1477 YY= 2.4814 ZZ= -5.6292 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -8.3995 XYY= -0.0000 XXY= -0.0000 XXZ= 0.9409 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.5763 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.5953 YYYY= -162.6033 ZZZZ= -314.7310 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.3271 XXZZ= -53.6982 YYZZ= -79.9295 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.673841810533D+02 E-N=-8.741938957449D+02 KE= 2.303430115713D+02 Symmetry A1 KE= 1.757362287312D+02 Symmetry A2 KE= 2.038470460970D+00 Symmetry B1 KE= 7.810419273999D+00 Symmetry B2 KE= 4.475789310508D+01 Exact polarizability: 38.702 -0.000 51.465 0.000 0.000 55.804 Approx polarizability: 56.832 0.000 68.280 -0.000 0.000 79.088 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 --- -13.3655 -5.2222 -0.0012 -0.0009 -0.0005 8.6115 Low frequencies --- 11.4736 402.0644 457.9967 Diagonal vibrational polarizability: 1151.9011920 2.7667037 3.1667771 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 B1 B1 B2 Frequencies -- 9.9872 402.0643 457.9966 Red. masses -- 1.8441 2.1472 4.3256 Frc consts -- 0.0001 0.2045 0.5346 IR Inten -- 4.2676 1.4786 3.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.00 0.00 -0.00 -0.17 -0.20 2 6 0.15 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 0.08 -0.00 3 6 -0.12 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.17 0.20 4 6 -0.04 0.00 -0.00 0.28 0.00 -0.00 0.00 -0.15 0.00 5 8 0.13 -0.00 -0.00 -0.13 -0.00 0.00 -0.00 0.32 0.00 6 1 -0.28 -0.22 -0.08 -0.23 -0.33 0.26 0.00 -0.17 0.36 7 1 -0.28 0.22 0.08 -0.23 0.33 -0.26 -0.00 -0.17 0.36 8 1 0.35 -0.00 0.28 -0.00 -0.00 0.04 0.00 0.21 0.00 9 1 0.35 -0.00 -0.28 -0.00 -0.00 -0.04 0.00 0.21 -0.00 10 1 -0.28 0.22 -0.08 -0.23 0.33 0.26 -0.00 -0.17 -0.36 11 1 -0.28 -0.22 0.08 -0.23 -0.33 -0.26 0.00 -0.17 -0.36 4 5 6 A2 A1 B1 Frequencies -- 624.0395 671.7803 742.1615 Red. masses -- 1.2271 5.3531 1.1010 Frc consts -- 0.2816 1.4233 0.3573 IR Inten -- 0.0000 0.6602 3.1195 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.00 0.09 -0.19 -0.03 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.22 -0.06 -0.00 -0.00 3 6 -0.10 -0.00 0.00 -0.00 -0.09 -0.19 -0.03 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.29 0.05 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 0.00 -0.00 0.36 -0.01 -0.00 0.00 6 1 0.21 0.42 -0.05 0.02 -0.05 -0.37 0.14 0.22 0.18 7 1 0.21 -0.42 0.05 -0.02 -0.05 -0.37 0.14 -0.22 -0.18 8 1 -0.00 0.19 -0.00 -0.00 0.00 -0.23 0.28 -0.00 0.47 9 1 0.00 -0.19 0.00 0.00 -0.00 -0.23 0.28 -0.00 -0.47 10 1 -0.21 0.42 0.05 0.02 0.05 -0.37 0.14 -0.22 0.18 11 1 -0.21 -0.42 -0.05 -0.02 0.05 -0.37 0.14 0.22 -0.18 7 8 9 A1 B2 A2 Frequencies -- 833.7306 913.4780 950.9527 Red. masses -- 3.2045 3.2125 1.0145 Frc consts -- 1.3124 1.5794 0.5405 IR Inten -- 4.5288 0.2268 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.22 -0.12 -0.00 -0.13 0.18 -0.02 -0.00 0.00 2 6 0.00 0.00 0.27 -0.00 0.31 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.22 -0.12 0.00 -0.13 -0.18 0.02 0.00 0.00 4 6 0.00 -0.00 0.03 0.00 -0.08 0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 -0.01 0.21 -0.35 0.01 -0.12 -0.27 0.03 -0.01 0.44 7 1 0.01 0.21 -0.35 -0.01 -0.12 -0.27 0.03 0.01 -0.44 8 1 -0.02 0.00 0.24 0.00 0.48 0.00 0.00 0.34 -0.00 9 1 0.02 -0.00 0.24 0.00 0.48 -0.00 -0.00 -0.34 -0.00 10 1 -0.01 -0.21 -0.35 -0.01 -0.12 0.27 -0.03 -0.01 -0.44 11 1 0.01 -0.21 -0.35 0.01 -0.12 0.27 -0.03 0.01 0.44 10 11 12 A1 B2 B1 Frequencies -- 961.0042 1081.3131 1097.4570 Red. masses -- 3.6477 5.1217 2.4253 Frc consts -- 1.9848 3.5283 1.7210 IR Inten -- 2.5104 79.8067 0.1183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.27 -0.07 0.00 -0.18 -0.06 -0.17 -0.00 -0.00 2 6 0.00 0.00 0.29 -0.00 -0.07 -0.00 0.15 -0.00 -0.00 3 6 0.00 -0.27 -0.07 0.00 -0.18 0.06 -0.17 -0.00 0.00 4 6 0.00 0.00 -0.03 -0.00 0.53 0.00 0.22 0.00 -0.00 5 8 -0.00 -0.00 -0.06 0.00 -0.10 -0.00 -0.03 -0.00 0.00 6 1 -0.01 -0.28 -0.26 0.03 -0.15 0.12 0.08 0.34 -0.17 7 1 0.01 -0.28 -0.26 -0.03 -0.15 0.12 0.08 -0.34 0.17 8 1 -0.00 0.00 0.30 0.00 0.49 0.00 -0.10 0.00 -0.35 9 1 0.00 -0.00 0.30 0.00 0.49 -0.00 -0.10 0.00 0.35 10 1 -0.01 0.28 -0.26 -0.03 -0.15 -0.12 0.08 -0.34 -0.17 11 1 0.01 0.28 -0.26 0.03 -0.15 -0.12 0.08 0.34 0.17 13 14 15 B2 B1 A2 Frequencies -- 1188.5374 1222.6332 1224.1975 Red. masses -- 1.3627 1.2825 1.0741 Frc consts -- 1.1341 1.1295 0.9484 IR Inten -- 1.7664 0.0061 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.12 -0.03 0.00 0.00 -0.05 0.00 -0.00 2 6 -0.00 0.05 -0.00 0.12 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.01 -0.12 -0.03 0.00 -0.00 0.05 -0.00 -0.00 4 6 0.00 0.03 0.00 -0.09 -0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.00 -0.04 0.46 0.02 0.04 0.46 -0.01 -0.08 -0.25 7 1 0.00 -0.04 0.46 0.02 -0.04 -0.46 -0.01 0.08 0.25 8 1 -0.00 -0.24 -0.00 -0.05 -0.00 -0.24 -0.00 0.60 -0.00 9 1 -0.00 -0.24 -0.00 -0.05 0.00 0.24 -0.00 -0.60 0.00 10 1 0.00 -0.04 -0.46 0.02 -0.04 0.46 0.01 -0.08 0.25 11 1 -0.00 -0.04 -0.46 0.02 0.04 -0.46 0.01 0.08 -0.25 16 17 18 A1 B2 B2 Frequencies -- 1237.0279 1271.4730 1427.3496 Red. masses -- 1.5647 1.5434 1.0847 Frc consts -- 1.4107 1.4701 1.3020 IR Inten -- 3.4664 6.5341 22.1365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.15 0.00 0.06 0.06 -0.00 -0.06 0.01 2 6 0.00 -0.00 -0.07 -0.00 -0.17 0.00 -0.00 -0.01 0.00 3 6 0.00 -0.01 0.15 0.00 0.06 -0.06 -0.00 -0.06 -0.01 4 6 -0.00 -0.00 -0.01 0.00 -0.08 -0.00 0.00 -0.01 0.00 5 8 0.00 0.00 -0.04 -0.00 0.01 0.00 -0.00 0.00 -0.00 6 1 0.02 0.06 -0.48 -0.02 0.01 0.15 0.31 0.39 0.03 7 1 -0.02 0.06 -0.48 0.02 0.01 0.15 -0.31 0.39 0.03 8 1 0.02 0.00 -0.05 0.00 0.65 0.00 0.00 0.02 0.00 9 1 -0.02 -0.00 -0.05 0.00 0.65 -0.00 0.00 0.02 -0.00 10 1 0.02 -0.06 -0.48 0.02 0.01 -0.15 -0.31 0.39 -0.03 11 1 -0.02 -0.06 -0.48 -0.02 0.01 -0.15 0.31 0.39 -0.03 19 20 21 A1 A1 A1 Frequencies -- 1442.3055 1499.2897 1850.2321 Red. masses -- 1.0949 1.1013 12.7427 Frc consts -- 1.3419 1.4586 25.7019 IR Inten -- 0.8403 1.0743 343.6823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.04 2 6 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.00 -0.06 3 6 -0.00 -0.06 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.04 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.82 5 8 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.53 6 1 0.30 0.38 0.05 -0.07 -0.08 -0.00 -0.03 -0.03 0.08 7 1 -0.30 0.38 0.05 0.07 -0.08 -0.00 0.03 -0.03 0.08 8 1 0.09 -0.00 0.13 0.42 -0.00 0.54 0.05 -0.00 -0.00 9 1 -0.09 0.00 0.13 -0.42 0.00 0.54 -0.05 0.00 -0.00 10 1 0.30 -0.38 0.05 -0.07 0.08 -0.00 -0.03 0.03 0.08 11 1 -0.30 -0.38 0.05 0.07 0.08 -0.00 0.03 0.03 0.08 22 23 24 B2 A1 A1 Frequencies -- 3051.2514 3055.3528 3078.9378 Red. masses -- 1.0577 1.0592 1.0594 Frc consts -- 5.8017 5.8258 5.9173 IR Inten -- 15.1754 8.3459 24.1181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 0.00 -0.05 0.00 -0.00 0.01 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.07 3 6 -0.00 0.05 0.00 -0.00 0.05 0.00 0.00 -0.01 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 0.41 -0.28 -0.01 0.41 -0.28 -0.01 -0.07 0.04 0.00 7 1 -0.41 -0.28 -0.01 -0.41 -0.28 -0.01 0.07 0.04 0.00 8 1 -0.00 0.00 0.00 0.09 0.00 -0.06 0.58 0.00 -0.39 9 1 -0.00 0.00 -0.00 -0.09 -0.00 -0.06 -0.58 -0.00 -0.39 10 1 -0.41 -0.28 0.01 0.41 0.28 -0.01 -0.07 -0.04 0.00 11 1 0.41 -0.28 0.01 -0.41 0.28 -0.01 0.07 -0.04 0.00 25 26 27 B1 A2 B1 Frequencies -- 3094.4470 3101.5602 3128.5231 Red. masses -- 1.1083 1.1052 1.1085 Frc consts -- 6.2528 6.2642 6.3925 IR Inten -- 2.9838 0.0000 25.7685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 0.07 0.00 -0.00 -0.03 0.00 -0.00 2 6 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 3 6 -0.06 -0.00 -0.00 -0.07 -0.00 -0.00 -0.03 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.37 -0.27 -0.01 0.40 -0.30 -0.01 0.15 -0.11 -0.01 7 1 0.37 0.27 0.01 0.40 0.30 0.01 0.15 0.11 0.01 8 1 -0.22 0.00 0.16 0.00 -0.00 -0.00 0.53 0.00 -0.38 9 1 -0.22 0.00 -0.16 -0.00 0.00 -0.00 0.53 0.00 0.38 10 1 0.37 0.27 -0.01 -0.40 -0.30 0.01 0.15 0.11 -0.01 11 1 0.37 -0.27 0.01 -0.40 0.30 -0.01 0.15 -0.11 0.01 ------------------- - 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 Molecular mass: 70.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 166.369176 375.924130 508.458993 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.52061 0.23040 0.17035 Rotational constants (GHZ): 10.84781 4.80081 3.54943 Zero-point vibrational energy 236974.7 (Joules/Mol) 56.63832 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.37 578.48 658.95 897.85 966.54 (Kelvin) 1067.80 1199.55 1314.29 1368.21 1382.67 1555.77 1579.00 1710.04 1759.10 1761.35 1779.81 1829.37 2053.64 2075.16 2157.14 2662.07 4390.07 4395.97 4429.90 4452.22 4462.45 4501.25 Zero-point correction= 0.090259 (Hartree/Particle) Thermal correction to Energy= 0.095300 Thermal correction to Enthalpy= 0.096244 Thermal correction to Gibbs Free Energy= 0.061134 Sum of electronic and zero-point Energies= -231.212878 Sum of electronic and thermal Energies= -231.207837 Sum of electronic and thermal Enthalpies= -231.206893 Sum of electronic and thermal Free Energies= -231.242004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.802 17.109 73.896 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 23.590 Vibrational 58.024 11.147 11.650 Vibration 1 0.593 1.987 8.014 Vibration 2 0.768 1.466 0.955 Vibration 3 0.816 1.343 0.772 Q Log10(Q) Ln(Q) Total Bot 0.759451D-28 -28.119500 -64.747543 Total V=0 0.249276D+14 13.396681 30.846997 Vib (Bot) 0.103271D-39 -39.986021 -92.071216 Vib (Bot) 1 0.207470D+02 1.316956 3.032404 Vib (Bot) 2 0.442632D+00 -0.353958 -0.815017 Vib (Bot) 3 0.371988D+00 -0.429471 -0.988893 Vib (V=0) 0.338969D+02 1.530160 3.523324 Vib (V=0) 1 0.212531D+02 1.327422 3.056501 Vib (V=0) 2 0.116777D+01 0.067359 0.155100 Vib (V=0) 3 0.112320D+01 0.050456 0.116180 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230404D+08 7.362490 16.952761 Rotational 0.319176D+05 4.504030 10.370913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009575 -0.000000000 0.000481550 2 6 0.000517097 -0.000000000 -0.000505812 3 6 -0.000481222 -0.000000000 -0.000020195 4 6 -0.000338635 0.000000000 0.000331245 5 8 0.000172949 0.000000000 -0.000169175 6 1 0.000111251 -0.000150706 0.000041112 7 1 0.000111251 0.000150706 0.000041112 8 1 -0.000012485 0.000078127 0.000012213 9 1 -0.000012485 -0.000078127 0.000012213 10 1 -0.000038648 -0.000150706 -0.000112131 11 1 -0.000038648 0.000150706 -0.000112131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517097 RMS 0.000208171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317685 RMS 0.000092831 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 --- 0.00004 0.00766 0.00967 0.03082 0.03844 Eigenvalues --- 0.03932 0.04464 0.04772 0.04898 0.05301 Eigenvalues --- 0.05624 0.05973 0.06905 0.08823 0.17272 Eigenvalues --- 0.17798 0.18186 0.22583 0.25441 0.27435 Eigenvalues --- 0.33190 0.33253 0.33734 0.33826 0.34094 Eigenvalues --- 0.34456 0.87386 Angle between quadratic step and forces= 40.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032328 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94809 -0.00032 0.00000 -0.00151 -0.00151 2.94658 R2 2.90000 -0.00010 0.00000 -0.00022 -0.00022 2.89977 R3 2.06324 0.00019 0.00000 0.00056 0.00056 2.06380 R4 2.06324 0.00019 0.00000 0.00056 0.00056 2.06380 R5 2.94809 -0.00032 0.00000 -0.00151 -0.00151 2.94658 R6 2.05712 0.00007 0.00000 0.00027 0.00027 2.05739 R7 2.05712 0.00007 0.00000 0.00027 0.00027 2.05739 R8 2.90000 -0.00010 0.00000 -0.00022 -0.00022 2.89977 R9 2.06324 0.00019 0.00000 0.00056 0.00056 2.06380 R10 2.06324 0.00019 0.00000 0.00056 0.00056 2.06380 R11 2.26165 0.00024 0.00000 0.00032 0.00032 2.26197 A1 1.54233 -0.00011 0.00000 -0.00043 -0.00043 1.54190 A2 2.02610 0.00005 0.00000 0.00060 0.00060 2.02671 A3 2.02610 0.00005 0.00000 0.00060 0.00060 2.02671 A4 1.98069 0.00002 0.00000 -0.00038 -0.00038 1.98030 A5 1.98069 0.00002 0.00000 -0.00038 -0.00038 1.98030 A6 1.89130 -0.00003 0.00000 -0.00011 -0.00011 1.89119 A7 1.58234 0.00018 0.00000 0.00087 0.00087 1.58321 A8 1.99288 -0.00006 0.00000 -0.00014 -0.00014 1.99274 A9 1.99288 -0.00006 0.00000 -0.00014 -0.00014 1.99274 A10 1.99288 -0.00006 0.00000 -0.00014 -0.00014 1.99274 A11 1.99288 -0.00006 0.00000 -0.00014 -0.00014 1.99274 A12 1.89745 0.00006 0.00000 -0.00019 -0.00019 1.89725 A13 1.54233 -0.00011 0.00000 -0.00043 -0.00043 1.54190 A14 2.02610 0.00005 0.00000 0.00060 0.00060 2.02671 A15 2.02610 0.00005 0.00000 0.00060 0.00060 2.02671 A16 1.98069 0.00002 0.00000 -0.00038 -0.00038 1.98030 A17 1.98069 0.00002 0.00000 -0.00038 -0.00038 1.98030 A18 1.89130 -0.00003 0.00000 -0.00011 -0.00011 1.89119 A19 1.61619 0.00004 0.00000 -0.00001 -0.00001 1.61618 A20 2.33350 -0.00002 0.00000 0.00001 0.00001 2.33350 A21 2.33350 -0.00002 0.00000 0.00001 0.00001 2.33350 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.04237 0.00001 0.00000 0.00026 0.00026 2.04262 D3 -2.04237 -0.00001 0.00000 -0.00026 -0.00026 -2.04262 D4 2.01523 -0.00003 0.00000 -0.00054 -0.00054 2.01469 D5 -2.22559 -0.00002 0.00000 -0.00028 -0.00028 -2.22587 D6 -0.02714 -0.00004 0.00000 -0.00079 -0.00079 -0.02793 D7 -2.01523 0.00003 0.00000 0.00054 0.00054 -2.01469 D8 0.02714 0.00004 0.00000 0.00079 0.00079 0.02793 D9 2.22559 0.00002 0.00000 0.00028 0.00028 2.22587 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.05700 -0.00000 0.00000 -0.00039 -0.00039 -2.05739 D13 1.08459 -0.00000 0.00000 -0.00039 -0.00039 1.08420 D14 2.05700 0.00000 0.00000 0.00039 0.00039 2.05739 D15 -1.08459 0.00000 0.00000 0.00039 0.00039 -1.08420 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.01523 0.00003 0.00000 0.00054 0.00054 -2.01469 D18 2.01523 -0.00003 0.00000 -0.00054 -0.00054 2.01469 D19 -2.04237 -0.00001 0.00000 -0.00026 -0.00026 -2.04262 D20 2.22559 0.00002 0.00000 0.00028 0.00028 2.22587 D21 -0.02714 -0.00004 0.00000 -0.00079 -0.00079 -0.02793 D22 2.04237 0.00001 0.00000 0.00026 0.00026 2.04262 D23 0.02714 0.00004 0.00000 0.00079 0.00079 0.02793 D24 -2.22559 -0.00002 0.00000 -0.00028 -0.00028 -2.22587 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 2.05700 0.00000 0.00000 0.00039 0.00039 2.05739 D28 -1.08459 0.00000 0.00000 0.00039 0.00039 -1.08420 D29 -2.05700 -0.00000 0.00000 -0.00039 -0.00039 -2.05739 D30 1.08459 -0.00000 0.00000 -0.00039 -0.00039 1.08420 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.075969D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.5346 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0918 -DE/DX = 0.0002 ! ! R4 R(1,11) 1.0918 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.5601 -DE/DX = -0.0003 ! ! R6 R(2,8) 1.0886 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.0886 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5346 -DE/DX = -0.0001 ! ! R9 R(3,6) 1.0918 -DE/DX = 0.0002 ! ! R10 R(3,7) 1.0918 -DE/DX = 0.0002 ! ! R11 R(4,5) 1.1968 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 88.3689 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 116.0871 -DE/DX = 0.0 ! ! A3 A(2,1,11) 116.0871 -DE/DX = 0.0 ! ! A4 A(4,1,10) 113.485 -DE/DX = 0.0 ! ! A5 A(4,1,11) 113.485 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3634 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.6615 -DE/DX = 0.0002 ! ! A8 A(1,2,8) 114.1835 -DE/DX = -0.0001 ! ! A9 A(1,2,9) 114.1835 -DE/DX = -0.0001 ! ! A10 A(3,2,8) 114.1835 -DE/DX = -0.0001 ! ! A11 A(3,2,9) 114.1835 -DE/DX = -0.0001 ! ! A12 A(8,2,9) 108.7157 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 88.3689 -DE/DX = -0.0001 ! ! A14 A(2,3,6) 116.0871 -DE/DX = 0.0 ! ! A15 A(2,3,7) 116.0871 -DE/DX = 0.0 ! ! A16 A(4,3,6) 113.485 -DE/DX = 0.0 ! ! A17 A(4,3,7) 113.485 -DE/DX = 0.0 ! ! A18 A(6,3,7) 108.3634 -DE/DX = 0.0 ! ! A19 A(1,4,3) 92.6008 -DE/DX = 0.0 ! ! A20 A(1,4,5) 133.6996 -DE/DX = 0.0 ! ! A21 A(3,4,5) 133.6996 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 117.0191 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -117.0191 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 115.4643 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -127.5167 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -1.5548 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -115.4643 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 1.5548 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 127.5167 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(10,1,4,3) -117.8575 -DE/DX = 0.0 ! ! D13 D(10,1,4,5) 62.1425 -DE/DX = 0.0 ! ! D14 D(11,1,4,3) 117.8575 -DE/DX = 0.0 ! ! D15 D(11,1,4,5) -62.1425 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) -115.4643 -DE/DX = 0.0 ! ! D18 D(1,2,3,7) 115.4643 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -117.0191 -DE/DX = 0.0 ! ! D20 D(8,2,3,6) 127.5167 -DE/DX = 0.0 ! ! D21 D(8,2,3,7) -1.5548 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 117.0191 -DE/DX = 0.0 ! ! D23 D(9,2,3,6) 1.5548 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) -127.5167 -DE/DX = 0.0 ! ! D25 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D27 D(6,3,4,1) 117.8575 -DE/DX = 0.0 ! ! D28 D(6,3,4,5) -62.1425 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -117.8575 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 62.1425 -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 0.121262D+01 0.308218D+01 0.102810D+02 x -0.866860D+00 -0.220334D+01 -0.734955D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.847943D+00 0.215526D+01 0.718916D+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 0.486570D+02 0.721023D+01 0.802246D+01 aniso 0.153980D+02 0.228175D+01 0.253879D+01 xx 0.536824D+02 0.795490D+01 0.885102D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.387021D+02 0.573506D+01 0.638111D+01 zx -0.216905D+01 -0.321420D+00 -0.357628D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.535866D+02 0.794072D+01 0.883524D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00321425 0.00000000 -0.00664073 6 2.09982925 0.00000000 2.06590790 6 4.19644425 0.00000000 -0.00664073 6 2.09982925 -0.00000000 -2.01018178 8 2.09982925 -0.00000000 -4.27183343 1 5.40178662 -1.67303589 -0.07786754 1 5.40178662 1.67303589 -0.07786754 1 2.09982925 1.67176707 3.26463694 1 2.09982925 -1.67176707 3.26463694 1 -1.20212811 -1.67303589 -0.07786754 1 -1.20212811 1.67303589 -0.07786754 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121262D+01 0.308218D+01 0.102810D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121262D+01 0.308218D+01 0.102810D+02 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 0.486570D+02 0.721023D+01 0.802246D+01 aniso 0.153980D+02 0.228175D+01 0.253879D+01 xx 0.514649D+02 0.762631D+01 0.848542D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.387021D+02 0.573506D+01 0.638111D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.558041D+02 0.826931D+01 0.920085D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H6O1\BESSELMAN\08-Feb -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H6O cyclobutanone C2v\\0,1\C,0.0037015037,0.,-0.001241 3797\C,-0.0045023773,0.,1.5588006728\C,1.555341003,0.,1.5850139989\C,1 .5374400345,0.,0.0505071256\O,2.3929993762,0.,-0.7863818686\H,2.028303 5508,-0.8853324679,2.0146261307\H,2.0283035508,0.8853324679,2.01462613 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was punched. A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 3 minutes 7.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:43:04 2024.