Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513684/Gau-18691.inp" -scrdir="/scratch/webmo-13362/513684/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18692. 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). 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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 11-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C4H8O 2,2-dimethyl oxirane -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 1 B2 2 A1 C 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 4 B5 2 A4 1 D3 0 H 4 B6 2 A5 1 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 1 D6 0 H 8 B9 2 A8 1 D7 0 H 8 B10 2 A9 1 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.50741 B2 1.43822 B3 1.51323 B4 1.11341 B5 1.11388 B6 1.11364 B7 1.51323 B8 1.11388 B9 1.11341 B10 1.11364 B11 1.0864 B12 1.0864 A1 58.45048 A2 119.12964 A3 109.77162 A4 112.26376 A5 109.82184 A6 119.12964 A7 112.26376 A8 109.77162 A9 109.82184 A10 119.54315 A11 119.54315 D1 -100.94159 D2 -102.27094 D3 17.99087 D4 138.39728 D5 100.94159 D6 -17.99087 D7 102.27094 D8 -138.39728 D9 98.80611 D10 -98.80611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 estimate D2E/DX2 ! ! R2 R(1,3) 1.4382 estimate D2E/DX2 ! ! R3 R(1,12) 1.0864 estimate D2E/DX2 ! ! R4 R(1,13) 1.0864 estimate D2E/DX2 ! ! R5 R(2,3) 1.4395 estimate D2E/DX2 ! ! R6 R(2,4) 1.5132 estimate D2E/DX2 ! ! R7 R(2,8) 1.5132 estimate D2E/DX2 ! ! R8 R(4,5) 1.1134 estimate D2E/DX2 ! ! R9 R(4,6) 1.1139 estimate D2E/DX2 ! ! R10 R(4,7) 1.1136 estimate D2E/DX2 ! ! R11 R(8,9) 1.1139 estimate D2E/DX2 ! ! R12 R(8,10) 1.1134 estimate D2E/DX2 ! ! R13 R(8,11) 1.1136 estimate D2E/DX2 ! ! A1 A(2,1,12) 119.5431 estimate D2E/DX2 ! ! A2 A(2,1,13) 119.5431 estimate D2E/DX2 ! ! A3 A(3,1,12) 111.808 estimate D2E/DX2 ! ! A4 A(3,1,13) 111.808 estimate D2E/DX2 ! ! A5 A(12,1,13) 118.5724 estimate D2E/DX2 ! ! A6 A(1,2,4) 119.1296 estimate D2E/DX2 ! ! A7 A(1,2,8) 119.1296 estimate D2E/DX2 ! ! A8 A(3,2,4) 113.3568 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.3568 estimate D2E/DX2 ! ! A10 A(4,2,8) 118.1055 estimate D2E/DX2 ! ! A11 A(2,4,5) 109.7716 estimate D2E/DX2 ! ! A12 A(2,4,6) 112.2638 estimate D2E/DX2 ! ! A13 A(2,4,7) 109.8218 estimate D2E/DX2 ! ! A14 A(5,4,6) 108.103 estimate D2E/DX2 ! ! A15 A(5,4,7) 108.6005 estimate D2E/DX2 ! ! A16 A(6,4,7) 108.1902 estimate D2E/DX2 ! ! A17 A(2,8,9) 112.2638 estimate D2E/DX2 ! ! A18 A(2,8,10) 109.7716 estimate D2E/DX2 ! ! A19 A(2,8,11) 109.8218 estimate D2E/DX2 ! ! A20 A(9,8,10) 108.103 estimate D2E/DX2 ! ! A21 A(9,8,11) 108.1902 estimate D2E/DX2 ! ! A22 A(10,8,11) 108.6005 estimate D2E/DX2 ! ! D1 D(12,1,2,4) -2.1355 estimate D2E/DX2 ! ! D2 D(12,1,2,8) -160.2523 estimate D2E/DX2 ! ! D3 D(13,1,2,4) 160.2523 estimate D2E/DX2 ! ! D4 D(13,1,2,8) 2.1355 estimate D2E/DX2 ! ! D5 D(1,2,4,5) -102.2709 estimate D2E/DX2 ! ! D6 D(1,2,4,6) 17.9909 estimate D2E/DX2 ! ! D7 D(1,2,4,7) 138.3973 estimate D2E/DX2 ! ! D8 D(3,2,4,5) -167.8591 estimate D2E/DX2 ! ! D9 D(3,2,4,6) -47.5973 estimate D2E/DX2 ! ! D10 D(3,2,4,7) 72.8091 estimate D2E/DX2 ! ! D11 D(8,2,4,5) 56.0691 estimate D2E/DX2 ! ! D12 D(8,2,4,6) 176.3309 estimate D2E/DX2 ! ! D13 D(8,2,4,7) -63.2627 estimate D2E/DX2 ! ! D14 D(1,2,8,9) -17.9909 estimate D2E/DX2 ! ! D15 D(1,2,8,10) 102.2709 estimate D2E/DX2 ! ! D16 D(1,2,8,11) -138.3973 estimate D2E/DX2 ! ! D17 D(3,2,8,9) 47.5973 estimate D2E/DX2 ! ! D18 D(3,2,8,10) 167.8591 estimate D2E/DX2 ! ! D19 D(3,2,8,11) -72.8091 estimate D2E/DX2 ! ! D20 D(4,2,8,9) -176.3309 estimate D2E/DX2 ! ! D21 D(4,2,8,10) -56.0691 estimate D2E/DX2 ! ! D22 D(4,2,8,11) 63.2627 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= 67 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 1.507413 3 8 0 1.225634 0.000000 0.752528 4 6 0 -0.250895 -1.297805 2.244033 5 1 0 -1.297984 -1.320060 2.621895 6 1 0 -0.098852 -2.188764 1.593034 7 1 0 0.441838 -1.379291 3.112180 8 6 0 -0.250895 1.297805 2.244033 9 1 0 -0.098852 2.188764 1.593034 10 1 0 -1.297984 1.320060 2.621895 11 1 0 0.441838 1.379291 3.112180 12 1 0 -0.144694 -0.934011 -0.535681 13 1 0 -0.144694 0.934011 -0.535681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507413 0.000000 3 O 1.438220 1.439455 0.000000 4 C 2.604406 1.513227 2.467595 0.000000 5 H 3.209619 2.160877 3.406720 1.113405 0.000000 6 H 2.708915 2.192668 2.692843 1.113878 1.803086 7 H 3.432686 2.161699 2.843368 1.113642 1.808554 8 C 2.604406 1.513227 2.467595 2.595611 2.844713 9 H 2.708915 2.192668 2.692843 3.550082 3.848158 10 H 3.209619 2.160877 3.406720 2.844713 2.640120 11 H 3.432686 2.161699 2.843368 2.898345 3.248669 12 H 1.086401 2.251122 2.099919 2.805430 3.383696 13 H 1.086401 2.251122 2.099919 3.566384 4.047370 6 7 8 9 10 6 H 0.000000 7 H 1.804272 0.000000 8 C 3.550082 2.898345 0.000000 9 H 4.377528 3.915503 1.113878 0.000000 10 H 3.848158 3.248669 1.113405 1.803086 0.000000 11 H 3.915503 2.758581 1.113642 1.804272 1.808554 12 H 2.471424 3.721450 3.566384 3.779584 4.047370 13 H 3.779584 4.359160 2.805430 2.471424 3.383696 11 12 13 11 H 0.000000 12 H 4.359160 0.000000 13 H 3.721450 1.868021 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556702 -1.278166 0.000000 2 6 0 -0.070690 0.148749 -0.000000 3 8 0 0.846108 -0.960987 -0.000000 4 6 0 -0.070690 0.926925 1.297805 5 1 0 -0.940035 1.622205 1.320060 6 1 0 -0.136658 0.261669 2.188764 7 1 0 0.864953 1.525365 1.379291 8 6 0 -0.070690 0.926925 -1.297805 9 1 0 -0.136658 0.261669 -2.188764 10 1 0 -0.940035 1.622205 -1.320060 11 1 0 0.864953 1.525365 -1.379291 12 1 0 -0.866381 -1.738590 0.934011 13 1 0 -0.866381 -1.738590 -0.934011 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3914908 5.5256386 3.8649334 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.5277822194 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.52D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.425652267 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14155 -10.24754 -10.23019 -10.18788 -10.18787 Alpha occ. eigenvalues -- -1.05558 -0.76160 -0.69569 -0.65048 -0.55624 Alpha occ. eigenvalues -- -0.48598 -0.46337 -0.43838 -0.40469 -0.39245 Alpha occ. eigenvalues -- -0.38314 -0.36261 -0.35324 -0.28341 -0.25504 Alpha virt. eigenvalues -- 0.08798 0.09745 0.11738 0.14103 0.14273 Alpha virt. eigenvalues -- 0.15454 0.15952 0.18341 0.18882 0.20586 Alpha virt. eigenvalues -- 0.21799 0.28409 0.31725 0.48405 0.52134 Alpha virt. eigenvalues -- 0.52334 0.53332 0.57014 0.58645 0.62734 Alpha virt. eigenvalues -- 0.69004 0.70648 0.72640 0.77711 0.78232 Alpha virt. eigenvalues -- 0.82825 0.86196 0.88126 0.89571 0.90608 Alpha virt. eigenvalues -- 0.92030 0.93716 0.95230 0.97265 0.99613 Alpha virt. eigenvalues -- 1.04514 1.11132 1.21544 1.40734 1.41076 Alpha virt. eigenvalues -- 1.44497 1.48612 1.59005 1.64261 1.76775 Alpha virt. eigenvalues -- 1.77263 1.85760 1.86496 1.97862 1.99244 Alpha virt. eigenvalues -- 2.04130 2.13865 2.14959 2.19454 2.21150 Alpha virt. eigenvalues -- 2.22331 2.28285 2.30011 2.37152 2.37788 Alpha virt. eigenvalues -- 2.48348 2.57075 2.69782 2.78088 2.87180 Alpha virt. eigenvalues -- 2.95106 3.80458 4.14110 4.26689 4.26960 Alpha virt. eigenvalues -- 4.55819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980149 0.342116 0.153912 -0.032585 -0.002600 -0.004387 2 C 0.342116 4.612591 0.140901 0.385439 -0.028083 -0.023138 3 O 0.153912 0.140901 8.311468 -0.038681 0.003514 0.000893 4 C -0.032585 0.385439 -0.038681 5.148701 0.348976 0.364272 5 H -0.002600 -0.028083 0.003514 0.348976 0.589205 -0.026075 6 H -0.004387 -0.023138 0.000893 0.364272 -0.026075 0.553726 7 H 0.004959 -0.030808 -0.002512 0.362939 -0.030131 -0.028021 8 C -0.032585 0.385439 -0.038681 -0.073887 0.001181 0.004433 9 H -0.004387 -0.023138 0.000893 0.004433 -0.000051 -0.000148 10 H -0.002600 -0.028083 0.003514 0.001181 0.001015 -0.000051 11 H 0.004959 -0.030808 -0.002512 -0.002966 -0.000035 -0.000099 12 H 0.360183 -0.014915 -0.032475 -0.002575 -0.000205 0.003025 13 H 0.360183 -0.014915 -0.032475 0.001854 0.000177 0.000101 7 8 9 10 11 12 1 C 0.004959 -0.032585 -0.004387 -0.002600 0.004959 0.360183 2 C -0.030808 0.385439 -0.023138 -0.028083 -0.030808 -0.014915 3 O -0.002512 -0.038681 0.000893 0.003514 -0.002512 -0.032475 4 C 0.362939 -0.073887 0.004433 0.001181 -0.002966 -0.002575 5 H -0.030131 0.001181 -0.000051 0.001015 -0.000035 -0.000205 6 H -0.028021 0.004433 -0.000148 -0.000051 -0.000099 0.003025 7 H 0.567939 -0.002966 -0.000099 -0.000035 0.003596 0.000024 8 C -0.002966 5.148701 0.364272 0.348976 0.362939 0.001854 9 H -0.000099 0.364272 0.553726 -0.026075 -0.028021 0.000101 10 H -0.000035 0.348976 -0.026075 0.589205 -0.030131 0.000177 11 H 0.003596 0.362939 -0.028021 -0.030131 0.567939 -0.000145 12 H 0.000024 0.001854 0.000101 0.000177 -0.000145 0.583736 13 H -0.000145 -0.002575 0.003025 -0.000205 0.000024 -0.045884 13 1 C 0.360183 2 C -0.014915 3 O -0.032475 4 C 0.001854 5 H 0.000177 6 H 0.000101 7 H -0.000145 8 C -0.002575 9 H 0.003025 10 H -0.000205 11 H 0.000024 12 H -0.045884 13 H 0.583736 Mulliken charges: 1 1 C -0.127316 2 C 0.327402 3 O -0.467760 4 C -0.467100 5 H 0.143112 6 H 0.155468 7 H 0.155259 8 C -0.467100 9 H 0.155468 10 H 0.143112 11 H 0.155259 12 H 0.147099 13 H 0.147099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.166881 2 C 0.327402 3 O -0.467760 4 C -0.013261 8 C -0.013261 Electronic spatial extent (au): = 409.3174 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6433 Y= 0.8494 Z= 0.0000 Tot= 1.8498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1275 YY= -30.8395 ZZ= -30.0887 XY= 2.6098 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7756 YY= 0.5124 ZZ= 1.2632 XY= 2.6098 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5329 YYY= -5.3664 ZZZ= 0.0000 XYY= -1.9123 XXY= 1.6239 XXZ= -0.0000 XZZ= 0.3241 YZZ= -3.3842 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.8111 YYYY= -234.7980 ZZZZ= -215.0271 XXXY= 0.4798 XXXZ= -0.0000 YYYX= 2.0147 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.3749 XXZZ= -50.9779 YYZZ= -75.1201 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.7340 N-N= 1.845277822194D+02 E-N=-9.096163444689D+02 KE= 2.301052994370D+02 Symmetry A' KE= 1.821711893276D+02 Symmetry A" KE= 4.793411010933D+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 0.011851054 0.000000000 0.020336610 2 6 0.006390717 -0.000000000 -0.024060509 3 8 0.003222737 0.000000000 0.002774701 4 6 -0.005920462 -0.006422629 0.006712608 5 1 0.010118864 -0.001668921 -0.001641663 6 1 -0.000433682 0.011437517 0.006330278 7 1 -0.007577031 0.000129209 -0.007489830 8 6 -0.005920462 0.006422629 0.006712608 9 1 -0.000433682 -0.011437517 0.006330278 10 1 0.010118864 0.001668921 -0.001641663 11 1 -0.007577031 -0.000129209 -0.007489830 12 1 -0.006919943 0.000731802 -0.003436794 13 1 -0.006919943 -0.000731802 -0.003436794 ------------------------------------------------------------------- Cartesian Forces: Max 0.024060509 RMS 0.007745961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014081044 RMS 0.004669709 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00591 0.00591 0.01884 0.02847 0.03820 Eigenvalues --- 0.05614 0.05614 0.05867 0.05867 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16279 0.17608 0.22086 Eigenvalues --- 0.26639 0.31028 0.31028 0.32193 0.32193 Eigenvalues --- 0.32217 0.32217 0.32242 0.32242 0.33150 Eigenvalues --- 0.35232 0.35232 0.39266 RFO step: Lambda=-6.53347138D-03 EMin= 5.90981737D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03789608 RMS(Int)= 0.00226972 Iteration 2 RMS(Cart)= 0.00194645 RMS(Int)= 0.00136675 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00136674 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136674 ClnCor: largest displacement from symmetrization is 2.22D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84860 -0.01408 0.00000 -0.05708 -0.05685 2.79175 R2 2.71784 0.00001 0.00000 0.01090 0.01090 2.72874 R3 2.05300 0.00199 0.00000 0.00554 0.00554 2.05854 R4 2.05300 0.00199 0.00000 0.00554 0.00554 2.05854 R5 2.72018 0.00192 0.00000 0.00512 0.00489 2.72507 R6 2.85958 -0.00044 0.00000 -0.00140 -0.00140 2.85818 R7 2.85958 -0.00044 0.00000 -0.00140 -0.00140 2.85818 R8 2.10403 -0.01004 0.00000 -0.03052 -0.03052 2.07351 R9 2.10492 -0.01291 0.00000 -0.03930 -0.03930 2.06563 R10 2.10448 -0.01056 0.00000 -0.03213 -0.03213 2.07235 R11 2.10492 -0.01291 0.00000 -0.03930 -0.03930 2.06563 R12 2.10403 -0.01004 0.00000 -0.03052 -0.03052 2.07351 R13 2.10448 -0.01056 0.00000 -0.03213 -0.03213 2.07235 A1 2.08642 0.00085 0.00000 -0.01512 -0.02045 2.06597 A2 2.08642 0.00085 0.00000 -0.01512 -0.02045 2.06597 A3 1.95142 0.00259 0.00000 0.06704 0.06593 2.01735 A4 1.95142 0.00259 0.00000 0.06704 0.06593 2.01735 A5 2.06948 -0.00405 0.00000 -0.02276 -0.02931 2.04017 A6 2.07920 0.00156 0.00000 0.00444 0.00405 2.08326 A7 2.07920 0.00156 0.00000 0.00444 0.00405 2.08326 A8 1.97845 0.00092 0.00000 0.01476 0.01481 1.99326 A9 1.97845 0.00092 0.00000 0.01476 0.01481 1.99326 A10 2.06133 -0.00389 0.00000 -0.02331 -0.02341 2.03792 A11 1.91588 0.00410 0.00000 0.02758 0.02758 1.94345 A12 1.95937 -0.00371 0.00000 -0.02337 -0.02331 1.93606 A13 1.91675 0.00142 0.00000 0.00660 0.00649 1.92324 A14 1.88675 0.00015 0.00000 0.00436 0.00452 1.89127 A15 1.89544 -0.00247 0.00000 -0.01265 -0.01282 1.88262 A16 1.88828 0.00044 0.00000 -0.00292 -0.00297 1.88531 A17 1.95937 -0.00371 0.00000 -0.02337 -0.02331 1.93606 A18 1.91588 0.00410 0.00000 0.02758 0.02758 1.94345 A19 1.91675 0.00142 0.00000 0.00660 0.00649 1.92324 A20 1.88675 0.00015 0.00000 0.00436 0.00452 1.89127 A21 1.88828 0.00044 0.00000 -0.00292 -0.00297 1.88531 A22 1.89544 -0.00247 0.00000 -0.01265 -0.01282 1.88262 D1 -0.03727 0.00311 0.00000 0.07562 0.07449 0.03722 D2 -2.79693 0.00621 0.00000 0.12232 0.12160 -2.67533 D3 2.79693 -0.00621 0.00000 -0.12232 -0.12160 2.67533 D4 0.03727 -0.00311 0.00000 -0.07562 -0.07449 -0.03722 D5 -1.78496 0.00202 0.00000 0.03492 0.03497 -1.74999 D6 0.31400 0.00258 0.00000 0.04397 0.04388 0.35788 D7 2.41549 0.00166 0.00000 0.02942 0.02935 2.44484 D8 -2.92969 -0.00183 0.00000 0.00933 0.00935 -2.92034 D9 -0.83073 -0.00127 0.00000 0.01838 0.01826 -0.81247 D10 1.27076 -0.00219 0.00000 0.00383 0.00373 1.27449 D11 0.97859 0.00014 0.00000 -0.00532 -0.00513 0.97346 D12 3.07755 0.00070 0.00000 0.00373 0.00377 3.08133 D13 -1.10414 -0.00022 0.00000 -0.01082 -0.01075 -1.11489 D14 -0.31400 -0.00258 0.00000 -0.04397 -0.04388 -0.35788 D15 1.78496 -0.00202 0.00000 -0.03492 -0.03497 1.74999 D16 -2.41549 -0.00166 0.00000 -0.02942 -0.02935 -2.44484 D17 0.83073 0.00127 0.00000 -0.01838 -0.01826 0.81247 D18 2.92969 0.00183 0.00000 -0.00933 -0.00935 2.92034 D19 -1.27076 0.00219 0.00000 -0.00383 -0.00373 -1.27449 D20 -3.07755 -0.00070 0.00000 -0.00373 -0.00377 -3.08133 D21 -0.97859 -0.00014 0.00000 0.00532 0.00513 -0.97346 D22 1.10414 0.00022 0.00000 0.01082 0.01075 1.11489 Item Value Threshold Converged? Maximum Force 0.014081 0.000450 NO RMS Force 0.004670 0.000300 NO Maximum Displacement 0.114404 0.001800 NO RMS Displacement 0.038460 0.001200 NO Predicted change in Energy=-3.476528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033083 -0.000000 0.017378 2 6 0 0.031841 0.000000 1.494710 3 8 0 1.272083 -0.000000 0.758986 4 6 0 -0.249399 -1.287977 2.236080 5 1 0 -1.287333 -1.326845 2.589842 6 1 0 -0.071680 -2.154740 1.594232 7 1 0 0.407373 -1.372778 3.110195 8 6 0 -0.249399 1.287977 2.236080 9 1 0 -0.071680 2.154740 1.594232 10 1 0 -1.287333 1.326845 2.589842 11 1 0 0.407373 1.372778 3.110195 12 1 0 -0.205234 -0.928276 -0.500454 13 1 0 -0.205234 0.928276 -0.500454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477332 0.000000 3 O 1.443988 1.442043 0.000000 4 C 2.580952 1.512485 2.481047 0.000000 5 H 3.181445 2.167961 3.415137 1.097254 0.000000 6 H 2.672143 2.159520 2.673245 1.093083 1.776080 7 H 3.404427 2.152983 2.856646 1.096639 1.773388 8 C 2.580952 1.512485 2.481047 2.575954 2.835445 9 H 2.672143 2.159520 2.673245 3.506544 3.819750 10 H 3.181445 2.167961 3.415137 2.835445 2.653691 11 H 3.404427 2.152983 2.856646 2.876637 3.229669 12 H 1.089331 2.213274 2.151826 2.760426 3.298444 13 H 1.089331 2.213274 2.151826 3.521696 3.975732 6 7 8 9 10 6 H 0.000000 7 H 1.771751 0.000000 8 C 3.506544 2.876637 0.000000 9 H 4.309480 3.869240 1.093083 0.000000 10 H 3.819750 3.229669 1.097254 1.776080 0.000000 11 H 3.869240 2.745555 1.096639 1.771751 1.773388 12 H 2.431000 3.689127 3.521696 3.729683 3.975732 13 H 3.729683 4.325150 2.760426 2.431000 3.298444 11 12 13 11 H 0.000000 12 H 4.325150 0.000000 13 H 3.689127 1.856552 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578553 -1.247658 -0.000000 2 6 0 -0.055722 0.134065 0.000000 3 8 0 0.842932 -0.993724 -0.000000 4 6 0 -0.055722 0.926987 1.287977 5 1 0 -0.900700 1.625893 1.326845 6 1 0 -0.117214 0.263835 2.154740 7 1 0 0.868388 1.511322 1.372778 8 6 0 -0.055722 0.926987 -1.287977 9 1 0 -0.117214 0.263835 -2.154740 10 1 0 -0.900700 1.625893 -1.326845 11 1 0 0.868388 1.511322 -1.372778 12 1 0 -0.985045 -1.647295 0.928276 13 1 0 -0.985045 -1.647295 -0.928276 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4271228 5.5383795 3.9137384 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2792421666 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.29D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999917 -0.000000 -0.000000 0.012847 Ang= 1.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.428631858 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139785 0.000000000 0.009945775 2 6 -0.000316313 0.000000000 -0.003751954 3 8 -0.004426490 -0.000000000 -0.004071053 4 6 -0.000100426 -0.000509102 0.002146315 5 1 0.000329995 0.000458931 -0.000378559 6 1 0.000664146 -0.000469785 -0.000253968 7 1 -0.000289961 -0.000113937 0.000439841 8 6 -0.000100426 0.000509102 0.002146315 9 1 0.000664146 0.000469785 -0.000253968 10 1 0.000329995 -0.000458931 -0.000378559 11 1 -0.000289961 0.000113937 0.000439841 12 1 0.001197755 0.000940004 -0.003015013 13 1 0.001197755 -0.000940004 -0.003015013 ------------------------------------------------------------------- Cartesian Forces: Max 0.009945775 RMS 0.002184387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004509656 RMS 0.001284952 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.98D-03 DEPred=-3.48D-03 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2059D-01 Trust test= 8.57D-01 RLast= 2.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.00591 0.01999 0.02966 0.05163 Eigenvalues --- 0.05635 0.05639 0.05771 0.05813 0.14288 Eigenvalues --- 0.15885 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16983 0.17457 0.21672 Eigenvalues --- 0.26798 0.29493 0.31028 0.31298 0.32193 Eigenvalues --- 0.32212 0.32217 0.32242 0.32272 0.34135 Eigenvalues --- 0.35213 0.35232 0.39528 RFO step: Lambda=-6.37947914D-04 EMin= 5.85215381D-03 Quartic linear search produced a step of -0.09067. Iteration 1 RMS(Cart)= 0.02152603 RMS(Int)= 0.00031325 Iteration 2 RMS(Cart)= 0.00036442 RMS(Int)= 0.00005887 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005887 ClnCor: largest displacement from symmetrization is 5.71D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79175 -0.00150 0.00515 -0.01165 -0.00648 2.78527 R2 2.72874 -0.00451 -0.00099 -0.01107 -0.01200 2.71675 R3 2.05854 0.00037 -0.00050 0.00201 0.00151 2.06004 R4 2.05854 0.00037 -0.00050 0.00201 0.00151 2.06004 R5 2.72507 0.00032 -0.00044 0.00164 0.00111 2.72618 R6 2.85818 0.00139 0.00013 0.00379 0.00392 2.86210 R7 2.85818 0.00139 0.00013 0.00379 0.00392 2.86210 R8 2.07351 -0.00045 0.00277 -0.00708 -0.00432 2.06919 R9 2.06563 0.00063 0.00356 -0.00571 -0.00214 2.06348 R10 2.07235 0.00019 0.00291 -0.00559 -0.00268 2.06967 R11 2.06563 0.00063 0.00356 -0.00571 -0.00214 2.06348 R12 2.07351 -0.00045 0.00277 -0.00708 -0.00432 2.06919 R13 2.07235 0.00019 0.00291 -0.00559 -0.00268 2.06967 A1 2.06597 0.00312 0.00185 0.02225 0.02401 2.08998 A2 2.06597 0.00312 0.00185 0.02225 0.02401 2.08998 A3 2.01735 -0.00047 -0.00598 -0.00513 -0.01131 2.00604 A4 2.01735 -0.00047 -0.00598 -0.00513 -0.01131 2.00604 A5 2.04017 -0.00421 0.00266 -0.02675 -0.02428 2.01589 A6 2.08326 0.00131 -0.00037 0.00793 0.00759 2.09085 A7 2.08326 0.00131 -0.00037 0.00793 0.00759 2.09085 A8 1.99326 0.00104 -0.00134 0.00111 -0.00026 1.99299 A9 1.99326 0.00104 -0.00134 0.00111 -0.00026 1.99299 A10 2.03792 -0.00235 0.00212 -0.01196 -0.00991 2.02801 A11 1.94345 -0.00081 -0.00250 0.00042 -0.00208 1.94138 A12 1.93606 -0.00001 0.00211 -0.00406 -0.00195 1.93411 A13 1.92324 0.00056 -0.00059 0.00428 0.00370 1.92694 A14 1.89127 0.00047 -0.00041 0.00384 0.00342 1.89469 A15 1.88262 -0.00001 0.00116 -0.00346 -0.00228 1.88033 A16 1.88531 -0.00020 0.00027 -0.00106 -0.00079 1.88452 A17 1.93606 -0.00001 0.00211 -0.00406 -0.00195 1.93411 A18 1.94345 -0.00081 -0.00250 0.00042 -0.00208 1.94138 A19 1.92324 0.00056 -0.00059 0.00428 0.00370 1.92694 A20 1.89127 0.00047 -0.00041 0.00384 0.00342 1.89469 A21 1.88531 -0.00020 0.00027 -0.00106 -0.00079 1.88452 A22 1.88262 -0.00001 0.00116 -0.00346 -0.00228 1.88033 D1 0.03722 -0.00147 -0.00675 -0.01123 -0.01787 0.01936 D2 -2.67533 -0.00159 -0.01103 -0.01836 -0.02941 -2.70474 D3 2.67533 0.00159 0.01103 0.01836 0.02941 2.70474 D4 -0.03722 0.00147 0.00675 0.01123 0.01787 -0.01936 D5 -1.74999 -0.00056 -0.00317 0.02900 0.02583 -1.72416 D6 0.35788 -0.00051 -0.00398 0.03139 0.02743 0.38531 D7 2.44484 -0.00040 -0.00266 0.03024 0.02760 2.47244 D8 -2.92034 0.00058 -0.00085 0.02943 0.02859 -2.89175 D9 -0.81247 0.00063 -0.00166 0.03182 0.03019 -0.78228 D10 1.27449 0.00074 -0.00034 0.03067 0.03035 1.30485 D11 0.97346 0.00041 0.00047 0.04058 0.04101 1.01447 D12 3.08133 0.00046 -0.00034 0.04298 0.04261 3.12394 D13 -1.11489 0.00057 0.00097 0.04183 0.04278 -1.07212 D14 -0.35788 0.00051 0.00398 -0.03139 -0.02743 -0.38531 D15 1.74999 0.00056 0.00317 -0.02900 -0.02583 1.72416 D16 -2.44484 0.00040 0.00266 -0.03024 -0.02760 -2.47244 D17 0.81247 -0.00063 0.00166 -0.03182 -0.03019 0.78228 D18 2.92034 -0.00058 0.00085 -0.02943 -0.02859 2.89175 D19 -1.27449 -0.00074 0.00034 -0.03067 -0.03035 -1.30485 D20 -3.08133 -0.00046 0.00034 -0.04298 -0.04261 -3.12394 D21 -0.97346 -0.00041 -0.00047 -0.04058 -0.04101 -1.01447 D22 1.11489 -0.00057 -0.00097 -0.04183 -0.04278 1.07212 Item Value Threshold Converged? Maximum Force 0.004510 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.056376 0.001800 NO RMS Displacement 0.021503 0.001200 NO Predicted change in Energy=-3.573670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013075 -0.000000 0.015296 2 6 0 0.021697 0.000000 1.489174 3 8 0 1.254622 -0.000000 0.740118 4 6 0 -0.246269 -1.285793 2.243373 5 1 0 -1.286329 -1.337621 2.581824 6 1 0 -0.041847 -2.154533 1.614203 7 1 0 0.396091 -1.350540 3.128071 8 6 0 -0.246269 1.285793 2.243373 9 1 0 -0.041847 2.154533 1.614203 10 1 0 -1.286329 1.337621 2.581824 11 1 0 0.396091 1.350540 3.128071 12 1 0 -0.204113 -0.921961 -0.524332 13 1 0 -0.204113 0.921961 -0.524332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473904 0.000000 3 O 1.437640 1.442633 0.000000 4 C 2.585508 1.514558 2.483086 0.000000 5 H 3.172499 2.166575 3.411385 1.094971 0.000000 6 H 2.683567 2.159093 2.662118 1.091949 1.775492 7 H 3.414678 2.156412 2.874605 1.095221 1.768923 8 C 2.585508 1.514558 2.483086 2.571586 2.842283 9 H 2.683567 2.159093 2.662118 3.503354 3.831470 10 H 3.172499 2.166575 3.411385 2.842283 2.675241 11 H 3.414678 2.156412 2.874605 2.854044 3.217938 12 H 1.090128 2.226029 2.139335 2.791834 3.315444 13 H 1.090128 2.226029 2.139335 3.540641 3.990627 6 7 8 9 10 6 H 0.000000 7 H 1.769178 0.000000 8 C 3.503354 2.854044 0.000000 9 H 4.309067 3.843062 1.091949 0.000000 10 H 3.831470 3.217938 1.094971 1.775492 0.000000 11 H 3.843062 2.701079 1.095221 1.769178 1.768923 12 H 2.473640 3.726120 3.540641 3.750263 3.990627 13 H 3.750263 4.343334 2.791834 2.473640 3.315444 11 12 13 11 H 0.000000 12 H 4.343334 0.000000 13 H 3.726120 1.843922 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565027 -1.254634 0.000000 2 6 0 -0.063455 0.131302 -0.000000 3 8 0 0.847539 -0.987304 0.000000 4 6 0 -0.063455 0.931690 1.285793 5 1 0 -0.930183 1.598817 1.337621 6 1 0 -0.081474 0.270389 2.154533 7 1 0 0.838027 1.550275 1.350540 8 6 0 -0.063455 0.931690 -1.285793 9 1 0 -0.081474 0.270389 -2.154533 10 1 0 -0.930183 1.598817 -1.337621 11 1 0 0.838027 1.550275 -1.350540 12 1 0 -0.950346 -1.690406 0.921961 13 1 0 -0.950346 -1.690406 -0.921961 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4638832 5.5141261 3.9016628 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2989188185 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.30D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.000000 0.000000 -0.006940 Ang= -0.80 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.429007540 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002325614 0.000000000 0.002064106 2 6 0.000681031 -0.000000000 0.000209425 3 8 -0.001274367 0.000000000 -0.000766576 4 6 0.000074338 0.000404739 -0.000075941 5 1 -0.001165588 0.000168074 -0.000033899 6 1 0.000397943 -0.001124530 -0.000739898 7 1 0.000589500 0.000336591 0.000815120 8 6 0.000074338 -0.000404739 -0.000075941 9 1 0.000397943 0.001124530 -0.000739898 10 1 -0.001165588 -0.000168074 -0.000033899 11 1 0.000589500 -0.000336591 0.000815120 12 1 -0.000762332 0.000155930 -0.000718860 13 1 -0.000762332 -0.000155930 -0.000718860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325614 RMS 0.000783650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001395486 RMS 0.000482416 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7680D-01 Trust test= 1.05D+00 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.00591 0.02038 0.02935 0.05638 Eigenvalues --- 0.05652 0.05734 0.05761 0.05942 0.13554 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16375 0.16621 0.17326 0.21764 Eigenvalues --- 0.26912 0.30620 0.31028 0.31422 0.32193 Eigenvalues --- 0.32217 0.32219 0.32242 0.32288 0.34516 Eigenvalues --- 0.35232 0.35442 0.39238 RFO step: Lambda=-1.31686056D-04 EMin= 4.65207775D-03 Quartic linear search produced a step of 0.08981. Iteration 1 RMS(Cart)= 0.01713008 RMS(Int)= 0.00018612 Iteration 2 RMS(Cart)= 0.00019212 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001796 ClnCor: largest displacement from symmetrization is 2.20D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78527 -0.00029 -0.00058 -0.00282 -0.00340 2.78187 R2 2.71675 -0.00084 -0.00108 -0.00416 -0.00523 2.71151 R3 2.06004 0.00038 0.00014 0.00143 0.00156 2.06161 R4 2.06004 0.00038 0.00014 0.00143 0.00156 2.06161 R5 2.72618 -0.00020 0.00010 0.00049 0.00058 2.72676 R6 2.86210 0.00018 0.00035 0.00105 0.00140 2.86350 R7 2.86210 0.00018 0.00035 0.00105 0.00140 2.86350 R8 2.06919 0.00109 -0.00039 0.00267 0.00228 2.07148 R9 2.06348 0.00140 -0.00019 0.00379 0.00360 2.06709 R10 2.06967 0.00098 -0.00024 0.00247 0.00223 2.07189 R11 2.06348 0.00140 -0.00019 0.00379 0.00360 2.06709 R12 2.06919 0.00109 -0.00039 0.00267 0.00228 2.07148 R13 2.06967 0.00098 -0.00024 0.00247 0.00223 2.07189 A1 2.08998 0.00033 0.00216 0.00176 0.00386 2.09384 A2 2.08998 0.00033 0.00216 0.00176 0.00386 2.09384 A3 2.00604 0.00038 -0.00102 0.00757 0.00652 2.01256 A4 2.00604 0.00038 -0.00102 0.00757 0.00652 2.01256 A5 2.01589 -0.00088 -0.00218 -0.01007 -0.01233 2.00355 A6 2.09085 0.00013 0.00068 0.00011 0.00079 2.09164 A7 2.09085 0.00013 0.00068 0.00011 0.00079 2.09164 A8 1.99299 0.00020 -0.00002 0.00292 0.00289 1.99588 A9 1.99299 0.00020 -0.00002 0.00292 0.00289 1.99588 A10 2.02801 -0.00029 -0.00089 -0.00227 -0.00317 2.02484 A11 1.94138 -0.00048 -0.00019 -0.00333 -0.00352 1.93786 A12 1.93411 0.00021 -0.00018 0.00116 0.00099 1.93510 A13 1.92694 -0.00042 0.00033 -0.00240 -0.00207 1.92488 A14 1.89469 0.00015 0.00031 0.00154 0.00185 1.89654 A15 1.88033 0.00040 -0.00021 0.00161 0.00140 1.88173 A16 1.88452 0.00017 -0.00007 0.00162 0.00155 1.88607 A17 1.93411 0.00021 -0.00018 0.00116 0.00099 1.93510 A18 1.94138 -0.00048 -0.00019 -0.00333 -0.00352 1.93786 A19 1.92694 -0.00042 0.00033 -0.00240 -0.00207 1.92488 A20 1.89469 0.00015 0.00031 0.00154 0.00185 1.89654 A21 1.88452 0.00017 -0.00007 0.00162 0.00155 1.88607 A22 1.88033 0.00040 -0.00021 0.00161 0.00140 1.88173 D1 0.01936 0.00031 -0.00160 0.00630 0.00470 0.02406 D2 -2.70474 0.00045 -0.00264 0.01237 0.00972 -2.69502 D3 2.70474 -0.00045 0.00264 -0.01237 -0.00972 2.69502 D4 -0.01936 -0.00031 0.00160 -0.00630 -0.00470 -0.02406 D5 -1.72416 0.00005 0.00232 0.02750 0.02982 -1.69434 D6 0.38531 0.00006 0.00246 0.02800 0.03046 0.41577 D7 2.47244 0.00013 0.00248 0.02922 0.03169 2.50413 D8 -2.89175 0.00022 0.00257 0.02767 0.03024 -2.86151 D9 -0.78228 0.00023 0.00271 0.02817 0.03088 -0.75140 D10 1.30485 0.00031 0.00273 0.02938 0.03211 1.33696 D11 1.01447 0.00001 0.00368 0.02218 0.02586 1.04033 D12 3.12394 0.00002 0.00383 0.02268 0.02650 -3.13275 D13 -1.07212 0.00010 0.00384 0.02389 0.02773 -1.04439 D14 -0.38531 -0.00006 -0.00246 -0.02800 -0.03046 -0.41577 D15 1.72416 -0.00005 -0.00232 -0.02750 -0.02982 1.69434 D16 -2.47244 -0.00013 -0.00248 -0.02922 -0.03169 -2.50413 D17 0.78228 -0.00023 -0.00271 -0.02817 -0.03088 0.75140 D18 2.89175 -0.00022 -0.00257 -0.02767 -0.03024 2.86151 D19 -1.30485 -0.00031 -0.00273 -0.02938 -0.03211 -1.33696 D20 -3.12394 -0.00002 -0.00383 -0.02268 -0.02650 3.13275 D21 -1.01447 -0.00001 -0.00368 -0.02218 -0.02586 -1.04033 D22 1.07212 -0.00010 -0.00384 -0.02389 -0.02773 1.04439 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.052732 0.001800 NO RMS Displacement 0.017139 0.001200 NO Predicted change in Energy=-6.875141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006961 -0.000000 0.015605 2 6 0 0.024822 0.000000 1.487602 3 8 0 1.252082 -0.000000 0.728719 4 6 0 -0.241619 -1.285150 2.244916 5 1 0 -1.289020 -1.344538 2.562771 6 1 0 -0.013942 -2.157171 1.625028 7 1 0 0.384862 -1.333813 3.143385 8 6 0 -0.241619 1.285150 2.244916 9 1 0 -0.013942 2.157171 1.625028 10 1 0 -1.289020 1.344538 2.562771 11 1 0 0.384862 1.333813 3.143385 12 1 0 -0.219982 -0.919053 -0.526631 13 1 0 -0.219982 0.919053 -0.526631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472105 0.000000 3 O 1.434871 1.442938 0.000000 4 C 2.585194 1.515297 2.486284 0.000000 5 H 3.158386 2.165630 3.410092 1.096178 0.000000 6 H 2.691480 2.161891 2.656986 1.093855 1.779201 7 H 3.421238 2.156456 2.891667 1.096399 1.771753 8 C 2.585194 1.515297 2.486284 2.570299 2.848392 9 H 2.691480 2.161891 2.656986 3.505092 3.842805 10 H 3.158386 2.165630 3.410092 2.848392 2.689075 11 H 3.421238 2.156456 2.891667 2.838783 3.211317 12 H 1.090955 2.227492 2.141853 2.795706 3.296708 13 H 1.090955 2.227492 2.141853 3.541250 3.976316 6 7 8 9 10 6 H 0.000000 7 H 1.772673 0.000000 8 C 3.505092 2.838783 0.000000 9 H 4.314341 3.827717 1.093855 0.000000 10 H 3.842805 3.211317 1.096178 1.779201 0.000000 11 H 3.827717 2.667626 1.096399 1.772673 1.771753 12 H 2.490989 3.742576 3.541250 3.759686 3.976316 13 H 3.759686 4.348592 2.795706 2.490989 3.296708 11 12 13 11 H 0.000000 12 H 4.348592 0.000000 13 H 3.742576 1.838106 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566551 -1.252272 -0.000000 2 6 0 -0.061173 0.130366 0.000000 3 8 0 0.844667 -0.992810 -0.000000 4 6 0 -0.061173 0.933183 1.285150 5 1 0 -0.943718 1.580636 1.344538 6 1 0 -0.052131 0.272868 2.157171 7 1 0 0.827985 1.572809 1.333813 8 6 0 -0.061173 0.933183 -1.285150 9 1 0 -0.052131 0.272868 -2.157171 10 1 0 -0.943718 1.580636 -1.344538 11 1 0 0.827985 1.572809 -1.333813 12 1 0 -0.960590 -1.688456 0.919053 13 1 0 -0.960590 -1.688456 -0.919053 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4712076 5.5044293 3.8989956 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2639567329 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.31D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000144 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.429094154 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414967 -0.000000000 -0.000502671 2 6 0.000243854 -0.000000000 0.000973228 3 8 -0.000356121 -0.000000000 -0.000273005 4 6 0.000278906 0.000167206 -0.000218481 5 1 -0.000347104 -0.000039395 -0.000088029 6 1 0.000030589 -0.000033321 -0.000062406 7 1 0.000046069 0.000043540 0.000205020 8 6 0.000278906 -0.000167206 -0.000218481 9 1 0.000030589 0.000033321 -0.000062406 10 1 -0.000347104 0.000039395 -0.000088029 11 1 0.000046069 -0.000043540 0.000205020 12 1 -0.000159810 -0.000100009 0.000065121 13 1 -0.000159810 0.000100009 0.000065121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973228 RMS 0.000247186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395908 RMS 0.000125447 Search for a local minimum. Step number 4 out of a maximum of 67 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= -8.66D-05 DEPred=-6.88D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8412D-01 Trust test= 1.26D+00 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00320 0.00591 0.02030 0.02939 0.05602 Eigenvalues --- 0.05667 0.05745 0.05778 0.05876 0.15250 Eigenvalues --- 0.15909 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16505 0.16610 0.17324 0.21709 Eigenvalues --- 0.26854 0.31028 0.31275 0.31687 0.32193 Eigenvalues --- 0.32215 0.32217 0.32242 0.32437 0.34793 Eigenvalues --- 0.35210 0.35232 0.39185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.70291681D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64090 -0.64090 Iteration 1 RMS(Cart)= 0.01065957 RMS(Int)= 0.00007128 Iteration 2 RMS(Cart)= 0.00007406 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 ClnCor: largest displacement from symmetrization is 8.29D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78187 0.00040 -0.00218 0.00292 0.00074 2.78261 R2 2.71151 -0.00009 -0.00335 0.00097 -0.00237 2.70914 R3 2.06161 0.00009 0.00100 -0.00037 0.00063 2.06223 R4 2.06161 0.00009 0.00100 -0.00037 0.00063 2.06223 R5 2.72676 -0.00010 0.00037 -0.00011 0.00026 2.72701 R6 2.86350 -0.00020 0.00090 -0.00128 -0.00039 2.86311 R7 2.86350 -0.00020 0.00090 -0.00128 -0.00039 2.86311 R8 2.07148 0.00031 0.00146 -0.00044 0.00102 2.07250 R9 2.06709 0.00007 0.00231 -0.00200 0.00031 2.06740 R10 2.07189 0.00019 0.00143 -0.00075 0.00067 2.07257 R11 2.06709 0.00007 0.00231 -0.00200 0.00031 2.06740 R12 2.07148 0.00031 0.00146 -0.00044 0.00102 2.07250 R13 2.07189 0.00019 0.00143 -0.00075 0.00067 2.07257 A1 2.09384 -0.00014 0.00247 -0.00226 0.00021 2.09404 A2 2.09384 -0.00014 0.00247 -0.00226 0.00021 2.09404 A3 2.01256 0.00008 0.00418 -0.00189 0.00228 2.01483 A4 2.01256 0.00008 0.00418 -0.00189 0.00228 2.01483 A5 2.00355 0.00016 -0.00790 0.00534 -0.00258 2.00098 A6 2.09164 -0.00005 0.00051 -0.00123 -0.00072 2.09092 A7 2.09164 -0.00005 0.00051 -0.00123 -0.00072 2.09092 A8 1.99588 0.00003 0.00185 0.00015 0.00199 1.99788 A9 1.99588 0.00003 0.00185 0.00015 0.00199 1.99788 A10 2.02484 0.00008 -0.00203 0.00177 -0.00027 2.02457 A11 1.93786 -0.00010 -0.00225 0.00074 -0.00152 1.93635 A12 1.93510 -0.00004 0.00063 -0.00133 -0.00070 1.93440 A13 1.92488 0.00003 -0.00133 0.00219 0.00087 1.92574 A14 1.89654 0.00001 0.00119 -0.00140 -0.00022 1.89632 A15 1.88173 0.00006 0.00090 -0.00017 0.00072 1.88245 A16 1.88607 0.00005 0.00100 -0.00006 0.00094 1.88701 A17 1.93510 -0.00004 0.00063 -0.00133 -0.00070 1.93440 A18 1.93786 -0.00010 -0.00225 0.00074 -0.00152 1.93635 A19 1.92488 0.00003 -0.00133 0.00219 0.00087 1.92574 A20 1.89654 0.00001 0.00119 -0.00140 -0.00022 1.89632 A21 1.88607 0.00005 0.00100 -0.00006 0.00094 1.88701 A22 1.88173 0.00006 0.00090 -0.00017 0.00072 1.88245 D1 0.02406 0.00011 0.00301 -0.00239 0.00062 0.02467 D2 -2.69502 0.00013 0.00623 -0.00100 0.00524 -2.68978 D3 2.69502 -0.00013 -0.00623 0.00100 -0.00524 2.68978 D4 -0.02406 -0.00011 -0.00301 0.00239 -0.00062 -0.02467 D5 -1.69434 0.00008 0.01911 0.00216 0.02127 -1.67307 D6 0.41577 -0.00001 0.01952 -0.00002 0.01950 0.43527 D7 2.50413 0.00004 0.02031 0.00048 0.02079 2.52492 D8 -2.86151 0.00019 0.01938 0.00263 0.02201 -2.83951 D9 -0.75140 0.00011 0.01979 0.00045 0.02024 -0.73117 D10 1.33696 0.00016 0.02058 0.00094 0.02152 1.35848 D11 1.04033 0.00003 0.01658 0.00015 0.01672 1.05705 D12 -3.13275 -0.00006 0.01698 -0.00203 0.01495 -3.11779 D13 -1.04439 -0.00001 0.01777 -0.00153 0.01624 -1.02815 D14 -0.41577 0.00001 -0.01952 0.00002 -0.01950 -0.43527 D15 1.69434 -0.00008 -0.01911 -0.00216 -0.02127 1.67307 D16 -2.50413 -0.00004 -0.02031 -0.00048 -0.02079 -2.52492 D17 0.75140 -0.00011 -0.01979 -0.00045 -0.02024 0.73117 D18 2.86151 -0.00019 -0.01938 -0.00263 -0.02201 2.83951 D19 -1.33696 -0.00016 -0.02058 -0.00094 -0.02152 -1.35848 D20 3.13275 0.00006 -0.01698 0.00203 -0.01495 3.11779 D21 -1.04033 -0.00003 -0.01658 -0.00015 -0.01672 -1.05705 D22 1.04439 0.00001 -0.01777 0.00153 -0.01624 1.02815 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.032871 0.001800 NO RMS Displacement 0.010662 0.001200 NO Predicted change in Energy=-1.360947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002250 -0.000000 0.015823 2 6 0 0.027540 0.000000 1.488101 3 8 0 1.250156 -0.000000 0.721503 4 6 0 -0.238141 -1.284867 2.245751 5 1 0 -1.289923 -1.350588 2.549438 6 1 0 0.003452 -2.156516 1.630330 7 1 0 0.377029 -1.326688 3.152774 8 6 0 -0.238141 1.284867 2.245751 9 1 0 0.003452 2.156516 1.630330 10 1 0 -1.289923 1.350588 2.549438 11 1 0 0.377029 1.326688 3.152774 12 1 0 -0.230161 -0.918575 -0.525576 13 1 0 -0.230161 0.918575 -0.525576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472495 0.000000 3 O 1.433615 1.443074 0.000000 4 C 2.584812 1.515092 2.487819 0.000000 5 H 3.148492 2.164771 3.408436 1.096718 0.000000 6 H 2.693918 2.161335 2.651565 1.094021 1.779634 7 H 3.426517 2.157169 2.904053 1.096756 1.772940 8 C 2.584812 1.515092 2.487819 2.569735 2.853786 9 H 2.693918 2.161335 2.651565 3.504316 3.849332 10 H 3.148492 2.164771 3.408436 2.853786 2.701176 11 H 3.426517 2.157169 2.904053 2.832198 3.211005 12 H 1.091287 2.228247 2.142504 2.795441 3.281073 13 H 1.091287 2.228247 2.142504 3.540547 3.965842 6 7 8 9 10 6 H 0.000000 7 H 1.773699 0.000000 8 C 3.504316 2.832198 0.000000 9 H 4.313031 3.819699 1.094021 0.000000 10 H 3.849332 3.211005 1.096718 1.779634 0.000000 11 H 3.819699 2.653376 1.096756 1.773699 1.772940 12 H 2.496999 3.750399 3.540547 3.762803 3.965842 13 H 3.762803 4.352027 2.795441 2.496999 3.281073 11 12 13 11 H 0.000000 12 H 4.352027 0.000000 13 H 3.750399 1.837149 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569580 -1.250087 -0.000000 2 6 0 -0.058526 0.130878 0.000000 3 8 0 0.841537 -0.997106 -0.000000 4 6 0 -0.058526 0.933760 1.284867 5 1 0 -0.950561 1.568382 1.350588 6 1 0 -0.034192 0.273065 2.156516 7 1 0 0.822129 1.586119 1.326688 8 6 0 -0.058526 0.933760 -1.284867 9 1 0 -0.034192 0.273065 -2.156516 10 1 0 -0.950561 1.568382 -1.350588 11 1 0 0.822129 1.586119 -1.326688 12 1 0 -0.968052 -1.684079 0.918575 13 1 0 -0.968052 -1.684079 -0.918575 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4742644 5.5012718 3.8981193 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2587236663 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.31D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000662 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.429110688 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401063 -0.000000000 -0.000690683 2 6 0.000017205 0.000000000 0.000434905 3 8 0.000146361 -0.000000000 0.000060140 4 6 0.000140989 0.000065216 -0.000127101 5 1 0.000006739 -0.000046472 -0.000027812 6 1 -0.000009550 0.000044316 0.000024945 7 1 -0.000092996 -0.000035024 -0.000011140 8 6 0.000140989 -0.000065216 -0.000127101 9 1 -0.000009550 -0.000044316 0.000024945 10 1 0.000006739 0.000046472 -0.000027812 11 1 -0.000092996 0.000035024 -0.000011140 12 1 0.000073566 -0.000082190 0.000238926 13 1 0.000073566 0.000082190 0.000238926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690683 RMS 0.000168154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328948 RMS 0.000086835 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-05 DEPred=-1.36D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 8.4853D-01 2.4885D-01 Trust test= 1.21D+00 RLast= 8.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00244 0.00591 0.01992 0.02942 0.05588 Eigenvalues --- 0.05679 0.05774 0.05782 0.06025 0.14717 Eigenvalues --- 0.15914 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16551 0.17086 0.17350 0.21662 Eigenvalues --- 0.27738 0.30611 0.31028 0.31412 0.32193 Eigenvalues --- 0.32217 0.32242 0.32250 0.32354 0.35148 Eigenvalues --- 0.35232 0.37017 0.39537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.66259877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73741 -0.94604 0.20863 Iteration 1 RMS(Cart)= 0.00458628 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 9.06D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78261 0.00012 0.00125 -0.00073 0.00052 2.78314 R2 2.70914 0.00021 -0.00066 0.00096 0.00030 2.70944 R3 2.06223 -0.00006 0.00014 -0.00032 -0.00019 2.06205 R4 2.06223 -0.00006 0.00014 -0.00032 -0.00019 2.06205 R5 2.72701 -0.00002 0.00007 -0.00012 -0.00005 2.72696 R6 2.86311 -0.00010 -0.00058 0.00016 -0.00042 2.86269 R7 2.86311 -0.00010 -0.00058 0.00016 -0.00042 2.86269 R8 2.07250 -0.00001 0.00028 -0.00017 0.00010 2.07260 R9 2.06740 -0.00005 -0.00052 0.00051 -0.00001 2.06739 R10 2.07257 -0.00006 0.00003 -0.00016 -0.00013 2.07244 R11 2.06740 -0.00005 -0.00052 0.00051 -0.00001 2.06739 R12 2.07250 -0.00001 0.00028 -0.00017 0.00010 2.07260 R13 2.07257 -0.00006 0.00003 -0.00016 -0.00013 2.07244 A1 2.09404 -0.00018 -0.00065 -0.00057 -0.00122 2.09282 A2 2.09404 -0.00018 -0.00065 -0.00057 -0.00122 2.09282 A3 2.01483 -0.00004 0.00032 -0.00075 -0.00043 2.01440 A4 2.01483 -0.00004 0.00032 -0.00075 -0.00043 2.01440 A5 2.00098 0.00033 0.00067 0.00157 0.00224 2.00322 A6 2.09092 -0.00012 -0.00070 -0.00047 -0.00117 2.08974 A7 2.09092 -0.00012 -0.00070 -0.00047 -0.00117 2.08974 A8 1.99788 -0.00008 0.00087 -0.00051 0.00035 1.99823 A9 1.99788 -0.00008 0.00087 -0.00051 0.00035 1.99823 A10 2.02457 0.00024 0.00046 0.00097 0.00143 2.02600 A11 1.93635 0.00002 -0.00038 0.00017 -0.00022 1.93613 A12 1.93440 -0.00003 -0.00072 0.00034 -0.00038 1.93401 A13 1.92574 0.00010 0.00107 0.00013 0.00120 1.92694 A14 1.89632 -0.00002 -0.00055 0.00005 -0.00050 1.89582 A15 1.88245 -0.00005 0.00024 -0.00049 -0.00025 1.88219 A16 1.88701 -0.00002 0.00037 -0.00022 0.00015 1.88716 A17 1.93440 -0.00003 -0.00072 0.00034 -0.00038 1.93401 A18 1.93635 0.00002 -0.00038 0.00017 -0.00022 1.93613 A19 1.92574 0.00010 0.00107 0.00013 0.00120 1.92694 A20 1.89632 -0.00002 -0.00055 0.00005 -0.00050 1.89582 A21 1.88701 -0.00002 0.00037 -0.00022 0.00015 1.88716 A22 1.88245 -0.00005 0.00024 -0.00049 -0.00025 1.88219 D1 0.02467 0.00002 -0.00053 -0.00056 -0.00108 0.02359 D2 -2.68978 -0.00002 0.00183 -0.00086 0.00097 -2.68881 D3 2.68978 0.00002 -0.00183 0.00086 -0.00097 2.68881 D4 -0.02467 -0.00002 0.00053 0.00056 0.00108 -0.02359 D5 -1.67307 0.00006 0.00947 -0.00006 0.00940 -1.66366 D6 0.43527 0.00002 0.00803 0.00034 0.00836 0.44364 D7 2.52492 0.00004 0.00872 0.00036 0.00908 2.53400 D8 -2.83951 0.00005 0.00992 -0.00040 0.00952 -2.82999 D9 -0.73117 0.00001 0.00848 -0.00001 0.00848 -0.72269 D10 1.35848 0.00003 0.00917 0.00002 0.00920 1.36768 D11 1.05705 0.00001 0.00694 -0.00010 0.00683 1.06389 D12 -3.11779 -0.00003 0.00550 0.00030 0.00579 -3.11200 D13 -1.02815 -0.00001 0.00619 0.00032 0.00651 -1.02164 D14 -0.43527 -0.00002 -0.00803 -0.00034 -0.00836 -0.44364 D15 1.67307 -0.00006 -0.00947 0.00006 -0.00940 1.66366 D16 -2.52492 -0.00004 -0.00872 -0.00036 -0.00908 -2.53400 D17 0.73117 -0.00001 -0.00848 0.00001 -0.00848 0.72269 D18 2.83951 -0.00005 -0.00992 0.00040 -0.00952 2.82999 D19 -1.35848 -0.00003 -0.00917 -0.00002 -0.00920 -1.36768 D20 3.11779 0.00003 -0.00550 -0.00030 -0.00579 3.11200 D21 -1.05705 -0.00001 -0.00694 0.00010 -0.00683 -1.06389 D22 1.02815 0.00001 -0.00619 -0.00032 -0.00651 1.02164 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.013924 0.001800 NO RMS Displacement 0.004586 0.001200 NO Predicted change in Energy=-2.149336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000479 -0.000000 0.016395 2 6 0 0.028676 0.000000 1.488879 3 8 0 1.249274 -0.000000 0.719125 4 6 0 -0.236517 -1.285254 2.245604 5 1 0 -1.289833 -1.354454 2.543339 6 1 0 0.010821 -2.156087 1.631322 7 1 0 0.373397 -1.325682 3.156152 8 6 0 -0.236517 1.285254 2.245604 9 1 0 0.010821 2.156087 1.631322 10 1 0 -1.289833 1.354454 2.543339 11 1 0 0.373397 1.325682 3.156152 12 1 0 -0.234373 -0.919152 -0.523184 13 1 0 -0.234373 0.919152 -0.523184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472773 0.000000 3 O 1.433776 1.443046 0.000000 4 C 2.583982 1.514872 2.487889 0.000000 5 H 3.143633 2.164463 3.407253 1.096773 0.000000 6 H 2.693850 2.160861 2.648506 1.094015 1.779352 7 H 3.428598 2.157791 2.909243 1.096689 1.772766 8 C 2.583982 1.514872 2.487889 2.570509 2.857653 9 H 2.693850 2.160861 2.648506 3.504476 3.853229 10 H 3.143633 2.164463 3.407253 2.857653 2.708908 11 H 3.428598 2.157791 2.909243 2.831621 3.213254 12 H 1.091189 2.227652 2.142284 2.792888 3.272163 13 H 1.091189 2.227652 2.142284 3.539152 3.960663 6 7 8 9 10 6 H 0.000000 7 H 1.773736 0.000000 8 C 3.504476 2.831621 0.000000 9 H 4.312174 3.818283 1.094015 0.000000 10 H 3.853229 3.213254 1.096773 1.779352 0.000000 11 H 3.818283 2.651363 1.096689 1.773736 1.772766 12 H 2.496403 3.751288 3.539152 3.762860 3.960663 13 H 3.762860 4.352720 2.792888 2.496403 3.272163 11 12 13 11 H 0.000000 12 H 4.352720 0.000000 13 H 3.751288 1.838304 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571683 -1.248468 0.000000 2 6 0 -0.057177 0.131511 0.000000 3 8 0 0.840154 -0.998612 -0.000000 4 6 0 -0.057177 0.933359 1.285254 5 1 0 -0.952749 1.562701 1.354454 6 1 0 -0.026918 0.271843 2.156087 7 1 0 0.819559 1.590951 1.325682 8 6 0 -0.057177 0.933359 -1.285254 9 1 0 -0.026918 0.271843 -2.156087 10 1 0 -0.952749 1.562701 -1.354454 11 1 0 0.819559 1.590951 -1.325682 12 1 0 -0.970869 -1.680328 0.919152 13 1 0 -0.970869 -1.680328 -0.919152 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4707883 5.5044208 3.8986762 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2641562696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.31D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000403 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. 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) = -232.429114116 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281210 -0.000000000 -0.000253619 2 6 0.000019316 0.000000000 0.000059958 3 8 0.000154836 -0.000000000 0.000074402 4 6 0.000002800 -0.000006152 -0.000026036 5 1 0.000018597 -0.000015247 0.000007418 6 1 0.000005389 0.000054426 0.000013960 7 1 -0.000025160 -0.000014087 -0.000007410 8 6 0.000002800 0.000006152 -0.000026036 9 1 0.000005389 -0.000054426 0.000013960 10 1 0.000018597 0.000015247 0.000007418 11 1 -0.000025160 0.000014087 -0.000007410 12 1 0.000051902 -0.000010402 0.000071697 13 1 0.000051902 0.000010402 0.000071697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281210 RMS 0.000072257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134089 RMS 0.000033461 Search for a local minimum. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.43D-06 DEPred=-2.15D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 8.4853D-01 1.0579D-01 Trust test= 1.60D+00 RLast= 3.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00591 0.01971 0.02943 0.05639 Eigenvalues --- 0.05683 0.05767 0.05790 0.06086 0.12036 Eigenvalues --- 0.15892 0.15932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16591 0.16644 0.17375 0.21645 Eigenvalues --- 0.26511 0.30635 0.31028 0.31489 0.32193 Eigenvalues --- 0.32217 0.32240 0.32242 0.32427 0.35135 Eigenvalues --- 0.35232 0.36648 0.39362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.24541563D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36499 -0.42121 0.05011 0.00611 Iteration 1 RMS(Cart)= 0.00102237 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.39D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78314 0.00005 0.00017 0.00006 0.00024 2.78337 R2 2.70944 0.00013 0.00028 0.00034 0.00062 2.71006 R3 2.06205 -0.00004 -0.00011 -0.00004 -0.00016 2.06189 R4 2.06205 -0.00004 -0.00011 -0.00004 -0.00016 2.06189 R5 2.72696 0.00002 -0.00004 0.00000 -0.00004 2.72693 R6 2.86269 -0.00002 -0.00014 0.00000 -0.00014 2.86256 R7 2.86269 -0.00002 -0.00014 0.00000 -0.00014 2.86256 R8 2.07260 -0.00001 -0.00003 0.00004 0.00001 2.07261 R9 2.06739 -0.00005 -0.00004 -0.00008 -0.00013 2.06726 R10 2.07244 -0.00002 -0.00010 0.00006 -0.00004 2.07240 R11 2.06739 -0.00005 -0.00004 -0.00008 -0.00013 2.06726 R12 2.07260 -0.00001 -0.00003 0.00004 0.00001 2.07261 R13 2.07244 -0.00002 -0.00010 0.00006 -0.00004 2.07240 A1 2.09282 -0.00004 -0.00048 0.00015 -0.00033 2.09249 A2 2.09282 -0.00004 -0.00048 0.00015 -0.00033 2.09249 A3 2.01440 -0.00002 -0.00033 -0.00017 -0.00050 2.01390 A4 2.01440 -0.00002 -0.00033 -0.00017 -0.00050 2.01390 A5 2.00322 0.00009 0.00104 -0.00003 0.00101 2.00423 A6 2.08974 -0.00003 -0.00039 0.00008 -0.00031 2.08944 A7 2.08974 -0.00003 -0.00039 0.00008 -0.00031 2.08944 A8 1.99823 -0.00003 -0.00000 -0.00003 -0.00003 1.99820 A9 1.99823 -0.00003 -0.00000 -0.00003 -0.00003 1.99820 A10 2.02600 0.00006 0.00056 -0.00014 0.00042 2.02642 A11 1.93613 0.00003 0.00003 0.00020 0.00023 1.93636 A12 1.93401 -0.00005 -0.00011 -0.00031 -0.00041 1.93360 A13 1.92694 0.00003 0.00040 -0.00007 0.00033 1.92727 A14 1.89582 0.00001 -0.00018 0.00018 -0.00000 1.89582 A15 1.88219 -0.00003 -0.00014 0.00001 -0.00013 1.88206 A16 1.88716 0.00000 -0.00001 -0.00002 -0.00002 1.88714 A17 1.93401 -0.00005 -0.00011 -0.00031 -0.00041 1.93360 A18 1.93613 0.00003 0.00003 0.00020 0.00023 1.93636 A19 1.92694 0.00003 0.00040 -0.00007 0.00033 1.92727 A20 1.89582 0.00001 -0.00018 0.00018 -0.00000 1.89582 A21 1.88716 0.00000 -0.00001 -0.00002 -0.00002 1.88714 A22 1.88219 -0.00003 -0.00014 0.00001 -0.00013 1.88206 D1 0.02359 -0.00002 -0.00046 -0.00030 -0.00076 0.02283 D2 -2.68881 -0.00002 0.00000 -0.00034 -0.00034 -2.68915 D3 2.68881 0.00002 -0.00000 0.00034 0.00034 2.68915 D4 -0.02359 0.00002 0.00046 0.00030 0.00076 -0.02283 D5 -1.66366 0.00002 0.00205 0.00003 0.00208 -1.66158 D6 0.44364 0.00002 0.00177 0.00019 0.00196 0.44559 D7 2.53400 0.00001 0.00195 -0.00007 0.00188 2.53588 D8 -2.82999 -0.00001 0.00205 -0.00013 0.00192 -2.82807 D9 -0.72269 -0.00001 0.00177 0.00003 0.00180 -0.72089 D10 1.36768 -0.00002 0.00195 -0.00023 0.00172 1.36939 D11 1.06389 0.00000 0.00140 0.00011 0.00151 1.06539 D12 -3.11200 0.00000 0.00111 0.00027 0.00138 -3.11062 D13 -1.02164 -0.00000 0.00129 0.00001 0.00130 -1.02033 D14 -0.44364 -0.00002 -0.00177 -0.00019 -0.00196 -0.44559 D15 1.66366 -0.00002 -0.00205 -0.00003 -0.00208 1.66158 D16 -2.53400 -0.00001 -0.00195 0.00007 -0.00188 -2.53588 D17 0.72269 0.00001 -0.00177 -0.00003 -0.00180 0.72089 D18 2.82999 0.00001 -0.00205 0.00013 -0.00192 2.82807 D19 -1.36768 0.00002 -0.00195 0.00023 -0.00172 -1.36939 D20 3.11200 -0.00000 -0.00111 -0.00027 -0.00138 3.11062 D21 -1.06389 -0.00000 -0.00140 -0.00011 -0.00151 -1.06539 D22 1.02164 0.00000 -0.00129 -0.00001 -0.00130 1.02033 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003224 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-2.595730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001346 -0.000000 0.016507 2 6 0 0.028776 -0.000000 1.489096 3 8 0 1.249019 0.000000 0.718814 4 6 0 -0.236240 -1.285360 2.245559 5 1 0 -1.289807 -1.355631 2.542171 6 1 0 0.012527 -2.155705 1.631283 7 1 0 0.372632 -1.325646 3.156786 8 6 0 -0.236240 1.285360 2.245559 9 1 0 0.012527 2.155705 1.631283 10 1 0 -1.289807 1.355631 2.542171 11 1 0 0.372632 1.325646 3.156786 12 1 0 -0.235107 -0.919379 -0.522575 13 1 0 -0.235107 0.919379 -0.522575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472897 0.000000 3 O 1.434102 1.443027 0.000000 4 C 2.583796 1.514801 2.487789 0.000000 5 H 3.142745 2.164570 3.407052 1.096778 0.000000 6 H 2.693466 2.160450 2.647371 1.093946 1.779300 7 H 3.429074 2.157954 2.910171 1.096669 1.772669 8 C 2.583796 1.514801 2.487789 2.570721 2.858814 9 H 2.693466 2.160450 2.647371 3.504304 3.854253 10 H 3.142745 2.164570 3.407052 2.858814 2.711262 11 H 3.429074 2.157954 2.910171 2.831680 3.214141 12 H 1.091106 2.227490 2.142180 2.792223 3.270378 13 H 1.091106 2.227490 2.142180 3.538848 3.959890 6 7 8 9 10 6 H 0.000000 7 H 1.773649 0.000000 8 C 3.504304 2.831680 0.000000 9 H 4.311410 3.817936 1.093946 0.000000 10 H 3.854253 3.214141 1.096778 1.779300 0.000000 11 H 3.817936 2.651292 1.096669 1.773649 1.772669 12 H 2.495783 3.751280 3.538848 3.762522 3.959890 13 H 3.762522 4.352836 2.792223 2.495783 3.270378 11 12 13 11 H 0.000000 12 H 4.352836 0.000000 13 H 3.751280 1.838758 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572262 -1.248135 -0.000000 2 6 0 -0.056949 0.131676 0.000000 3 8 0 0.839987 -0.998736 -0.000000 4 6 0 -0.056949 0.933219 1.285360 5 1 0 -0.953195 1.561492 1.355631 6 1 0 -0.025272 0.271240 2.155705 7 1 0 0.818961 1.591885 1.325646 8 6 0 -0.056949 0.933219 -1.285360 9 1 0 -0.025272 0.271240 -2.155705 10 1 0 -0.953195 1.561492 -1.355631 11 1 0 0.818961 1.591885 -1.325646 12 1 0 -0.971114 -1.679610 0.919379 13 1 0 -0.971114 -1.679610 -0.919379 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4695449 5.5053684 3.8989840 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2643590001 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.31D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000056 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. 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) = -232.429114423 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076161 0.000000000 -0.000022589 2 6 0.000017481 0.000000000 -0.000031279 3 8 0.000044964 0.000000000 0.000035692 4 6 -0.000019347 -0.000019197 0.000007210 5 1 0.000014440 0.000002140 0.000000225 6 1 0.000004765 0.000003292 0.000002741 7 1 -0.000002743 0.000001649 -0.000005454 8 6 -0.000019347 0.000019197 0.000007210 9 1 0.000004765 -0.000003292 0.000002741 10 1 0.000014440 -0.000002140 0.000000225 11 1 -0.000002743 -0.000001649 -0.000005454 12 1 0.000009745 0.000003194 0.000004367 13 1 0.000009745 -0.000003194 0.000004367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076161 RMS 0.000018479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038153 RMS 0.000008010 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.07D-07 DEPred=-2.60D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.72D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00591 0.01982 0.02943 0.05186 Eigenvalues --- 0.05684 0.05737 0.05765 0.05837 0.12839 Eigenvalues --- 0.15806 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16133 0.16722 0.17380 0.21642 Eigenvalues --- 0.25259 0.30947 0.31028 0.31362 0.32193 Eigenvalues --- 0.32217 0.32242 0.32250 0.32700 0.34999 Eigenvalues --- 0.35232 0.35243 0.38925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.59043714D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.24559 -0.28865 0.04306 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007102 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.56D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78337 -0.00000 0.00004 -0.00006 -0.00003 2.78334 R2 2.71006 0.00004 0.00014 0.00008 0.00022 2.71028 R3 2.06189 -0.00001 -0.00003 -0.00000 -0.00003 2.06186 R4 2.06189 -0.00001 -0.00003 -0.00000 -0.00003 2.06186 R5 2.72693 0.00000 -0.00001 -0.00004 -0.00004 2.72688 R6 2.86256 0.00001 -0.00002 0.00006 0.00004 2.86260 R7 2.86256 0.00001 -0.00002 0.00006 0.00004 2.86260 R8 2.07261 -0.00001 -0.00000 -0.00004 -0.00004 2.07256 R9 2.06726 -0.00000 -0.00003 0.00002 -0.00001 2.06725 R10 2.07240 -0.00001 -0.00000 -0.00002 -0.00002 2.07238 R11 2.06726 -0.00000 -0.00003 0.00002 -0.00001 2.06725 R12 2.07261 -0.00001 -0.00000 -0.00004 -0.00004 2.07256 R13 2.07240 -0.00001 -0.00000 -0.00002 -0.00002 2.07238 A1 2.09249 0.00000 -0.00003 0.00003 0.00001 2.09249 A2 2.09249 0.00000 -0.00003 0.00003 0.00001 2.09249 A3 2.01390 -0.00000 -0.00010 -0.00000 -0.00011 2.01380 A4 2.01390 -0.00000 -0.00010 -0.00000 -0.00011 2.01380 A5 2.00423 0.00000 0.00015 -0.00004 0.00011 2.00434 A6 2.08944 -0.00000 -0.00003 0.00001 -0.00002 2.08942 A7 2.08944 -0.00000 -0.00003 0.00001 -0.00002 2.08942 A8 1.99820 -0.00001 -0.00002 -0.00002 -0.00004 1.99816 A9 1.99820 -0.00001 -0.00002 -0.00002 -0.00004 1.99816 A10 2.02642 0.00001 0.00004 -0.00001 0.00003 2.02645 A11 1.93636 0.00000 0.00007 -0.00002 0.00004 1.93640 A12 1.93360 -0.00000 -0.00008 0.00007 -0.00001 1.93359 A13 1.92727 -0.00000 0.00003 -0.00007 -0.00004 1.92723 A14 1.89582 0.00000 0.00002 0.00003 0.00005 1.89587 A15 1.88206 -0.00000 -0.00002 0.00000 -0.00002 1.88204 A16 1.88714 0.00000 -0.00001 -0.00001 -0.00003 1.88711 A17 1.93360 -0.00000 -0.00008 0.00007 -0.00001 1.93359 A18 1.93636 0.00000 0.00007 -0.00002 0.00004 1.93640 A19 1.92727 -0.00000 0.00003 -0.00007 -0.00004 1.92723 A20 1.89582 0.00000 0.00002 0.00003 0.00005 1.89587 A21 1.88714 0.00000 -0.00001 -0.00001 -0.00003 1.88711 A22 1.88206 -0.00000 -0.00002 0.00000 -0.00002 1.88204 D1 0.02283 -0.00001 -0.00014 -0.00003 -0.00017 0.02266 D2 -2.68915 -0.00001 -0.00012 -0.00003 -0.00015 -2.68930 D3 2.68915 0.00001 0.00012 0.00003 0.00015 2.68930 D4 -0.02283 0.00001 0.00014 0.00003 0.00017 -0.02266 D5 -1.66158 0.00000 0.00011 -0.00002 0.00009 -1.66150 D6 0.44559 0.00001 0.00012 0.00006 0.00018 0.44577 D7 2.53588 0.00001 0.00007 0.00004 0.00011 2.53599 D8 -2.82807 -0.00001 0.00006 -0.00008 -0.00002 -2.82809 D9 -0.72089 -0.00001 0.00008 -0.00000 0.00007 -0.72082 D10 1.36939 -0.00001 0.00003 -0.00002 0.00001 1.36940 D11 1.06539 -0.00000 0.00008 -0.00002 0.00006 1.06545 D12 -3.11062 0.00000 0.00009 0.00006 0.00015 -3.11047 D13 -1.02033 0.00000 0.00004 0.00004 0.00008 -1.02025 D14 -0.44559 -0.00001 -0.00012 -0.00006 -0.00018 -0.44577 D15 1.66158 -0.00000 -0.00011 0.00002 -0.00009 1.66150 D16 -2.53588 -0.00001 -0.00007 -0.00004 -0.00011 -2.53599 D17 0.72089 0.00001 -0.00008 0.00000 -0.00007 0.72082 D18 2.82807 0.00001 -0.00006 0.00008 0.00002 2.82809 D19 -1.36939 0.00001 -0.00003 0.00002 -0.00001 -1.36940 D20 3.11062 -0.00000 -0.00009 -0.00006 -0.00015 3.11047 D21 -1.06539 0.00000 -0.00008 0.00002 -0.00006 -1.06545 D22 1.02033 -0.00000 -0.00004 -0.00004 -0.00008 1.02025 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.147762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4729 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4341 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.443 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5148 -DE/DX = 0.0 ! ! R7 R(2,8) 1.5148 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0967 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0939 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0968 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,12) 119.8907 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.8907 -DE/DX = 0.0 ! ! A3 A(3,1,12) 115.3882 -DE/DX = 0.0 ! ! A4 A(3,1,13) 115.3882 -DE/DX = 0.0 ! ! A5 A(12,1,13) 114.834 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.7159 -DE/DX = 0.0 ! ! A7 A(1,2,8) 119.7159 -DE/DX = 0.0 ! ! A8 A(3,2,4) 114.4884 -DE/DX = 0.0 ! ! A9 A(3,2,8) 114.4884 -DE/DX = 0.0 ! ! A10 A(4,2,8) 116.1052 -DE/DX = 0.0 ! ! A11 A(2,4,5) 110.9453 -DE/DX = 0.0 ! ! A12 A(2,4,6) 110.7871 -DE/DX = 0.0 ! ! A13 A(2,4,7) 110.4247 -DE/DX = 0.0 ! ! A14 A(5,4,6) 108.6222 -DE/DX = 0.0 ! ! A15 A(5,4,7) 107.8343 -DE/DX = 0.0 ! ! A16 A(6,4,7) 108.125 -DE/DX = 0.0 ! ! A17 A(2,8,9) 110.7871 -DE/DX = 0.0 ! ! A18 A(2,8,10) 110.9453 -DE/DX = 0.0 ! ! A19 A(2,8,11) 110.4247 -DE/DX = 0.0 ! ! A20 A(9,8,10) 108.6222 -DE/DX = 0.0 ! ! A21 A(9,8,11) 108.125 -DE/DX = 0.0 ! ! A22 A(10,8,11) 107.8343 -DE/DX = 0.0 ! ! D1 D(12,1,2,4) 1.3082 -DE/DX = 0.0 ! ! D2 D(12,1,2,8) -154.0768 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 154.0768 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -1.3082 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) -95.2017 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 25.5307 -DE/DX = 0.0 ! ! D7 D(1,2,4,7) 145.2951 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -162.0364 -DE/DX = 0.0 ! ! D9 D(3,2,4,6) -41.3041 -DE/DX = 0.0 ! ! D10 D(3,2,4,7) 78.4603 -DE/DX = 0.0 ! ! D11 D(8,2,4,5) 61.0425 -DE/DX = 0.0 ! ! D12 D(8,2,4,6) -178.2251 -DE/DX = 0.0 ! ! D13 D(8,2,4,7) -58.4607 -DE/DX = 0.0 ! ! D14 D(1,2,8,9) -25.5307 -DE/DX = 0.0 ! ! D15 D(1,2,8,10) 95.2017 -DE/DX = 0.0 ! ! D16 D(1,2,8,11) -145.2951 -DE/DX = 0.0 ! ! D17 D(3,2,8,9) 41.3041 -DE/DX = 0.0 ! ! D18 D(3,2,8,10) 162.0364 -DE/DX = 0.0 ! ! D19 D(3,2,8,11) -78.4603 -DE/DX = 0.0 ! ! D20 D(4,2,8,9) 178.2251 -DE/DX = 0.0 ! ! D21 D(4,2,8,10) -61.0425 -DE/DX = 0.0 ! ! D22 D(4,2,8,11) 58.4607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001346 -0.000000 0.016507 2 6 0 0.028776 -0.000000 1.489096 3 8 0 1.249019 0.000000 0.718814 4 6 0 -0.236240 -1.285360 2.245559 5 1 0 -1.289807 -1.355631 2.542171 6 1 0 0.012527 -2.155705 1.631283 7 1 0 0.372632 -1.325646 3.156786 8 6 0 -0.236240 1.285360 2.245559 9 1 0 0.012527 2.155705 1.631283 10 1 0 -1.289807 1.355631 2.542171 11 1 0 0.372632 1.325646 3.156786 12 1 0 -0.235107 -0.919379 -0.522575 13 1 0 -0.235107 0.919379 -0.522575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472897 0.000000 3 O 1.434102 1.443027 0.000000 4 C 2.583796 1.514801 2.487789 0.000000 5 H 3.142745 2.164570 3.407052 1.096778 0.000000 6 H 2.693466 2.160450 2.647371 1.093946 1.779300 7 H 3.429074 2.157954 2.910171 1.096669 1.772669 8 C 2.583796 1.514801 2.487789 2.570721 2.858814 9 H 2.693466 2.160450 2.647371 3.504304 3.854253 10 H 3.142745 2.164570 3.407052 2.858814 2.711262 11 H 3.429074 2.157954 2.910171 2.831680 3.214141 12 H 1.091106 2.227490 2.142180 2.792223 3.270378 13 H 1.091106 2.227490 2.142180 3.538848 3.959890 6 7 8 9 10 6 H 0.000000 7 H 1.773649 0.000000 8 C 3.504304 2.831680 0.000000 9 H 4.311410 3.817936 1.093946 0.000000 10 H 3.854253 3.214141 1.096778 1.779300 0.000000 11 H 3.817936 2.651292 1.096669 1.773649 1.772669 12 H 2.495783 3.751280 3.538848 3.762522 3.959890 13 H 3.762522 4.352836 2.792223 2.495783 3.270378 11 12 13 11 H 0.000000 12 H 4.352836 0.000000 13 H 3.751280 1.838758 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572262 -1.248135 -0.000000 2 6 0 -0.056949 0.131676 0.000000 3 8 0 0.839987 -0.998736 -0.000000 4 6 0 -0.056949 0.933219 1.285360 5 1 0 -0.953195 1.561492 1.355631 6 1 0 -0.025272 0.271240 2.155705 7 1 0 0.818961 1.591885 1.325646 8 6 0 -0.056949 0.933219 -1.285360 9 1 0 -0.025272 0.271240 -2.155705 10 1 0 -0.953195 1.561492 -1.355631 11 1 0 0.818961 1.591885 -1.325646 12 1 0 -0.971114 -1.679610 0.919379 13 1 0 -0.971114 -1.679610 -0.919379 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4695449 5.5053684 3.8989840 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14619 -10.24469 -10.22988 -10.18179 -10.18178 Alpha occ. eigenvalues -- -1.05964 -0.76496 -0.69870 -0.65471 -0.55895 Alpha occ. eigenvalues -- -0.48614 -0.46646 -0.43955 -0.41105 -0.39426 Alpha occ. eigenvalues -- -0.38383 -0.35808 -0.35625 -0.28842 -0.25878 Alpha virt. eigenvalues -- 0.09212 0.10599 0.11956 0.14595 0.14676 Alpha virt. eigenvalues -- 0.15789 0.15889 0.18725 0.19095 0.20751 Alpha virt. eigenvalues -- 0.21643 0.28549 0.32064 0.48497 0.52135 Alpha virt. eigenvalues -- 0.52204 0.53885 0.56280 0.58167 0.63376 Alpha virt. eigenvalues -- 0.68871 0.71443 0.73498 0.77648 0.78693 Alpha virt. eigenvalues -- 0.81507 0.86881 0.89084 0.90304 0.91080 Alpha virt. eigenvalues -- 0.93520 0.94634 0.95999 0.96924 0.97505 Alpha virt. eigenvalues -- 1.04529 1.10877 1.22525 1.40716 1.40758 Alpha virt. eigenvalues -- 1.44056 1.48472 1.62625 1.65678 1.76035 Alpha virt. eigenvalues -- 1.76461 1.85051 1.85538 1.98640 2.01382 Alpha virt. eigenvalues -- 2.05335 2.12813 2.13678 2.20035 2.22150 Alpha virt. eigenvalues -- 2.22188 2.29390 2.33294 2.38711 2.38912 Alpha virt. eigenvalues -- 2.49930 2.58556 2.69359 2.80046 2.87027 Alpha virt. eigenvalues -- 2.95378 3.79604 4.15892 4.26742 4.27553 Alpha virt. eigenvalues -- 4.56592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980776 0.349491 0.159069 -0.037063 -0.003525 -0.003164 2 C 0.349491 4.593884 0.143758 0.390910 -0.026562 -0.025046 3 O 0.159069 0.143758 8.290127 -0.037825 0.003404 0.001608 4 C -0.037063 0.390910 -0.037825 5.144552 0.353331 0.364375 5 H -0.003525 -0.026562 0.003404 0.353331 0.581727 -0.025437 6 H -0.003164 -0.025046 0.001608 0.364375 -0.025437 0.551047 7 H 0.005294 -0.029676 -0.002099 0.365912 -0.032516 -0.028233 8 C -0.037063 0.390910 -0.037825 -0.075816 0.001471 0.005077 9 H -0.003164 -0.025046 0.001608 0.005077 -0.000081 -0.000185 10 H -0.003525 -0.026562 0.003404 0.001471 0.000831 -0.000081 11 H 0.005294 -0.029676 -0.002099 -0.004276 -0.000096 -0.000074 12 H 0.357750 -0.016448 -0.029962 -0.001691 -0.000220 0.002331 13 H 0.357750 -0.016448 -0.029962 0.001788 0.000244 0.000099 7 8 9 10 11 12 1 C 0.005294 -0.037063 -0.003164 -0.003525 0.005294 0.357750 2 C -0.029676 0.390910 -0.025046 -0.026562 -0.029676 -0.016448 3 O -0.002099 -0.037825 0.001608 0.003404 -0.002099 -0.029962 4 C 0.365912 -0.075816 0.005077 0.001471 -0.004276 -0.001691 5 H -0.032516 0.001471 -0.000081 0.000831 -0.000096 -0.000220 6 H -0.028233 0.005077 -0.000185 -0.000081 -0.000074 0.002331 7 H 0.566178 -0.004276 -0.000074 -0.000096 0.004309 0.000049 8 C -0.004276 5.144552 0.364375 0.353331 0.365912 0.001788 9 H -0.000074 0.364375 0.551047 -0.025437 -0.028233 0.000099 10 H -0.000096 0.353331 -0.025437 0.581727 -0.032516 0.000244 11 H 0.004309 0.365912 -0.028233 -0.032516 0.566178 -0.000150 12 H 0.000049 0.001788 0.000099 0.000244 -0.000150 0.595524 13 H -0.000150 -0.001691 0.002331 -0.000220 0.000049 -0.051883 13 1 C 0.357750 2 C -0.016448 3 O -0.029962 4 C 0.001788 5 H 0.000244 6 H 0.000099 7 H -0.000150 8 C -0.001691 9 H 0.002331 10 H -0.000220 11 H 0.000049 12 H -0.051883 13 H 0.595524 Mulliken charges: 1 1 C -0.127922 2 C 0.326512 3 O -0.463205 4 C -0.470747 5 H 0.147428 6 H 0.157682 7 H 0.155377 8 C -0.470747 9 H 0.157682 10 H 0.147428 11 H 0.155377 12 H 0.142568 13 H 0.142568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157213 2 C 0.326512 3 O -0.463205 4 C -0.010260 8 C -0.010260 Electronic spatial extent (au): = 406.7331 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7095 Y= 0.9762 Z= 0.0000 Tot= 1.9686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7573 YY= -31.0136 ZZ= -30.2122 XY= 2.6801 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4296 YY= 0.3141 ZZ= 1.1155 XY= 2.6801 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9144 YYY= -4.0897 ZZZ= 0.0000 XYY= -2.0431 XXY= 1.2652 XXZ= -0.0000 XZZ= 0.3752 YZZ= -2.9372 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.9207 YYYY= -233.8355 ZZZZ= -211.2908 XXXY= -0.3385 XXXZ= 0.0000 YYYX= 1.7021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.0349 XXZZ= -50.1160 YYZZ= -74.1295 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.9494 N-N= 1.852643590001D+02 E-N=-9.111746261103D+02 KE= 2.302625040189D+02 Symmetry A' KE= 1.822706079646D+02 Symmetry A" KE= 4.799189605424D+01 B after Tr= -0.006640 0.000000 0.009576 Rot= 0.999996 -0.000000 0.002771 -0.000000 Ang= 0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,1,B2,2,A1 C,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,D2,0 H,4,B5,2,A4,1,D3,0 H,4,B6,2,A5,1,D4,0 C,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,1,D6,0 H,8,B9,2,A8,1,D7,0 H,8,B10,2,A9,1,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.47289742 B2=1.43410184 B3=1.51480056 B4=1.09677752 B5=1.09394641 B6=1.09666889 B7=1.51480056 B8=1.09394641 B9=1.09677752 B10=1.09666889 B11=1.09110552 B12=1.09110552 A1=59.50603039 A2=119.71585612 A3=110.9452675 A4=110.78708885 A5=110.42467684 A6=119.71585612 A7=110.78708885 A8=110.9452675 A9=110.42467684 A10=119.89072364 A11=119.89072364 D1=-102.3075016 D2=-95.20172785 D3=25.53065066 D4=145.29505463 D5=102.3075016 D6=-25.53065066 D7=95.20172785 D8=-145.29505463 D9=103.61567854 D10=-103.61567854 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C4H8O1\BESSELMAN\11-Aug-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8O 2,2-dimethyl o xirane\\0,1\C,-0.0013460107,0.,0.016506541\C,0.0287757321,0.,1.4890959 287\O,1.249018713,0.,0.7188142602\C,-0.2362396761,-1.2853603044,2.2455 590537\H,-1.2898072432,-1.3556308917,2.5421705161\H,0.012526859,-2.155 7047622,1.6312834765\H,0.3726324845,-1.3256458889,3.156785928\C,-0.236 2396761,1.2853603044,2.2455590537\H,0.012526859,2.1557047622,1.6312834 765\H,-1.2898072432,1.3556308917,2.5421705161\H,0.3726324845,1.3256458 889,3.156785928\H,-0.2351070176,-0.9193790955,-0.5225752101\H,-0.23510 70176,0.9193790955,-0.5225752101\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-232.4291144\RMSD=4.524e-09\RMSF=1.848e-05\Dipole=-0.7617444,0.,0.1 40083\Quadrupole=-2.1646854,0.8293628,1.3353226,0.,1.1524142,0.\PG=CS [SG(C2O1),X(C2H8)]\\@ The archive entry for this job was punched. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 4 minutes 54.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 12:04:25 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" -------------------------- C4H8O 2,2-dimethyl oxirane -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0013460107,0.,0.016506541 C,0,0.0287757321,0.,1.4890959287 O,0,1.249018713,0.,0.7188142602 C,0,-0.2362396761,-1.2853603044,2.2455590537 H,0,-1.2898072432,-1.3556308917,2.5421705161 H,0,0.012526859,-2.1557047622,1.6312834765 H,0,0.3726324845,-1.3256458889,3.156785928 C,0,-0.2362396761,1.2853603044,2.2455590537 H,0,0.012526859,2.1557047622,1.6312834765 H,0,-1.2898072432,1.3556308917,2.5421705161 H,0,0.3726324845,1.3256458889,3.156785928 H,0,-0.2351070176,-0.9193790955,-0.5225752101 H,0,-0.2351070176,0.9193790955,-0.5225752101 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4341 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.443 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5148 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.5148 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0939 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 119.8907 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.8907 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 115.3882 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 115.3882 calculate D2E/DX2 analytically ! ! A5 A(12,1,13) 114.834 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 119.7159 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 119.7159 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 114.4884 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 114.4884 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 116.1052 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 110.9453 calculate D2E/DX2 analytically ! ! A12 A(2,4,6) 110.7871 calculate D2E/DX2 analytically ! ! A13 A(2,4,7) 110.4247 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 108.6222 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 107.8343 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 108.125 calculate D2E/DX2 analytically ! ! A17 A(2,8,9) 110.7871 calculate D2E/DX2 analytically ! ! A18 A(2,8,10) 110.9453 calculate D2E/DX2 analytically ! ! A19 A(2,8,11) 110.4247 calculate D2E/DX2 analytically ! ! A20 A(9,8,10) 108.6222 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 108.125 calculate D2E/DX2 analytically ! ! A22 A(10,8,11) 107.8343 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,4) 1.3082 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,8) -154.0768 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) 154.0768 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,8) -1.3082 calculate D2E/DX2 analytically ! ! D5 D(1,2,4,5) -95.2017 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,6) 25.5307 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,7) 145.2951 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -162.0364 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,6) -41.3041 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,7) 78.4603 calculate D2E/DX2 analytically ! ! D11 D(8,2,4,5) 61.0425 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,6) -178.2251 calculate D2E/DX2 analytically ! ! D13 D(8,2,4,7) -58.4607 calculate D2E/DX2 analytically ! ! D14 D(1,2,8,9) -25.5307 calculate D2E/DX2 analytically ! ! D15 D(1,2,8,10) 95.2017 calculate D2E/DX2 analytically ! ! D16 D(1,2,8,11) -145.2951 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,9) 41.3041 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,10) 162.0364 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,11) -78.4603 calculate D2E/DX2 analytically ! ! D20 D(4,2,8,9) 178.2251 calculate D2E/DX2 analytically ! ! D21 D(4,2,8,10) -61.0425 calculate D2E/DX2 analytically ! ! D22 D(4,2,8,11) 58.4607 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 -0.001346 -0.000000 0.016507 2 6 0 0.028776 0.000000 1.489096 3 8 0 1.249019 -0.000000 0.718814 4 6 0 -0.236240 -1.285360 2.245559 5 1 0 -1.289807 -1.355631 2.542171 6 1 0 0.012527 -2.155705 1.631283 7 1 0 0.372632 -1.325646 3.156786 8 6 0 -0.236240 1.285360 2.245559 9 1 0 0.012527 2.155705 1.631283 10 1 0 -1.289807 1.355631 2.542171 11 1 0 0.372632 1.325646 3.156786 12 1 0 -0.235107 -0.919379 -0.522575 13 1 0 -0.235107 0.919379 -0.522575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472897 0.000000 3 O 1.434102 1.443027 0.000000 4 C 2.583796 1.514801 2.487789 0.000000 5 H 3.142745 2.164570 3.407052 1.096778 0.000000 6 H 2.693466 2.160450 2.647371 1.093946 1.779300 7 H 3.429074 2.157954 2.910171 1.096669 1.772669 8 C 2.583796 1.514801 2.487789 2.570721 2.858814 9 H 2.693466 2.160450 2.647371 3.504304 3.854253 10 H 3.142745 2.164570 3.407052 2.858814 2.711262 11 H 3.429074 2.157954 2.910171 2.831680 3.214141 12 H 1.091106 2.227490 2.142180 2.792223 3.270378 13 H 1.091106 2.227490 2.142180 3.538848 3.959890 6 7 8 9 10 6 H 0.000000 7 H 1.773649 0.000000 8 C 3.504304 2.831680 0.000000 9 H 4.311410 3.817936 1.093946 0.000000 10 H 3.854253 3.214141 1.096778 1.779300 0.000000 11 H 3.817936 2.651292 1.096669 1.773649 1.772669 12 H 2.495783 3.751280 3.538848 3.762522 3.959890 13 H 3.762522 4.352836 2.792223 2.495783 3.270378 11 12 13 11 H 0.000000 12 H 4.352836 0.000000 13 H 3.751280 1.838758 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572262 -1.248135 0.000000 2 6 0 -0.056949 0.131676 -0.000000 3 8 0 0.839987 -0.998736 0.000000 4 6 0 -0.056949 0.933219 1.285360 5 1 0 -0.953195 1.561492 1.355631 6 1 0 -0.025272 0.271240 2.155705 7 1 0 0.818961 1.591885 1.325646 8 6 0 -0.056949 0.933219 -1.285360 9 1 0 -0.025272 0.271240 -2.155705 10 1 0 -0.953195 1.561492 -1.355631 11 1 0 0.818961 1.591885 -1.325646 12 1 0 -0.971114 -1.679610 0.919379 13 1 0 -0.971114 -1.679610 -0.919379 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4695449 5.5053684 3.8989840 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.2643590001 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.31D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/513684/Gau-18692.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19746261. 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) = -232.429114423 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=19717267. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 5.26D-15 3.70D-09 XBig12= 3.06D+01 2.96D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.26D-15 3.70D-09 XBig12= 5.71D+00 5.27D-01. 27 vectors produced by pass 2 Test12= 5.26D-15 3.70D-09 XBig12= 1.32D-01 6.06D-02. 27 vectors produced by pass 3 Test12= 5.26D-15 3.70D-09 XBig12= 9.14D-04 7.80D-03. 27 vectors produced by pass 4 Test12= 5.26D-15 3.70D-09 XBig12= 1.16D-06 1.58D-04. 15 vectors produced by pass 5 Test12= 5.26D-15 3.70D-09 XBig12= 1.10D-09 5.00D-06. 3 vectors produced by pass 6 Test12= 5.26D-15 3.70D-09 XBig12= 8.93D-13 1.49D-07. 1 vectors produced by pass 7 Test12= 5.26D-15 3.70D-09 XBig12= 7.57D-16 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 43.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14619 -10.24469 -10.22988 -10.18179 -10.18178 Alpha occ. eigenvalues -- -1.05964 -0.76496 -0.69870 -0.65471 -0.55895 Alpha occ. eigenvalues -- -0.48614 -0.46646 -0.43955 -0.41105 -0.39426 Alpha occ. eigenvalues -- -0.38383 -0.35808 -0.35625 -0.28842 -0.25878 Alpha virt. eigenvalues -- 0.09212 0.10599 0.11956 0.14595 0.14676 Alpha virt. eigenvalues -- 0.15789 0.15889 0.18725 0.19095 0.20751 Alpha virt. eigenvalues -- 0.21643 0.28549 0.32064 0.48497 0.52135 Alpha virt. eigenvalues -- 0.52204 0.53885 0.56280 0.58167 0.63376 Alpha virt. eigenvalues -- 0.68871 0.71443 0.73498 0.77648 0.78693 Alpha virt. eigenvalues -- 0.81507 0.86881 0.89084 0.90304 0.91080 Alpha virt. eigenvalues -- 0.93520 0.94634 0.95999 0.96924 0.97505 Alpha virt. eigenvalues -- 1.04529 1.10877 1.22525 1.40716 1.40758 Alpha virt. eigenvalues -- 1.44056 1.48472 1.62625 1.65678 1.76035 Alpha virt. eigenvalues -- 1.76461 1.85051 1.85538 1.98640 2.01382 Alpha virt. eigenvalues -- 2.05335 2.12813 2.13678 2.20035 2.22150 Alpha virt. eigenvalues -- 2.22188 2.29390 2.33294 2.38711 2.38912 Alpha virt. eigenvalues -- 2.49930 2.58556 2.69359 2.80046 2.87027 Alpha virt. eigenvalues -- 2.95378 3.79604 4.15892 4.26742 4.27553 Alpha virt. eigenvalues -- 4.56592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980775 0.349491 0.159069 -0.037063 -0.003525 -0.003164 2 C 0.349491 4.593884 0.143758 0.390910 -0.026562 -0.025046 3 O 0.159069 0.143758 8.290128 -0.037825 0.003404 0.001608 4 C -0.037063 0.390910 -0.037825 5.144552 0.353331 0.364375 5 H -0.003525 -0.026562 0.003404 0.353331 0.581727 -0.025437 6 H -0.003164 -0.025046 0.001608 0.364375 -0.025437 0.551047 7 H 0.005294 -0.029676 -0.002099 0.365912 -0.032516 -0.028233 8 C -0.037063 0.390910 -0.037825 -0.075816 0.001471 0.005077 9 H -0.003164 -0.025046 0.001608 0.005077 -0.000081 -0.000185 10 H -0.003525 -0.026562 0.003404 0.001471 0.000831 -0.000081 11 H 0.005294 -0.029676 -0.002099 -0.004276 -0.000096 -0.000074 12 H 0.357750 -0.016448 -0.029962 -0.001691 -0.000220 0.002331 13 H 0.357750 -0.016448 -0.029962 0.001788 0.000244 0.000099 7 8 9 10 11 12 1 C 0.005294 -0.037063 -0.003164 -0.003525 0.005294 0.357750 2 C -0.029676 0.390910 -0.025046 -0.026562 -0.029676 -0.016448 3 O -0.002099 -0.037825 0.001608 0.003404 -0.002099 -0.029962 4 C 0.365912 -0.075816 0.005077 0.001471 -0.004276 -0.001691 5 H -0.032516 0.001471 -0.000081 0.000831 -0.000096 -0.000220 6 H -0.028233 0.005077 -0.000185 -0.000081 -0.000074 0.002331 7 H 0.566178 -0.004276 -0.000074 -0.000096 0.004309 0.000049 8 C -0.004276 5.144552 0.364375 0.353331 0.365912 0.001788 9 H -0.000074 0.364375 0.551047 -0.025437 -0.028233 0.000099 10 H -0.000096 0.353331 -0.025437 0.581727 -0.032516 0.000244 11 H 0.004309 0.365912 -0.028233 -0.032516 0.566178 -0.000150 12 H 0.000049 0.001788 0.000099 0.000244 -0.000150 0.595524 13 H -0.000150 -0.001691 0.002331 -0.000220 0.000049 -0.051883 13 1 C 0.357750 2 C -0.016448 3 O -0.029962 4 C 0.001788 5 H 0.000244 6 H 0.000099 7 H -0.000150 8 C -0.001691 9 H 0.002331 10 H -0.000220 11 H 0.000049 12 H -0.051883 13 H 0.595524 Mulliken charges: 1 1 C -0.127921 2 C 0.326511 3 O -0.463205 4 C -0.470747 5 H 0.147428 6 H 0.157682 7 H 0.155377 8 C -0.470747 9 H 0.157682 10 H 0.147428 11 H 0.155377 12 H 0.142567 13 H 0.142567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157213 2 C 0.326511 3 O -0.463205 4 C -0.010260 8 C -0.010260 APT charges: 1 1 C 0.250096 2 C 0.406038 3 O -0.560318 4 C 0.035104 5 H -0.019023 6 H -0.011847 7 H -0.020205 8 C 0.035104 9 H -0.011847 10 H -0.019023 11 H -0.020205 12 H -0.031936 13 H -0.031936 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.186224 2 C 0.406038 3 O -0.560318 4 C -0.015972 8 C -0.015972 Electronic spatial extent (au): = 406.7331 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7095 Y= 0.9762 Z= -0.0000 Tot= 1.9686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7573 YY= -31.0136 ZZ= -30.2122 XY= 2.6801 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4296 YY= 0.3141 ZZ= 1.1155 XY= 2.6801 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9144 YYY= -4.0897 ZZZ= -0.0000 XYY= -2.0431 XXY= 1.2652 XXZ= -0.0000 XZZ= 0.3752 YZZ= -2.9372 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.9207 YYYY= -233.8355 ZZZZ= -211.2908 XXXY= -0.3385 XXXZ= 0.0000 YYYX= 1.7021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.0349 XXZZ= -50.1160 YYZZ= -74.1295 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9494 N-N= 1.852643590001D+02 E-N=-9.111746254282D+02 KE= 2.302625036273D+02 Symmetry A' KE= 1.822706077696D+02 Symmetry A" KE= 4.799189585771D+01 Exact polarizability: 38.432 3.761 49.327 0.000 0.000 43.923 Approx polarizability: 58.585 2.990 66.140 0.000 0.000 54.730 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0051 -4.1983 -4.0747 -0.0016 -0.0014 -0.0014 Low frequencies --- 185.2343 221.7482 353.9351 Diagonal vibrational polarizability: 1.9355843 2.3572627 2.3556719 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 185.2341 221.7481 353.9351 Red. masses -- 1.0420 1.0653 2.2798 Frc consts -- 0.0211 0.0309 0.1683 IR Inten -- 0.1120 0.2945 0.4872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.03 0.03 0.00 -0.01 0.10 -0.00 2 6 -0.00 0.00 -0.00 0.03 0.01 -0.00 -0.02 0.10 -0.00 3 8 0.00 -0.00 -0.01 -0.02 -0.03 -0.00 -0.01 0.12 0.00 4 6 -0.04 0.00 -0.00 0.02 0.00 0.00 0.01 -0.13 0.15 5 1 -0.25 -0.32 0.16 -0.19 -0.31 0.19 0.03 -0.12 0.37 6 1 0.35 -0.01 -0.02 0.41 -0.01 -0.02 0.02 -0.38 -0.05 7 1 -0.26 0.31 -0.14 -0.20 0.30 -0.15 0.05 -0.18 0.32 8 6 0.04 -0.00 -0.00 0.02 0.00 -0.00 0.01 -0.13 -0.15 9 1 -0.35 0.01 -0.02 0.41 -0.01 0.02 0.02 -0.38 0.05 10 1 0.25 0.32 0.16 -0.19 -0.31 -0.19 0.03 -0.12 -0.37 11 1 0.26 -0.31 -0.14 -0.20 0.30 0.15 0.05 -0.18 -0.32 12 1 0.02 0.00 0.03 -0.05 0.05 0.00 -0.00 0.10 -0.00 13 1 -0.02 -0.00 0.03 -0.05 0.05 -0.00 -0.00 0.10 0.00 4 5 6 A" A' A" Frequencies -- 360.1317 404.7701 412.2524 Red. masses -- 2.3931 2.3006 2.7061 Frc consts -- 0.1829 0.2221 0.2710 IR Inten -- 3.1441 5.0844 5.9343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.22 -0.02 0.14 -0.00 -0.00 0.00 0.11 2 6 -0.00 -0.00 0.03 0.23 0.02 0.00 0.00 0.00 -0.16 3 8 0.00 -0.00 0.20 0.05 -0.14 -0.00 0.00 -0.00 0.17 4 6 0.10 0.04 -0.00 -0.08 -0.01 0.02 0.03 -0.17 -0.09 5 1 0.11 0.03 0.15 -0.18 -0.12 -0.26 0.05 -0.16 0.11 6 1 0.30 0.05 0.00 -0.32 -0.03 0.01 0.08 -0.36 -0.24 7 1 0.10 0.05 -0.19 -0.17 0.10 0.35 0.05 -0.21 -0.01 8 6 -0.10 -0.04 -0.00 -0.08 -0.01 -0.02 -0.03 0.17 -0.09 9 1 -0.30 -0.05 0.00 -0.32 -0.03 -0.01 -0.08 0.36 -0.24 10 1 -0.11 -0.03 0.15 -0.18 -0.12 0.26 -0.05 0.16 0.11 11 1 -0.10 -0.05 -0.19 -0.17 0.10 -0.35 -0.05 0.21 -0.01 12 1 -0.27 -0.16 -0.41 -0.10 0.23 0.00 -0.12 0.31 0.20 13 1 0.27 0.16 -0.41 -0.10 0.23 -0.00 0.12 -0.31 0.20 7 8 9 A' A' A" Frequencies -- 705.4944 820.2777 912.2634 Red. masses -- 4.3501 3.7209 1.3428 Frc consts -- 1.2757 1.4751 0.6584 IR Inten -- 3.9771 30.3058 0.0752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.16 0.00 -0.16 -0.21 -0.00 0.00 -0.00 -0.07 2 6 0.07 -0.09 0.00 0.25 -0.09 0.00 0.00 0.00 -0.07 3 8 0.07 0.23 0.00 -0.15 0.21 0.00 -0.00 -0.00 -0.04 4 6 0.01 -0.17 -0.23 0.06 0.03 0.07 -0.04 0.06 0.06 5 1 -0.00 -0.18 -0.34 -0.08 -0.14 -0.21 0.05 0.16 0.26 6 1 0.01 -0.11 -0.19 -0.09 0.10 0.14 0.08 0.02 0.03 7 1 0.00 -0.16 -0.30 -0.08 0.20 0.27 0.05 -0.04 -0.02 8 6 0.01 -0.17 0.23 0.06 0.03 -0.07 0.04 -0.06 0.06 9 1 0.01 -0.11 0.19 -0.09 0.10 -0.14 -0.08 -0.02 0.03 10 1 -0.00 -0.18 0.34 -0.08 -0.14 0.21 -0.05 -0.16 0.26 11 1 0.00 -0.16 0.30 -0.08 0.20 -0.27 -0.05 0.04 -0.02 12 1 -0.10 0.19 0.02 0.10 -0.38 0.02 -0.18 0.57 0.12 13 1 -0.10 0.19 -0.02 0.10 -0.38 -0.02 0.18 -0.57 0.12 10 11 12 A' A" A" Frequencies -- 936.4462 967.3059 1030.3050 Red. masses -- 3.4122 1.2638 1.2569 Frc consts -- 1.7630 0.6967 0.7861 IR Inten -- 13.7214 0.3804 0.0712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.04 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.01 2 6 -0.02 -0.19 -0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.03 3 8 0.24 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.04 0.01 0.15 -0.01 0.10 -0.01 0.10 0.02 0.02 5 1 0.07 0.18 0.10 -0.02 0.04 0.34 -0.11 -0.23 -0.26 6 1 0.10 0.32 0.38 -0.01 -0.31 -0.32 -0.18 -0.02 -0.01 7 1 0.03 -0.06 -0.24 0.05 0.00 0.33 -0.10 0.26 0.38 8 6 -0.04 0.01 -0.15 0.01 -0.10 -0.01 -0.10 -0.02 0.02 9 1 0.10 0.32 -0.38 0.01 0.31 -0.32 0.18 0.02 -0.01 10 1 0.07 0.18 -0.10 0.02 -0.04 0.34 0.11 0.23 -0.26 11 1 0.03 -0.06 0.24 -0.05 -0.00 0.33 0.10 -0.26 0.38 12 1 -0.18 0.07 0.01 0.10 -0.22 -0.04 -0.24 0.18 -0.03 13 1 -0.18 0.07 -0.01 -0.10 0.22 -0.04 0.24 -0.18 -0.03 13 14 15 A' A" A' Frequencies -- 1086.4351 1141.6577 1156.9298 Red. masses -- 1.7263 1.2984 1.5830 Frc consts -- 1.2005 0.9971 1.2484 IR Inten -- 6.3532 2.7769 13.2796 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.04 -0.00 -0.00 0.00 -0.13 -0.00 0.11 0.00 2 6 -0.03 -0.01 0.00 0.00 -0.00 -0.01 0.13 0.03 0.00 3 8 -0.10 0.03 0.00 -0.00 -0.00 0.07 -0.07 -0.03 -0.00 4 6 0.02 -0.09 0.07 0.03 0.00 0.01 -0.08 -0.03 0.01 5 1 0.02 -0.04 -0.31 -0.02 -0.05 -0.07 0.09 0.19 0.12 6 1 -0.03 0.32 0.38 -0.04 0.01 0.01 0.16 0.06 0.06 7 1 -0.08 0.07 -0.22 -0.02 0.07 0.07 0.06 -0.19 -0.29 8 6 0.02 -0.09 -0.07 -0.03 -0.00 0.01 -0.08 -0.03 -0.01 9 1 -0.03 0.32 -0.38 0.04 -0.01 0.01 0.16 0.06 -0.06 10 1 0.02 -0.04 0.31 0.02 0.05 -0.07 0.09 0.19 -0.12 11 1 -0.08 0.07 0.22 0.02 -0.07 0.07 0.06 -0.19 0.29 12 1 -0.05 0.25 0.01 0.64 0.15 0.20 0.42 -0.30 -0.01 13 1 -0.05 0.25 -0.01 -0.64 -0.15 0.20 0.42 -0.30 0.01 16 17 18 A' A" A' Frequencies -- 1180.7129 1296.8050 1409.5129 Red. masses -- 1.6677 2.6705 2.1888 Frc consts -- 1.3698 2.6461 2.5621 IR Inten -- 5.2428 14.0940 18.0390 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 0.00 0.00 0.00 -0.06 -0.05 -0.11 -0.00 2 6 0.14 -0.04 0.00 -0.00 -0.00 0.36 0.04 0.27 0.00 3 8 -0.05 0.04 -0.00 -0.00 -0.00 -0.03 0.07 -0.02 0.00 4 6 -0.08 0.02 -0.01 -0.01 0.02 -0.09 -0.02 -0.05 0.04 5 1 0.07 0.18 0.26 -0.11 -0.15 -0.07 0.07 0.12 -0.32 6 1 0.16 -0.04 -0.07 0.01 -0.31 -0.35 0.09 -0.12 -0.04 7 1 0.08 -0.17 -0.09 0.12 -0.17 -0.06 -0.05 0.03 -0.31 8 6 -0.08 0.02 0.01 0.01 -0.02 -0.09 -0.02 -0.05 -0.04 9 1 0.16 -0.04 0.07 -0.01 0.31 -0.35 0.09 -0.12 0.04 10 1 0.07 0.18 -0.26 0.11 0.15 -0.07 0.07 0.12 0.32 11 1 0.08 -0.17 0.09 -0.12 0.17 -0.06 -0.05 0.03 0.31 12 1 -0.36 0.40 0.05 -0.08 0.33 0.07 -0.35 -0.22 -0.15 13 1 -0.36 0.40 -0.05 0.08 -0.33 0.07 -0.35 -0.22 0.15 19 20 21 A" A' A" Frequencies -- 1438.5683 1448.3268 1505.4389 Red. masses -- 1.3830 1.3492 1.0475 Frc consts -- 1.6862 1.6674 1.3987 IR Inten -- 13.5501 5.3140 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.07 0.01 0.07 0.00 0.00 0.00 0.01 3 8 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.05 -0.11 0.00 -0.07 -0.08 -0.04 -0.02 0.00 5 1 0.13 0.08 0.40 0.21 0.19 0.32 0.14 0.25 -0.30 6 1 -0.05 0.33 0.20 -0.03 0.31 0.21 0.47 -0.05 -0.05 7 1 -0.12 0.10 0.35 -0.20 0.19 0.28 -0.07 0.03 0.30 8 6 -0.00 0.05 -0.11 0.00 -0.07 0.08 0.04 0.02 0.00 9 1 0.05 -0.33 0.20 -0.03 0.31 -0.21 -0.47 0.05 -0.05 10 1 -0.13 -0.08 0.40 0.21 0.19 -0.32 -0.14 -0.25 -0.30 11 1 0.12 -0.10 0.35 -0.20 0.19 -0.28 0.07 -0.03 0.30 12 1 -0.02 0.05 0.01 -0.04 -0.05 -0.02 -0.00 0.01 0.00 13 1 0.02 -0.05 0.01 -0.04 -0.05 0.02 0.00 -0.01 0.00 22 23 24 A" A' A' Frequencies -- 1516.7426 1523.6207 1535.0613 Red. masses -- 1.0495 1.0500 1.0594 Frc consts -- 1.4226 1.4362 1.4709 IR Inten -- 2.0416 6.6020 2.9978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.00 -0.00 0.03 -0.03 -0.02 -0.00 0.01 -0.04 0.00 3 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 4 6 0.02 -0.03 0.01 -0.03 -0.01 0.01 0.02 -0.01 0.03 5 1 0.23 0.30 0.03 0.12 0.23 -0.32 0.19 0.24 0.05 6 1 -0.19 -0.22 -0.14 0.43 -0.07 -0.06 -0.24 -0.25 -0.15 7 1 -0.28 0.37 -0.19 -0.07 0.05 0.28 -0.23 0.34 -0.23 8 6 -0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 -0.01 -0.03 9 1 0.19 0.22 -0.14 0.43 -0.07 0.06 -0.24 -0.25 0.15 10 1 -0.23 -0.30 0.03 0.12 0.23 0.32 0.19 0.24 -0.05 11 1 0.28 -0.37 -0.19 -0.07 0.05 -0.28 -0.23 0.34 0.23 12 1 -0.01 0.02 0.00 0.14 0.12 0.12 0.13 0.12 0.11 13 1 0.01 -0.02 0.00 0.14 0.12 -0.12 0.13 0.12 -0.11 25 26 27 A' A" A' Frequencies -- 1562.1023 3045.4823 3050.9363 Red. masses -- 1.3821 1.0363 1.0366 Frc consts -- 1.9871 5.6631 5.6849 IR Inten -- 4.3404 15.6335 26.0517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.11 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.01 -0.00 0.03 0.02 0.00 0.03 0.02 5 1 -0.10 -0.15 0.03 0.37 -0.25 -0.02 0.37 -0.25 -0.02 6 1 -0.08 0.09 0.07 -0.01 0.20 -0.24 -0.01 0.20 -0.25 7 1 0.09 -0.11 -0.08 -0.36 -0.26 -0.01 -0.36 -0.26 -0.01 8 6 0.00 -0.00 0.01 0.00 -0.03 0.02 0.00 0.03 -0.02 9 1 -0.08 0.09 -0.07 0.01 -0.20 -0.24 -0.01 0.20 0.25 10 1 -0.10 -0.15 -0.03 -0.37 0.25 -0.02 0.37 -0.25 0.02 11 1 0.09 -0.11 0.08 0.36 0.26 -0.01 -0.36 -0.26 0.01 12 1 0.36 0.35 0.39 -0.00 -0.00 0.00 -0.01 -0.01 0.03 13 1 0.36 0.35 -0.39 0.00 0.00 0.00 -0.01 -0.01 -0.03 28 29 30 A' A" A' Frequencies -- 3095.0477 3105.8180 3110.9524 Red. masses -- 1.0504 1.1020 1.1015 Frc consts -- 5.9287 6.2632 6.2810 IR Inten -- 26.8792 0.0003 47.6134 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.07 -0.00 0.00 -0.07 -0.00 0.00 5 1 -0.01 0.01 0.00 0.40 -0.29 -0.03 0.40 -0.29 -0.03 6 1 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.02 7 1 0.03 0.02 0.00 0.40 0.31 0.01 0.40 0.31 0.02 8 6 -0.00 -0.00 0.00 0.07 0.00 0.00 -0.07 -0.00 -0.00 9 1 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.01 0.02 10 1 -0.01 0.01 -0.00 -0.40 0.29 -0.03 0.40 -0.29 0.03 11 1 0.03 0.02 -0.00 -0.40 -0.31 0.01 0.40 0.31 -0.02 12 1 -0.24 -0.27 0.61 -0.00 -0.00 0.00 0.00 0.00 -0.01 13 1 -0.24 -0.27 -0.61 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A" A' A" Frequencies -- 3134.2802 3136.0974 3174.7759 Red. masses -- 1.1020 1.1018 1.1207 Frc consts -- 6.3781 6.3844 6.6555 IR Inten -- 12.7158 27.8517 35.9913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.05 -0.04 -0.00 0.05 -0.04 0.00 0.00 -0.00 5 1 0.19 -0.12 -0.02 0.20 -0.13 -0.02 0.01 -0.00 -0.00 6 1 0.02 -0.39 0.50 0.02 -0.38 0.50 0.00 -0.02 0.03 7 1 -0.17 -0.12 -0.01 -0.17 -0.12 -0.01 -0.01 -0.01 0.00 8 6 0.00 -0.05 -0.04 -0.00 0.05 0.04 -0.00 -0.00 -0.00 9 1 -0.02 0.39 0.50 0.02 -0.38 -0.50 -0.00 0.02 0.03 10 1 -0.19 0.12 -0.02 0.20 -0.13 0.02 -0.01 0.00 -0.00 11 1 0.17 0.12 -0.01 -0.17 -0.12 0.01 0.01 0.01 0.00 12 1 0.02 0.02 -0.04 -0.01 -0.01 0.01 -0.25 -0.28 0.59 13 1 -0.02 -0.02 -0.04 -0.01 -0.01 -0.01 0.25 0.28 0.59 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 72.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 278.959532 327.814794 462.874742 X -0.062331 -0.000000 0.998056 Y 0.998056 0.000000 0.062331 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31049 0.26422 0.18712 Rotational constants (GHZ): 6.46954 5.50537 3.89898 Zero-point vibrational energy 298859.9 (Joules/Mol) 71.42922 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.51 319.05 509.23 518.15 582.37 (Kelvin) 593.14 1015.05 1180.20 1312.54 1347.34 1391.74 1482.38 1563.14 1642.59 1664.56 1698.78 1865.81 2027.97 2069.78 2083.82 2165.99 2182.25 2192.15 2208.61 2247.52 4381.77 4389.62 4453.08 4468.58 4475.97 4509.53 4512.14 4567.79 Zero-point correction= 0.113830 (Hartree/Particle) Thermal correction to Energy= 0.119578 Thermal correction to Enthalpy= 0.120522 Thermal correction to Gibbs Free Energy= 0.085543 Sum of electronic and zero-point Energies= -232.315285 Sum of electronic and thermal Energies= -232.309536 Sum of electronic and thermal Enthalpies= -232.308592 Sum of electronic and thermal Free Energies= -232.343572 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.036 20.552 73.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.741 Rotational 0.889 2.981 25.252 Vibrational 73.259 14.590 9.628 Vibration 1 0.631 1.860 2.275 Vibration 2 0.648 1.808 1.945 Vibration 3 0.730 1.567 1.149 Vibration 4 0.735 1.554 1.122 Vibration 5 0.770 1.460 0.945 Vibration 6 0.776 1.444 0.919 Q Log10(Q) Ln(Q) Total Bot 0.449899D-39 -39.346885 -90.599551 Total V=0 0.102589D+14 13.011102 29.959169 Vib (Bot) 0.254086D-51 -51.595020 -118.801924 Vib (Bot) 1 0.108232D+01 0.034357 0.079109 Vib (Bot) 2 0.891363D+00 -0.049945 -0.115004 Vib (Bot) 3 0.519944D+00 -0.284044 -0.654035 Vib (Bot) 4 0.508909D+00 -0.293360 -0.675486 Vib (Bot) 5 0.438796D+00 -0.357737 -0.823720 Vib (Bot) 6 0.428435D+00 -0.368115 -0.847617 Vib (V=0) 0.579385D+01 0.762967 1.756796 Vib (V=0) 1 0.169223D+01 0.228460 0.526049 Vib (V=0) 2 0.152202D+01 0.182421 0.420039 Vib (V=0) 3 0.122135D+01 0.086839 0.199954 Vib (V=0) 4 0.121343D+01 0.084016 0.193455 Vib (V=0) 5 0.116524D+01 0.066415 0.152926 Vib (V=0) 6 0.115845D+01 0.063877 0.147083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240421D+08 7.380973 16.995318 Rotational 0.736482D+05 4.867162 11.207055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076150 -0.000000000 -0.000022585 2 6 0.000017453 -0.000000000 -0.000031283 3 8 0.000044981 -0.000000000 0.000035661 4 6 -0.000019367 -0.000019206 0.000007227 5 1 0.000014451 0.000002142 0.000000220 6 1 0.000004768 0.000003290 0.000002736 7 1 -0.000002740 0.000001650 -0.000005453 8 6 -0.000019367 0.000019206 0.000007227 9 1 0.000004768 -0.000003290 0.000002736 10 1 0.000014451 -0.000002142 0.000000220 11 1 -0.000002740 -0.000001650 -0.000005453 12 1 0.000009747 0.000003199 0.000004373 13 1 0.000009747 -0.000003199 0.000004373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076150 RMS 0.000018479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038145 RMS 0.000008010 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 --- 0.00164 0.00217 0.01939 0.02918 0.04423 Eigenvalues --- 0.04594 0.04669 0.04779 0.04884 0.09938 Eigenvalues --- 0.10187 0.11350 0.12679 0.12846 0.13011 Eigenvalues --- 0.13945 0.14734 0.15570 0.15800 0.22173 Eigenvalues --- 0.23961 0.26305 0.29853 0.31647 0.33332 Eigenvalues --- 0.33558 0.33701 0.33947 0.34250 0.34450 Eigenvalues --- 0.34758 0.34881 0.35824 Angle between quadratic step and forces= 47.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006890 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78337 -0.00000 0.00000 -0.00004 -0.00004 2.78333 R2 2.71006 0.00004 0.00000 0.00028 0.00028 2.71034 R3 2.06189 -0.00001 0.00000 -0.00004 -0.00004 2.06185 R4 2.06189 -0.00001 0.00000 -0.00004 -0.00004 2.06185 R5 2.72693 0.00000 0.00000 -0.00009 -0.00009 2.72684 R6 2.86256 0.00001 0.00000 0.00006 0.00006 2.86262 R7 2.86256 0.00001 0.00000 0.00006 0.00006 2.86262 R8 2.07261 -0.00001 0.00000 -0.00005 -0.00005 2.07256 R9 2.06726 -0.00000 0.00000 -0.00001 -0.00001 2.06725 R10 2.07240 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R11 2.06726 -0.00000 0.00000 -0.00001 -0.00001 2.06725 R12 2.07261 -0.00001 0.00000 -0.00005 -0.00005 2.07256 R13 2.07240 -0.00001 0.00000 -0.00002 -0.00002 2.07239 A1 2.09249 0.00000 0.00000 0.00003 0.00003 2.09252 A2 2.09249 0.00000 0.00000 0.00003 0.00003 2.09252 A3 2.01390 -0.00000 0.00000 -0.00013 -0.00013 2.01378 A4 2.01390 -0.00000 0.00000 -0.00013 -0.00013 2.01378 A5 2.00423 0.00000 0.00000 0.00011 0.00011 2.00434 A6 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A7 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A8 1.99820 -0.00001 0.00000 -0.00002 -0.00002 1.99818 A9 1.99820 -0.00001 0.00000 -0.00002 -0.00002 1.99818 A10 2.02642 0.00001 0.00000 -0.00002 -0.00002 2.02639 A11 1.93636 0.00000 0.00000 0.00004 0.00004 1.93640 A12 1.93360 -0.00000 0.00000 -0.00002 -0.00002 1.93358 A13 1.92727 -0.00000 0.00000 -0.00006 -0.00006 1.92721 A14 1.89582 0.00000 0.00000 0.00007 0.00007 1.89589 A15 1.88206 -0.00000 0.00000 -0.00001 -0.00001 1.88206 A16 1.88714 0.00000 0.00000 -0.00002 -0.00002 1.88711 A17 1.93360 -0.00000 0.00000 -0.00002 -0.00002 1.93358 A18 1.93636 0.00000 0.00000 0.00004 0.00004 1.93640 A19 1.92727 -0.00000 0.00000 -0.00006 -0.00006 1.92721 A20 1.89582 0.00000 0.00000 0.00007 0.00007 1.89589 A21 1.88714 0.00000 0.00000 -0.00002 -0.00002 1.88711 A22 1.88206 -0.00000 0.00000 -0.00001 -0.00001 1.88206 D1 0.02283 -0.00001 0.00000 -0.00026 -0.00026 0.02258 D2 -2.68915 -0.00001 0.00000 -0.00016 -0.00016 -2.68931 D3 2.68915 0.00001 0.00000 0.00016 0.00016 2.68931 D4 -0.02283 0.00001 0.00000 0.00026 0.00026 -0.02258 D5 -1.66158 0.00000 0.00000 0.00011 0.00011 -1.66147 D6 0.44559 0.00001 0.00000 0.00022 0.00022 0.44582 D7 2.53588 0.00001 0.00000 0.00014 0.00014 2.53601 D8 -2.82807 -0.00001 0.00000 -0.00005 -0.00005 -2.82812 D9 -0.72089 -0.00001 0.00000 0.00006 0.00006 -0.72083 D10 1.36939 -0.00001 0.00000 -0.00002 -0.00002 1.36937 D11 1.06539 -0.00000 0.00000 0.00003 0.00003 1.06542 D12 -3.11062 0.00000 0.00000 0.00014 0.00014 -3.11048 D13 -1.02033 0.00000 0.00000 0.00005 0.00005 -1.02028 D14 -0.44559 -0.00001 0.00000 -0.00022 -0.00022 -0.44582 D15 1.66158 -0.00000 0.00000 -0.00011 -0.00011 1.66147 D16 -2.53588 -0.00001 0.00000 -0.00014 -0.00014 -2.53601 D17 0.72089 0.00001 0.00000 -0.00006 -0.00006 0.72083 D18 2.82807 0.00001 0.00000 0.00005 0.00005 2.82812 D19 -1.36939 0.00001 0.00000 0.00002 0.00002 -1.36937 D20 3.11062 -0.00000 0.00000 -0.00014 -0.00014 3.11048 D21 -1.06539 0.00000 0.00000 -0.00003 -0.00003 -1.06542 D22 1.02033 -0.00000 0.00000 -0.00005 -0.00005 1.02028 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.560585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4729 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4341 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.443 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5148 -DE/DX = 0.0 ! ! R7 R(2,8) 1.5148 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0967 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0939 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0968 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,12) 119.8907 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.8907 -DE/DX = 0.0 ! ! A3 A(3,1,12) 115.3882 -DE/DX = 0.0 ! ! A4 A(3,1,13) 115.3882 -DE/DX = 0.0 ! ! A5 A(12,1,13) 114.834 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.7159 -DE/DX = 0.0 ! ! A7 A(1,2,8) 119.7159 -DE/DX = 0.0 ! ! A8 A(3,2,4) 114.4884 -DE/DX = 0.0 ! ! A9 A(3,2,8) 114.4884 -DE/DX = 0.0 ! ! A10 A(4,2,8) 116.1052 -DE/DX = 0.0 ! ! A11 A(2,4,5) 110.9453 -DE/DX = 0.0 ! ! A12 A(2,4,6) 110.7871 -DE/DX = 0.0 ! ! A13 A(2,4,7) 110.4247 -DE/DX = 0.0 ! ! A14 A(5,4,6) 108.6222 -DE/DX = 0.0 ! ! A15 A(5,4,7) 107.8343 -DE/DX = 0.0 ! ! A16 A(6,4,7) 108.125 -DE/DX = 0.0 ! ! A17 A(2,8,9) 110.7871 -DE/DX = 0.0 ! ! A18 A(2,8,10) 110.9453 -DE/DX = 0.0 ! ! A19 A(2,8,11) 110.4247 -DE/DX = 0.0 ! ! A20 A(9,8,10) 108.6222 -DE/DX = 0.0 ! ! A21 A(9,8,11) 108.125 -DE/DX = 0.0 ! ! A22 A(10,8,11) 107.8343 -DE/DX = 0.0 ! ! D1 D(12,1,2,4) 1.3082 -DE/DX = 0.0 ! ! D2 D(12,1,2,8) -154.0768 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 154.0768 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -1.3082 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) -95.2017 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 25.5307 -DE/DX = 0.0 ! ! D7 D(1,2,4,7) 145.2951 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -162.0364 -DE/DX = 0.0 ! ! D9 D(3,2,4,6) -41.3041 -DE/DX = 0.0 ! ! D10 D(3,2,4,7) 78.4603 -DE/DX = 0.0 ! ! D11 D(8,2,4,5) 61.0425 -DE/DX = 0.0 ! ! D12 D(8,2,4,6) -178.2251 -DE/DX = 0.0 ! ! D13 D(8,2,4,7) -58.4607 -DE/DX = 0.0 ! ! D14 D(1,2,8,9) -25.5307 -DE/DX = 0.0 ! ! D15 D(1,2,8,10) 95.2017 -DE/DX = 0.0 ! ! D16 D(1,2,8,11) -145.2951 -DE/DX = 0.0 ! ! D17 D(3,2,8,9) 41.3041 -DE/DX = 0.0 ! ! D18 D(3,2,8,10) 162.0364 -DE/DX = 0.0 ! ! D19 D(3,2,8,11) -78.4603 -DE/DX = 0.0 ! ! D20 D(4,2,8,9) 178.2251 -DE/DX = 0.0 ! ! D21 D(4,2,8,10) -61.0425 -DE/DX = 0.0 ! ! D22 D(4,2,8,11) 58.4607 -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 0.774518D+00 0.196863D+01 0.656664D+01 x -0.761745D+00 -0.193616D+01 -0.645834D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140083D+00 0.356055D+00 0.118767D+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 0.438940D+02 0.650443D+01 0.723715D+01 aniso 0.114652D+02 0.169897D+01 0.189036D+01 xx 0.372763D+02 0.552379D+01 0.614604D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.439227D+02 0.650868D+01 0.724188D+01 zx -0.460822D+00 -0.682868D-01 -0.759793D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.504831D+02 0.748082D+01 0.832353D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.03021836 0.00000000 0.00814332 6 2.77741044 -0.00000000 0.45546819 8 1.76285503 0.00000000 -2.07569779 6 4.09276505 -2.42897895 1.20656268 1 4.28394261 -2.56177111 3.26605922 1 3.03612103 -4.07369161 0.53426519 1 5.99443857 -2.50510767 0.38637980 6 4.09276505 2.42897895 1.20656268 1 3.03612103 4.07369161 0.53426519 1 4.28394261 2.56177111 3.26605922 1 5.99443857 2.50510767 0.38637980 1 -1.05159370 -1.73737470 0.25835268 1 -1.05159370 1.73737470 0.25835268 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.774518D+00 0.196863D+01 0.656664D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.774518D+00 0.196863D+01 0.656664D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.438940D+02 0.650443D+01 0.723715D+01 aniso 0.114652D+02 0.169897D+01 0.189036D+01 xx 0.498871D+02 0.739250D+01 0.822527D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.439227D+02 0.650868D+01 0.724188D+01 zx 0.277990D+01 0.411939D+00 0.458344D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.378723D+02 0.561210D+01 0.624430D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C4H8O1\BESSELMAN\11-Aug-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H8O 2,2-dimethyl oxirane\\0,1\C,-0.0013460107,0.,0.016506541\C,0 .0287757321,0.,1.4890959287\O,1.249018713,0.,0.7188142602\C,-0.2362396 761,-1.2853603044,2.2455590537\H,-1.2898072432,-1.3556308917,2.5421705 161\H,0.012526859,-2.1557047622,1.6312834765\H,0.3726324845,-1.3256458 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HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 3 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 12:04:46 2020.