Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127942/Gau-1678647.inp" -scrdir="/scratch/webmo-1704971/127942/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1678648. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Apr-2024 ****************************************** ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/9=10/99; --------------------- C4H4O furan C2v (MP2) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 O 3 B4 1 A3 2 D2 0 C 5 B5 3 A4 1 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 6 B8 7 A7 1 D6 0 Variables: B1 1.07775 B2 1.3552 B3 1.07613 B4 1.3627 B5 1.3627 B6 1.43299 B7 1.07775 B8 1.07613 A1 126.38115 A2 133.55828 A3 110.43256 A4 106.79157 A5 127.4472 A6 127.4472 A7 133.55828 D1 0. D2 180. D3 0. D4 180. D5 0. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,7) 1.433 estimate D2E/DX2 ! ! R4 R(3,4) 1.0761 estimate D2E/DX2 ! ! R5 R(3,5) 1.3627 estimate D2E/DX2 ! ! R6 R(5,6) 1.3627 estimate D2E/DX2 ! ! R7 R(6,7) 1.3552 estimate D2E/DX2 ! ! R8 R(6,9) 1.0761 estimate D2E/DX2 ! ! R9 R(7,8) 1.0778 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3811 estimate D2E/DX2 ! ! A2 A(2,1,7) 127.4472 estimate D2E/DX2 ! ! A3 A(3,1,7) 106.1717 estimate D2E/DX2 ! ! A4 A(1,3,4) 133.5583 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.4326 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.0092 estimate D2E/DX2 ! ! A7 A(3,5,6) 106.7916 estimate D2E/DX2 ! ! A8 A(5,6,7) 110.4326 estimate D2E/DX2 ! ! A9 A(5,6,9) 116.0092 estimate D2E/DX2 ! ! A10 A(7,6,9) 133.5583 estimate D2E/DX2 ! ! A11 A(1,7,6) 106.1717 estimate D2E/DX2 ! ! A12 A(1,7,8) 127.4472 estimate D2E/DX2 ! ! A13 A(6,7,8) 126.3811 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,7,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,7,8) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(4,3,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,5,6,7) 0.0 estimate D2E/DX2 ! ! D12 D(3,5,6,9) 180.0 estimate D2E/DX2 ! ! D13 D(5,6,7,1) 0.0 estimate D2E/DX2 ! ! D14 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,6,7,1) 180.0 estimate D2E/DX2 ! ! D16 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 48 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 1 0 0.000000 0.000000 1.077753 3 6 0 1.091057 0.000000 -0.803842 4 1 0 2.150643 0.000000 -0.615853 5 8 0 0.716622 0.000000 -2.114088 6 6 0 -0.645929 0.000000 -2.134137 7 6 0 -1.137668 0.000000 -0.871299 8 1 0 -2.178181 0.000000 -0.590437 9 1 0 -1.103549 0.000000 -3.108121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077753 0.000000 3 C 1.355200 2.175041 0.000000 4 H 2.237083 2.737438 1.076133 0.000000 5 O 2.232245 3.271299 1.362698 2.073915 0.000000 6 C 2.229745 3.276196 2.187876 3.182137 1.362698 7 C 1.432986 2.256787 2.229745 3.298217 2.232245 8 H 2.256787 2.743598 3.276196 4.328898 3.271299 9 H 3.298217 4.328898 3.182137 4.098922 2.073915 6 7 8 9 6 C 0.000000 7 C 1.355200 0.000000 8 H 2.175041 1.077753 0.000000 9 H 1.076133 2.237083 2.737438 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.716493 -0.955941 2 1 0 0.000000 1.371799 -1.811584 3 6 0 -0.000000 1.093938 0.345636 4 1 0 -0.000000 2.049461 0.840649 5 8 0 -0.000000 -0.000000 1.158191 6 6 0 -0.000000 -1.093938 0.345636 7 6 0 -0.000000 -0.716493 -0.955941 8 1 0 -0.000000 -1.371799 -1.811584 9 1 0 -0.000000 -2.049461 0.840649 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4816165 9.3174906 4.6994186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.0887305181 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 1.95D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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(RHF) = -228.690271047 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0012 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10719172D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3547812946D-01 E2= -0.1040288666D+00 alpha-beta T2 = 0.1905933193D+00 E2= -0.5827328353D+00 beta-beta T2 = 0.3547812946D-01 E2= -0.1040288666D+00 ANorm= 0.1123187241D+01 E2 = -0.7907905686D+00 EUMP2 = -0.22948106161571D+03 IDoAtm=111111111 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=102017797. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.68D-03 Max=6.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-03 Max=2.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=4.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.66D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.07D-05 Max=3.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-06 Max=7.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.91D-07 Max=3.10D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.08D-08 Max=7.44D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.86D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.07D-10 Max=2.39D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.91D-11 Max=3.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.62392 -11.28914 -11.28909 -11.23205 -11.23107 Alpha occ. eigenvalues -- -1.45947 -1.08703 -1.00718 -0.80899 -0.78319 Alpha occ. eigenvalues -- -0.74159 -0.63251 -0.61150 -0.57986 -0.56669 Alpha occ. eigenvalues -- -0.54291 -0.39824 -0.32097 Alpha virt. eigenvalues -- 0.06889 0.07778 0.08257 0.09758 0.10473 Alpha virt. eigenvalues -- 0.11973 0.12958 0.15033 0.15173 0.15470 Alpha virt. eigenvalues -- 0.15582 0.16499 0.19716 0.20671 0.22324 Alpha virt. eigenvalues -- 0.22464 0.26765 0.27119 0.28719 0.31221 Alpha virt. eigenvalues -- 0.31847 0.32736 0.35429 0.36315 0.38142 Alpha virt. eigenvalues -- 0.39261 0.42011 0.42463 0.50337 0.58313 Alpha virt. eigenvalues -- 0.60238 0.60954 0.65182 0.65405 0.67353 Alpha virt. eigenvalues -- 0.71003 0.73876 0.75455 0.76106 0.77253 Alpha virt. eigenvalues -- 0.78351 0.81325 0.86651 0.89126 0.90469 Alpha virt. eigenvalues -- 0.92451 0.93787 0.95184 0.95965 0.96504 Alpha virt. eigenvalues -- 0.99166 1.02396 1.07735 1.08068 1.12811 Alpha virt. eigenvalues -- 1.18565 1.21738 1.28149 1.33226 1.35175 Alpha virt. eigenvalues -- 1.36896 1.39900 1.40625 1.42734 1.47382 Alpha virt. eigenvalues -- 1.52250 1.53650 1.55308 1.62582 1.64635 Alpha virt. eigenvalues -- 1.69747 1.70191 1.74852 1.85196 1.86752 Alpha virt. eigenvalues -- 1.91610 2.01905 2.07208 2.08790 2.23706 Alpha virt. eigenvalues -- 2.35491 2.41949 2.43126 2.52955 2.55535 Alpha virt. eigenvalues -- 2.68508 2.68726 2.73438 2.81583 2.96657 Alpha virt. eigenvalues -- 3.00645 3.04280 3.08934 3.11526 3.14369 Alpha virt. eigenvalues -- 3.17881 3.21731 3.21940 3.38234 3.39488 Alpha virt. eigenvalues -- 3.43966 3.47922 3.49405 3.55909 3.59359 Alpha virt. eigenvalues -- 3.61253 3.71625 3.72478 3.74113 3.87566 Alpha virt. eigenvalues -- 3.87581 3.91413 3.93327 3.95733 3.97837 Alpha virt. eigenvalues -- 4.01309 4.02387 4.04513 4.07267 4.08041 Alpha virt. eigenvalues -- 4.09322 4.29973 4.30837 4.44432 4.45237 Alpha virt. eigenvalues -- 4.86427 5.02372 5.35388 5.54224 6.03734 Alpha virt. eigenvalues -- 6.49439 7.47419 7.49052 7.61033 7.88400 Alpha virt. eigenvalues -- 7.97575 24.89120 25.09228 25.27844 25.29147 Alpha virt. eigenvalues -- 51.65804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.756301 0.411023 0.650069 -0.020348 -0.048758 -0.039728 2 H 0.411023 0.530771 -0.029295 -0.001880 0.006675 0.000423 3 C 0.650069 -0.029295 4.889015 0.421312 0.170000 -0.170220 4 H -0.020348 -0.001880 0.421312 0.501700 -0.038945 0.010775 5 O -0.048758 0.006675 0.170000 -0.038945 8.264703 0.170000 6 C -0.039728 0.000423 -0.170220 0.010775 0.170000 4.889015 7 C 0.425462 -0.021556 -0.039728 -0.001560 -0.048758 0.650069 8 H -0.021556 -0.001502 0.000423 -0.000054 0.006675 -0.029295 9 H -0.001560 -0.000054 0.010775 -0.000181 -0.038945 0.421312 7 8 9 1 C 0.425462 -0.021556 -0.001560 2 H -0.021556 -0.001502 -0.000054 3 C -0.039728 0.000423 0.010775 4 H -0.001560 -0.000054 -0.000181 5 O -0.048758 0.006675 -0.038945 6 C 0.650069 -0.029295 0.421312 7 C 4.756301 0.411023 -0.020348 8 H 0.411023 0.530771 -0.001880 9 H -0.020348 -0.001880 0.501700 Mulliken charges: 1 1 C -0.110903 2 H 0.105394 3 C 0.097650 4 H 0.129182 5 O -0.442646 6 C 0.097650 7 C -0.110903 8 H 0.105394 9 H 0.129182 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005509 3 C 0.226832 5 O -0.442646 6 C 0.226832 7 C -0.005509 Electronic spatial extent (au): = 291.0305 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.8436 Tot= 0.8436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8892 YY= -23.9595 ZZ= -28.1877 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5437 YY= 4.3860 ZZ= 0.1577 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -3.0408 XYY= 0.0000 XXY= -0.0000 XXZ= 3.4678 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.9862 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.0421 YYYY= -162.9940 ZZZZ= -164.2924 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -43.3471 XXZZ= -37.1859 YYZZ= -47.0818 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.610887305181D+02 E-N=-8.575659072087D+02 KE= 2.284187490048D+02 Symmetry A1 KE= 1.434458288780D+02 Symmetry A2 KE= 2.240000612189D+00 Symmetry B1 KE= 6.154098696349D+00 Symmetry B2 KE= 7.657882081826D+01 Calling FoFJK, ICntrl= 10002127 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 -0.009084733 -0.000000000 0.004182795 2 1 0.000300057 0.000000000 0.001121967 3 6 0.005596725 0.000000000 -0.004355126 4 1 0.001336664 0.000000000 -0.000155264 5 8 0.002135768 -0.000000000 -0.002788705 6 6 0.002746143 0.000000000 -0.006538283 7 6 -0.001670795 -0.000000000 0.009860861 8 1 -0.001161394 0.000000000 0.000002694 9 1 -0.000198434 0.000000000 -0.001330940 ------------------------------------------------------------------- Cartesian Forces: Max 0.009860861 RMS 0.003438856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009771061 RMS 0.002347964 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01990 0.02169 0.02250 0.02420 0.02562 Eigenvalues --- 0.02585 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22904 0.36267 0.36267 0.36466 Eigenvalues --- 0.36466 0.38650 0.45927 0.49498 0.52881 Eigenvalues --- 0.53811 RFO step: Lambda=-4.10112861D-04 EMin= 1.98996205D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00549193 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 ClnCor: largest displacement from symmetrization is 2.56D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03666 0.00112 0.00000 0.00309 0.00309 2.03975 R2 2.56096 0.00977 0.00000 0.01817 0.01817 2.57913 R3 2.70795 -0.00161 0.00000 -0.00366 -0.00365 2.70430 R4 2.03360 0.00129 0.00000 0.00353 0.00353 2.03713 R5 2.57513 0.00155 0.00000 0.00276 0.00276 2.57788 R6 2.57513 0.00155 0.00000 0.00276 0.00276 2.57788 R7 2.56096 0.00977 0.00000 0.01817 0.01817 2.57913 R8 2.03360 0.00129 0.00000 0.00353 0.00353 2.03713 R9 2.03666 0.00112 0.00000 0.00309 0.00309 2.03975 A1 2.20577 -0.00004 0.00000 -0.00100 -0.00100 2.20477 A2 2.22437 0.00057 0.00000 0.00281 0.00281 2.22718 A3 1.85305 -0.00054 0.00000 -0.00182 -0.00181 1.85123 A4 2.33103 -0.00009 0.00000 0.00042 0.00042 2.33145 A5 1.92741 0.00096 0.00000 0.00407 0.00407 1.93148 A6 2.02474 -0.00087 0.00000 -0.00448 -0.00448 2.02026 A7 1.86386 -0.00084 0.00000 -0.00450 -0.00451 1.85936 A8 1.92741 0.00096 0.00000 0.00407 0.00407 1.93148 A9 2.02474 -0.00087 0.00000 -0.00448 -0.00448 2.02026 A10 2.33103 -0.00009 0.00000 0.00042 0.00042 2.33145 A11 1.85305 -0.00054 0.00000 -0.00182 -0.00181 1.85123 A12 2.22437 0.00057 0.00000 0.00281 0.00281 2.22718 A13 2.20577 -0.00004 0.00000 -0.00100 -0.00100 2.20477 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009771 0.000450 NO RMS Force 0.002348 0.000300 NO Maximum Displacement 0.011976 0.001800 NO RMS Displacement 0.005492 0.001200 NO Predicted change in Energy=-2.052252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004823 0.000000 0.004707 2 1 0 -0.001789 0.000000 1.084090 3 6 0 1.092506 0.000000 -0.806828 4 1 0 2.154348 0.000000 -0.620878 5 8 0 0.720628 0.000000 -2.119319 6 6 0 -0.643424 -0.000000 -2.136314 7 6 0 -1.140955 -0.000000 -0.865416 8 1 0 -2.183833 -0.000000 -0.587059 9 1 0 -1.099663 -0.000000 -3.113008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079388 0.000000 3 C 1.364815 2.184732 0.000000 4 H 2.247972 2.748790 1.078001 0.000000 5 O 2.244496 3.283857 1.364157 2.073856 0.000000 6 C 2.234229 3.283702 2.186546 3.181835 1.364157 7 C 1.431052 2.257936 2.234229 3.304364 2.244496 8 H 2.257936 2.748465 3.283702 4.338314 3.283857 9 H 3.304364 4.338314 3.181835 4.098695 2.073856 6 7 8 9 6 C 0.000000 7 C 1.364815 0.000000 8 H 2.184732 1.079388 0.000000 9 H 1.078001 2.247972 2.748790 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.715526 -0.962942 2 1 0 -0.000000 1.374232 -1.818035 3 6 0 0.000000 1.093273 0.348556 4 1 0 0.000000 2.049348 0.846560 5 8 0 0.000000 0.000000 1.164448 6 6 0 -0.000000 -1.093273 0.348556 7 6 0 -0.000000 -0.715526 -0.962942 8 1 0 -0.000000 -1.374232 -1.818035 9 1 0 -0.000000 -2.049348 0.846560 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4915208 9.2036785 4.6726919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6482021787 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 2.01D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127942/Gau-1678648.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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(RHF) = -228.689014452 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10593362D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3571278599D-01 E2= -0.1042263789D+00 alpha-beta T2 = 0.1918680746D+00 E2= -0.5837954316D+00 beta-beta T2 = 0.3571278599D-01 E2= -0.1042263789D+00 ANorm= 0.1123963365D+01 E2 = -0.7922481894D+00 EUMP2 = -0.22948126264141D+03 IDoAtm=111111111 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=102017797. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=6.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.30D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.89D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.15D-05 Max=3.22D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.62D-06 Max=7.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.20D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.18D-08 Max=7.49D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.47D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.99D-11 Max=3.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.001947345 -0.000000000 -0.000966073 2 1 0.000433146 0.000000000 -0.000092609 3 6 0.001955191 0.000000000 -0.000103478 4 1 -0.000015354 0.000000000 0.000083393 5 8 -0.001356209 -0.000000000 0.001770822 6 6 -0.000409618 0.000000000 -0.001914599 7 6 0.001440168 -0.000000000 0.001628301 8 1 -0.000023468 0.000000000 -0.000442313 9 1 -0.000076510 0.000000000 0.000036556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955191 RMS 0.000912866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305804 RMS 0.000447149 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.05D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7520D-02 Trust test= 9.80D-01 RLast= 2.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01989 0.02168 0.02252 0.02420 0.02562 Eigenvalues --- 0.02586 0.15598 0.16000 0.16000 0.16081 Eigenvalues --- 0.22000 0.24271 0.36267 0.36341 0.36466 Eigenvalues --- 0.36609 0.38233 0.45903 0.48154 0.52883 Eigenvalues --- 0.54261 RFO step: Lambda=-3.16420917D-05 EMin= 1.98933072D-02 Quartic linear search produced a step of -0.01138. Iteration 1 RMS(Cart)= 0.00168681 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03975 -0.00009 -0.00004 0.00002 -0.00001 2.03974 R2 2.57913 0.00037 -0.00021 0.00228 0.00207 2.58120 R3 2.70430 -0.00077 0.00004 -0.00227 -0.00223 2.70207 R4 2.03713 -0.00000 -0.00004 0.00031 0.00027 2.03740 R5 2.57788 -0.00030 -0.00003 -0.00029 -0.00032 2.57757 R6 2.57788 -0.00030 -0.00003 -0.00029 -0.00032 2.57757 R7 2.57913 0.00037 -0.00021 0.00228 0.00207 2.58120 R8 2.03713 -0.00000 -0.00004 0.00031 0.00027 2.03740 R9 2.03975 -0.00009 -0.00004 0.00002 -0.00001 2.03974 A1 2.20477 -0.00065 0.00001 -0.00376 -0.00374 2.20102 A2 2.22718 0.00023 -0.00003 0.00204 0.00201 2.22919 A3 1.85123 0.00042 0.00002 0.00172 0.00174 1.85297 A4 2.33145 0.00045 -0.00000 0.00183 0.00183 2.33327 A5 1.93148 -0.00108 -0.00005 -0.00430 -0.00434 1.92713 A6 2.02026 0.00062 0.00005 0.00247 0.00252 2.02278 A7 1.85936 0.00131 0.00005 0.00516 0.00522 1.86457 A8 1.93148 -0.00108 -0.00005 -0.00430 -0.00434 1.92713 A9 2.02026 0.00062 0.00005 0.00247 0.00252 2.02278 A10 2.33145 0.00045 -0.00000 0.00183 0.00183 2.33327 A11 1.85123 0.00042 0.00002 0.00172 0.00174 1.85297 A12 2.22718 0.00023 -0.00003 0.00204 0.00201 2.22919 A13 2.20477 -0.00065 0.00001 -0.00376 -0.00374 2.20102 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.004171 0.001800 NO RMS Displacement 0.001687 0.001200 NO Predicted change in Energy=-1.584956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005425 0.000000 0.004522 2 1 0 -0.000223 0.000000 1.083892 3 6 0 1.094191 0.000000 -0.805757 4 1 0 2.156191 0.000000 -0.619878 5 8 0 0.718937 0.000000 -2.117112 6 6 0 -0.644897 -0.000000 -2.137662 7 6 0 -1.140620 -0.000000 -0.864882 8 1 0 -2.184050 -0.000000 -0.588622 9 1 0 -1.101109 -0.000000 -3.114527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079382 0.000000 3 C 1.365910 2.183693 0.000000 4 H 2.249991 2.748264 1.078144 0.000000 5 O 2.241882 3.280795 1.363989 2.075429 0.000000 6 C 2.235594 3.285424 2.190525 3.185869 1.363989 7 C 1.429871 2.257925 2.235594 3.305902 2.241882 8 H 2.257925 2.750709 3.285424 4.340353 3.280795 9 H 3.305902 4.340353 3.185869 4.102838 2.075429 6 7 8 9 6 C 0.000000 7 C 1.365910 0.000000 8 H 2.183693 1.079382 0.000000 9 H 1.078144 2.249991 2.748264 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.714936 -0.962609 2 1 0 -0.000000 1.375354 -1.816372 3 6 0 -0.000000 1.095263 0.349283 4 1 0 -0.000000 2.051419 0.847439 5 8 0 0.000000 -0.000000 1.162221 6 6 0 -0.000000 -1.095263 0.349283 7 6 0 -0.000000 -0.714936 -0.962609 8 1 0 -0.000000 -1.375354 -1.816372 9 1 0 -0.000000 -2.051419 0.847439 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4723817 9.2196253 4.6721473 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6342147598 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 2.01D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127942/Gau-1678648.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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(RHF) = -228.688911393 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10583041D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3573735944D-01 E2= -0.1042545145D+00 alpha-beta T2 = 0.1919548027D+00 E2= -0.5838570106D+00 beta-beta T2 = 0.3573735944D-01 E2= -0.1042545145D+00 ANorm= 0.1124023808D+01 E2 = -0.7923660395D+00 EUMP2 = -0.22948127743262D+03 IDoAtm=111111111 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=102017797. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=6.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.29D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.89D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.15D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.59D-06 Max=7.39D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.20D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.11D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.18D-08 Max=7.45D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.17D-10 Max=2.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.02D-11 Max=3.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000657425 -0.000000000 -0.000479994 2 1 0.000115076 0.000000000 -0.000035907 3 6 -0.000377710 0.000000000 -0.000299616 4 1 -0.000171789 0.000000000 -0.000071673 5 8 -0.000049222 -0.000000000 0.000064270 6 6 0.000387695 0.000000000 0.000286579 7 6 0.000634733 -0.000000000 0.000509623 8 1 0.000004678 0.000000000 -0.000120457 9 1 0.000113964 0.000000000 0.000147175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657425 RMS 0.000264924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878783 RMS 0.000206149 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.48D-05 DEPred=-1.58D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 5.0454D-01 3.5534D-02 Trust test= 9.33D-01 RLast= 1.18D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01988 0.02167 0.02251 0.02419 0.02563 Eigenvalues --- 0.02586 0.13533 0.16000 0.16000 0.16072 Eigenvalues --- 0.22000 0.26750 0.36267 0.36314 0.36466 Eigenvalues --- 0.36609 0.40788 0.45931 0.47070 0.52881 Eigenvalues --- 0.57776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.98671703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06072 -0.06072 Iteration 1 RMS(Cart)= 0.00061761 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.40D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03974 -0.00004 -0.00000 -0.00008 -0.00008 2.03966 R2 2.58120 -0.00011 0.00013 0.00002 0.00014 2.58134 R3 2.70207 -0.00088 -0.00014 -0.00218 -0.00232 2.69975 R4 2.03740 -0.00018 0.00002 -0.00043 -0.00042 2.03698 R5 2.57757 -0.00045 -0.00002 -0.00082 -0.00084 2.57673 R6 2.57757 -0.00045 -0.00002 -0.00082 -0.00084 2.57673 R7 2.58120 -0.00011 0.00013 0.00002 0.00014 2.58134 R8 2.03740 -0.00018 0.00002 -0.00043 -0.00042 2.03698 R9 2.03974 -0.00004 -0.00000 -0.00008 -0.00008 2.03966 A1 2.20102 -0.00009 -0.00023 -0.00081 -0.00104 2.19999 A2 2.22919 0.00015 0.00012 0.00096 0.00108 2.23028 A3 1.85297 -0.00006 0.00011 -0.00015 -0.00005 1.85292 A4 2.33327 -0.00007 0.00011 -0.00010 0.00001 2.33328 A5 1.92713 0.00023 -0.00026 0.00068 0.00041 1.92755 A6 2.02278 -0.00016 0.00015 -0.00057 -0.00042 2.02236 A7 1.86457 -0.00034 0.00032 -0.00105 -0.00073 1.86384 A8 1.92713 0.00023 -0.00026 0.00068 0.00041 1.92755 A9 2.02278 -0.00016 0.00015 -0.00057 -0.00042 2.02236 A10 2.33327 -0.00007 0.00011 -0.00010 0.00001 2.33328 A11 1.85297 -0.00006 0.00011 -0.00015 -0.00005 1.85292 A12 2.22919 0.00015 0.00012 0.00096 0.00108 2.23028 A13 2.20102 -0.00009 -0.00023 -0.00081 -0.00104 2.19999 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.001523 0.001800 YES RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.993382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006046 -0.000000 0.004325 2 1 0 0.000324 0.000000 1.083646 3 6 0 1.093594 0.000000 -0.806051 4 1 0 2.155385 0.000000 -0.620267 5 8 0 0.718941 0.000000 -2.117117 6 6 0 -0.644457 -0.000000 -2.137162 7 6 0 -1.140268 -0.000000 -0.864335 8 1 0 -2.183955 -0.000000 -0.589215 9 1 0 -1.100524 -0.000000 -3.113850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079340 0.000000 3 C 1.365985 2.183161 0.000000 4 H 2.249866 2.747290 1.077922 0.000000 5 O 2.241901 3.280440 1.363546 2.074592 0.000000 6 C 2.234621 3.284713 2.189218 3.184350 1.363546 7 C 1.428646 2.257338 2.234621 3.304678 2.241901 8 H 2.257338 2.751279 3.284713 4.339451 3.280440 9 H 3.304678 4.339451 3.184350 4.101085 2.074592 6 7 8 9 6 C 0.000000 7 C 1.365985 0.000000 8 H 2.183161 1.079340 0.000000 9 H 1.077922 2.249866 2.747290 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.714323 -0.962733 2 1 0 0.000000 1.375640 -1.815748 3 6 0 -0.000000 1.094609 0.349250 4 1 0 -0.000000 2.050543 0.847354 5 8 0 -0.000000 0.000000 1.162323 6 6 0 -0.000000 -1.094609 0.349250 7 6 0 -0.000000 -0.714323 -0.962733 8 1 0 -0.000000 -1.375640 -1.815748 9 1 0 -0.000000 -2.050543 0.847354 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4832312 9.2189221 4.6746045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6758751700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 2.01D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127942/Gau-1678648.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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(RHF) = -228.688939259 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10599669D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3573274938D-01 E2= -0.1042603328D+00 alpha-beta T2 = 0.1919004029D+00 E2= -0.5838196437D+00 beta-beta T2 = 0.3573274938D-01 E2= -0.1042603328D+00 ANorm= 0.1123995508D+01 E2 = -0.7923403092D+00 EUMP2 = -0.22948127956789D+03 IDoAtm=111111111 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=102017797. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=6.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.29D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.59D-06 Max=7.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.10D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.16D-08 Max=7.42D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.01D-11 Max=3.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000032002 -0.000000000 -0.000038236 2 1 0.000048192 0.000000000 -0.000002494 3 6 -0.000079194 0.000000000 -0.000037446 4 1 -0.000014010 0.000000000 0.000017227 5 8 -0.000049224 -0.000000000 0.000064272 6 6 0.000056790 0.000000000 0.000066699 7 6 0.000028576 -0.000000000 -0.000040860 8 1 -0.000010151 0.000000000 -0.000047177 9 1 -0.000012981 0.000000000 0.000018015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079194 RMS 0.000034704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086160 RMS 0.000031380 Search for a local minimum. Step number 4 out of a maximum of 48 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= -2.14D-06 DEPred=-1.99D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-03 DXNew= 5.0454D-01 1.0774D-02 Trust test= 1.07D+00 RLast= 3.59D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01987 0.02166 0.02251 0.02419 0.02563 Eigenvalues --- 0.02586 0.12074 0.16000 0.16000 0.16148 Eigenvalues --- 0.22000 0.27907 0.36267 0.36378 0.36466 Eigenvalues --- 0.36560 0.42928 0.45921 0.47477 0.52881 Eigenvalues --- 0.53768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.32914440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13769 -0.12458 -0.01311 Iteration 1 RMS(Cart)= 0.00020038 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 -0.00000 -0.00001 0.00001 -0.00000 2.03965 R2 2.58134 -0.00009 0.00005 -0.00018 -0.00013 2.58121 R3 2.69975 0.00001 -0.00035 0.00032 -0.00003 2.69972 R4 2.03698 -0.00001 -0.00005 0.00002 -0.00003 2.03694 R5 2.57673 -0.00007 -0.00012 -0.00004 -0.00016 2.57656 R6 2.57673 -0.00007 -0.00012 -0.00004 -0.00016 2.57656 R7 2.58134 -0.00009 0.00005 -0.00018 -0.00013 2.58121 R8 2.03698 -0.00001 -0.00005 0.00002 -0.00003 2.03694 R9 2.03966 -0.00000 -0.00001 0.00001 -0.00000 2.03965 A1 2.19999 -0.00004 -0.00019 -0.00016 -0.00035 2.19964 A2 2.23028 0.00006 0.00018 0.00021 0.00039 2.23066 A3 1.85292 -0.00001 0.00002 -0.00006 -0.00004 1.85288 A4 2.33328 -0.00003 0.00002 -0.00018 -0.00016 2.33312 A5 1.92755 0.00002 -0.00000 0.00006 0.00006 1.92761 A6 2.02236 0.00001 -0.00002 0.00012 0.00010 2.02246 A7 1.86384 -0.00000 -0.00003 0.00000 -0.00003 1.86381 A8 1.92755 0.00002 -0.00000 0.00006 0.00006 1.92761 A9 2.02236 0.00001 -0.00002 0.00012 0.00010 2.02246 A10 2.33328 -0.00003 0.00002 -0.00018 -0.00016 2.33312 A11 1.85292 -0.00001 0.00002 -0.00006 -0.00004 1.85288 A12 2.23028 0.00006 0.00018 0.00021 0.00039 2.23066 A13 2.19999 -0.00004 -0.00019 -0.00016 -0.00035 2.19964 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.645630D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.366 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.4286 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0779 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3635 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3635 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.366 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.0779 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.0501 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.7854 -DE/DX = 0.0001 ! ! A3 A(3,1,7) 106.1646 -DE/DX = 0.0 ! ! A4 A(1,3,4) 133.687 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.4403 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.8726 -DE/DX = 0.0 ! ! A7 A(3,5,6) 106.7902 -DE/DX = 0.0 ! ! A8 A(5,6,7) 110.4403 -DE/DX = 0.0 ! ! A9 A(5,6,9) 115.8726 -DE/DX = 0.0 ! ! A10 A(7,6,9) 133.687 -DE/DX = 0.0 ! ! A11 A(1,7,6) 106.1646 -DE/DX = 0.0 ! ! A12 A(1,7,8) 127.7854 -DE/DX = 0.0001 ! ! A13 A(6,7,8) 126.0501 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,5,6,7) 0.0 -DE/DX = 0.0 ! ! D12 D(3,5,6,9) 180.0 -DE/DX = 0.0 ! ! D13 D(5,6,7,1) 0.0 -DE/DX = 0.0 ! ! D14 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,6,7,1) 180.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006046 -0.000000 0.004325 2 1 0 0.000324 -0.000000 1.083646 3 6 0 1.093594 0.000000 -0.806051 4 1 0 2.155385 0.000000 -0.620267 5 8 0 0.718941 0.000000 -2.117117 6 6 0 -0.644457 -0.000000 -2.137162 7 6 0 -1.140268 -0.000000 -0.864335 8 1 0 -2.183955 -0.000000 -0.589215 9 1 0 -1.100524 -0.000000 -3.113850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079340 0.000000 3 C 1.365985 2.183161 0.000000 4 H 2.249866 2.747290 1.077922 0.000000 5 O 2.241901 3.280440 1.363546 2.074592 0.000000 6 C 2.234621 3.284713 2.189218 3.184350 1.363546 7 C 1.428646 2.257338 2.234621 3.304678 2.241901 8 H 2.257338 2.751279 3.284713 4.339451 3.280440 9 H 3.304678 4.339451 3.184350 4.101085 2.074592 6 7 8 9 6 C 0.000000 7 C 1.365985 0.000000 8 H 2.183161 1.079340 0.000000 9 H 1.077922 2.249866 2.747290 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.714323 -0.962733 2 1 0 -0.000000 1.375640 -1.815748 3 6 0 -0.000000 1.094609 0.349250 4 1 0 -0.000000 2.050543 0.847354 5 8 0 -0.000000 -0.000000 1.162323 6 6 0 -0.000000 -1.094609 0.349250 7 6 0 -0.000000 -0.714323 -0.962733 8 1 0 -0.000000 -1.375640 -1.815748 9 1 0 -0.000000 -2.050543 0.847354 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4832312 9.2189221 4.6746045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.62580 -11.29108 -11.29103 -11.23412 -11.23312 Alpha occ. eigenvalues -- -1.45926 -1.08582 -1.00473 -0.80816 -0.78342 Alpha occ. eigenvalues -- -0.74067 -0.63198 -0.61162 -0.57720 -0.56915 Alpha occ. eigenvalues -- -0.54278 -0.39811 -0.31823 Alpha virt. eigenvalues -- 0.06893 0.07778 0.08247 0.09744 0.10393 Alpha virt. eigenvalues -- 0.11966 0.12973 0.15053 0.15189 0.15464 Alpha virt. eigenvalues -- 0.15534 0.16484 0.19521 0.20663 0.22339 Alpha virt. eigenvalues -- 0.22464 0.26780 0.26963 0.28664 0.31186 Alpha virt. eigenvalues -- 0.31821 0.32651 0.35408 0.36261 0.38007 Alpha virt. eigenvalues -- 0.39350 0.41923 0.42438 0.50162 0.58022 Alpha virt. eigenvalues -- 0.60158 0.60783 0.65041 0.65442 0.67357 Alpha virt. eigenvalues -- 0.71125 0.73786 0.75450 0.76167 0.77162 Alpha virt. eigenvalues -- 0.78148 0.81306 0.86165 0.89097 0.90281 Alpha virt. eigenvalues -- 0.92271 0.93729 0.95065 0.95768 0.96348 Alpha virt. eigenvalues -- 0.98980 1.02011 1.07599 1.08078 1.12524 Alpha virt. eigenvalues -- 1.18403 1.21746 1.27863 1.32978 1.35015 Alpha virt. eigenvalues -- 1.36749 1.39890 1.40538 1.42486 1.47158 Alpha virt. eigenvalues -- 1.51747 1.53270 1.55342 1.62013 1.64641 Alpha virt. eigenvalues -- 1.69599 1.69813 1.74731 1.85001 1.86727 Alpha virt. eigenvalues -- 1.91549 2.01602 2.06857 2.08364 2.23535 Alpha virt. eigenvalues -- 2.35018 2.41613 2.42995 2.52380 2.55219 Alpha virt. eigenvalues -- 2.67968 2.68006 2.73129 2.81327 2.96575 Alpha virt. eigenvalues -- 3.00250 3.04015 3.08753 3.11299 3.14035 Alpha virt. eigenvalues -- 3.17613 3.21490 3.21692 3.38065 3.39234 Alpha virt. eigenvalues -- 3.44955 3.47629 3.49636 3.56831 3.59043 Alpha virt. eigenvalues -- 3.60475 3.71431 3.72188 3.74154 3.86860 Alpha virt. eigenvalues -- 3.87474 3.91553 3.93645 3.95304 3.96369 Alpha virt. eigenvalues -- 4.00506 4.01098 4.04249 4.07689 4.07950 Alpha virt. eigenvalues -- 4.08767 4.30211 4.30456 4.43139 4.44304 Alpha virt. eigenvalues -- 4.85681 5.00417 5.34046 5.54074 6.03331 Alpha virt. eigenvalues -- 6.48528 7.47184 7.48832 7.60770 7.87990 Alpha virt. eigenvalues -- 7.97404 24.88978 25.09923 25.24781 25.26724 Alpha virt. eigenvalues -- 51.65513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757278 0.410143 0.645752 -0.019326 -0.048578 -0.040010 2 H 0.410143 0.529348 -0.028938 -0.001773 0.006528 0.000484 3 C 0.645752 -0.028938 4.899460 0.420190 0.171854 -0.174712 4 H -0.019326 -0.001773 0.420190 0.500180 -0.038753 0.010901 5 O -0.048578 0.006528 0.171854 -0.038753 8.257324 0.171854 6 C -0.040010 0.000484 -0.174712 0.010901 0.171854 4.899460 7 C 0.430333 -0.021008 -0.040010 -0.001831 -0.048578 0.645752 8 H -0.021008 -0.001531 0.000484 -0.000053 0.006528 -0.028938 9 H -0.001831 -0.000053 0.010901 -0.000184 -0.038753 0.420190 7 8 9 1 C 0.430333 -0.021008 -0.001831 2 H -0.021008 -0.001531 -0.000053 3 C -0.040010 0.000484 0.010901 4 H -0.001831 -0.000053 -0.000184 5 O -0.048578 0.006528 -0.038753 6 C 0.645752 -0.028938 0.420190 7 C 4.757278 0.410143 -0.019326 8 H 0.410143 0.529348 -0.001773 9 H -0.019326 -0.001773 0.500180 Mulliken charges: 1 1 C -0.112753 2 H 0.106799 3 C 0.095019 4 H 0.130649 5 O -0.439428 6 C 0.095019 7 C -0.112753 8 H 0.106799 9 H 0.130649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005954 3 C 0.225668 5 O -0.439428 6 C 0.225668 7 C -0.005954 Electronic spatial extent (au): = 292.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.8335 Tot= 0.8335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9839 YY= -23.9849 ZZ= -28.1700 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6043 YY= 4.3947 ZZ= 0.2096 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -2.9962 XYY= 0.0000 XXY= -0.0000 XXZ= 3.4993 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.9890 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3445 YYYY= -163.2340 ZZZZ= -165.7552 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -43.5546 XXZZ= -37.5457 YYZZ= -47.1667 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.606758751700D+02 E-N=-8.566637116371D+02 KE= 2.283466324574D+02 Symmetry A1 KE= 1.434251692703D+02 Symmetry A2 KE= 2.232471807150D+00 Symmetry B1 KE= 6.141490322725D+00 Symmetry B2 KE= 7.654750105722D+01 B after Tr= 0.000365 0.000000 -0.000476 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 O,3,B4,1,A3,2,D2,0 C,5,B5,3,A4,1,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,6,B8,7,A7,1,D6,0 Variables: B1=1.07933964 B2=1.3659855 B3=1.07792243 B4=1.36354566 B5=1.36354566 B6=1.42864553 B7=1.07933964 B8=1.07792243 A1=126.05008826 A2=133.68702511 A3=110.44033194 A4=106.79022961 A5=127.78535848 A6=127.78535848 A7=133.68702511 D1=0. D2=180. D3=0. D4=180. D5=0. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RMP2-FC\6-311+G(2d,p)\C4H4O1\BESSELMAN\06-Ap r-2024\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H4O furan C2v (MP2)\\0,1\C,-0.0060458075,0.,0.0043248025\H,0.000324457,0.,1.083 6456464\C,1.0935936564,0.,-0.8060512967\H,2.1553850235,0.,-0.620266850 4\O,0.71894114,0.,-2.1171166142\C,-0.644457179,0.,-2.1371615262\C,-1.1 402675379,0.,-0.8643345699\H,-2.1839548391,0.,-0.5892148108\H,-1.10052 39895,0.,-3.1138497223\\Version=ES64L-G16RevC.01\State=1-A1\HF=-228.68 89393\MP2=-229.4812796\RMSD=3.688e-09\RMSF=3.470e-05\Dipole=-0.1597755 ,0.,0.2086213\PG=C02V [C2(O1),SGV(C4H4)]\\@ The archive entry for this job was punched. I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 48.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 15:05:53 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127942/Gau-1678648.chk" --------------------- C4H4O furan C2v (MP2) --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0060458075,0.,0.0043248025 H,0,0.000324457,0.,1.0836456464 C,0,1.0935936564,0.,-0.8060512967 H,0,2.1553850235,0.,-0.6202668504 O,0,0.71894114,0.,-2.1171166142 C,0,-0.644457179,0.,-2.1371615262 C,0,-1.1402675379,0.,-0.8643345699 H,0,-2.1839548391,0.,-0.5892148108 H,0,-1.1005239895,0.,-3.1138497223 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.366 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4286 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0779 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3635 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3635 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.366 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0779 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.0501 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 127.7854 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 106.1646 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 133.687 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.4403 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.8726 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 106.7902 calculate D2E/DX2 analytically ! ! A8 A(5,6,7) 110.4403 calculate D2E/DX2 analytically ! ! A9 A(5,6,9) 115.8726 calculate D2E/DX2 analytically ! ! A10 A(7,6,9) 133.687 calculate D2E/DX2 analytically ! ! A11 A(1,7,6) 106.1646 calculate D2E/DX2 analytically ! ! A12 A(1,7,8) 127.7854 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 126.0501 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D13 D(5,6,7,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,6,7,1) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006046 -0.000000 0.004325 2 1 0 0.000324 -0.000000 1.083646 3 6 0 1.093594 0.000000 -0.806051 4 1 0 2.155385 0.000000 -0.620267 5 8 0 0.718941 0.000000 -2.117117 6 6 0 -0.644457 -0.000000 -2.137162 7 6 0 -1.140268 -0.000000 -0.864335 8 1 0 -2.183955 -0.000000 -0.589215 9 1 0 -1.100524 -0.000000 -3.113850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079340 0.000000 3 C 1.365985 2.183161 0.000000 4 H 2.249866 2.747290 1.077922 0.000000 5 O 2.241901 3.280440 1.363546 2.074592 0.000000 6 C 2.234621 3.284713 2.189218 3.184350 1.363546 7 C 1.428646 2.257338 2.234621 3.304678 2.241901 8 H 2.257338 2.751279 3.284713 4.339451 3.280440 9 H 3.304678 4.339451 3.184350 4.101085 2.074592 6 7 8 9 6 C 0.000000 7 C 1.365985 0.000000 8 H 2.183161 1.079340 0.000000 9 H 1.077922 2.249866 2.747290 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.714323 -0.962733 2 1 0 -0.000000 1.375640 -1.815748 3 6 0 -0.000000 1.094609 0.349250 4 1 0 -0.000000 2.050543 0.847354 5 8 0 0.000000 0.000000 1.162323 6 6 0 -0.000000 -1.094609 0.349250 7 6 0 -0.000000 -0.714323 -0.962733 8 1 0 -0.000000 -1.375640 -1.815748 9 1 0 -0.000000 -2.050543 0.847354 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4832312 9.2189221 4.6746045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6758751700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 2.01D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127942/Gau-1678648.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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(RHF) = -228.688939259 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10599669D+03 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 7951554 words. Estimated scratch disk usage= 64274455 words. Actual scratch disk usage= 58880535 words. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3573274843D-01 E2= -0.1042603318D+00 alpha-beta T2 = 0.1919004002D+00 E2= -0.5838196419D+00 beta-beta T2 = 0.3573274843D-01 E2= -0.1042603318D+00 ANorm= 0.1123995506D+01 E2 = -0.7923403056D+00 EUMP2 = -0.22948127956428D+03 G2DrvN: will do 10 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=111111111 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=102017797. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 8.46D-15 3.33D-09 XBig12= 1.81D+01 2.25D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.46D-15 3.33D-09 XBig12= 1.68D+00 2.56D-01. 27 vectors produced by pass 2 Test12= 8.46D-15 3.33D-09 XBig12= 2.78D-02 3.54D-02. 27 vectors produced by pass 3 Test12= 8.46D-15 3.33D-09 XBig12= 3.88D-04 4.31D-03. 27 vectors produced by pass 4 Test12= 8.46D-15 3.33D-09 XBig12= 6.13D-06 5.25D-04. 27 vectors produced by pass 5 Test12= 8.46D-15 3.33D-09 XBig12= 4.73D-08 3.50D-05. 27 vectors produced by pass 6 Test12= 8.46D-15 3.33D-09 XBig12= 2.68D-10 2.67D-06. 10 vectors produced by pass 7 Test12= 8.46D-15 3.33D-09 XBig12= 1.24D-12 2.38D-07. 3 vectors produced by pass 8 Test12= 8.46D-15 3.33D-09 XBig12= 8.34D-15 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 202 with 30 vectors. 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. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 12882888 In DefCFB: NBatch= 1 ICI= 18 ICA=141 LFMax= 24 Large arrays: LIAPS= 272794392 LIARS= 87071166 words. Semi-Direct transformation. ModeAB= 4 MOrb= 18 LenV= 104146506 LASXX= 33401709 LTotXX= 33401709 LenRXX= 67426191 LTotAB= 34024482 MaxLAS= 22077468 LenRXY= 0 NonZer= 100827900 LenScr= 152002048 LnRSAI= 22077468 LnScr1= 33882112 LExtra= 0 Total= 275387819 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3573274843D-01 E2= -0.1042603318D+00 alpha-beta T2 = 0.1919004002D+00 E2= -0.5838196419D+00 beta-beta T2 = 0.3573274843D-01 E2= -0.1042603318D+00 ANorm= 0.1589569688D+01 E2 = -0.7923403056D+00 EUMP2 = -0.22948127956428D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=6.26D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.29D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.59D-06 Max=7.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.10D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.16D-08 Max=7.42D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.01D-11 Max=3.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Would need an additional 103967412 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 342 NAB= 171 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 342 IRICut= 427 DoRegI=T DoRafI=T ISym2E=-1 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 342 NMatS0= 0 NMatT0= 171 NMatD0= 342 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff kept on since 100.00% of shell-pairs survive, threshold= 0.20 IRatSp=99. Discarding MO integrals. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.62580 -11.29108 -11.29103 -11.23412 -11.23312 Alpha occ. eigenvalues -- -1.45926 -1.08582 -1.00473 -0.80816 -0.78342 Alpha occ. eigenvalues -- -0.74067 -0.63198 -0.61162 -0.57720 -0.56915 Alpha occ. eigenvalues -- -0.54278 -0.39811 -0.31823 Alpha virt. eigenvalues -- 0.06893 0.07778 0.08247 0.09744 0.10393 Alpha virt. eigenvalues -- 0.11966 0.12973 0.15053 0.15189 0.15464 Alpha virt. eigenvalues -- 0.15534 0.16484 0.19521 0.20663 0.22339 Alpha virt. eigenvalues -- 0.22464 0.26780 0.26963 0.28664 0.31186 Alpha virt. eigenvalues -- 0.31821 0.32651 0.35408 0.36261 0.38007 Alpha virt. eigenvalues -- 0.39350 0.41923 0.42438 0.50162 0.58022 Alpha virt. eigenvalues -- 0.60158 0.60783 0.65041 0.65442 0.67357 Alpha virt. eigenvalues -- 0.71125 0.73786 0.75450 0.76167 0.77162 Alpha virt. eigenvalues -- 0.78148 0.81306 0.86165 0.89097 0.90281 Alpha virt. eigenvalues -- 0.92271 0.93729 0.95065 0.95768 0.96348 Alpha virt. eigenvalues -- 0.98980 1.02011 1.07599 1.08078 1.12524 Alpha virt. eigenvalues -- 1.18403 1.21746 1.27863 1.32978 1.35015 Alpha virt. eigenvalues -- 1.36749 1.39890 1.40538 1.42486 1.47158 Alpha virt. eigenvalues -- 1.51747 1.53270 1.55342 1.62013 1.64641 Alpha virt. eigenvalues -- 1.69599 1.69813 1.74731 1.85001 1.86727 Alpha virt. eigenvalues -- 1.91549 2.01602 2.06857 2.08364 2.23535 Alpha virt. eigenvalues -- 2.35018 2.41613 2.42995 2.52380 2.55219 Alpha virt. eigenvalues -- 2.67968 2.68006 2.73129 2.81327 2.96575 Alpha virt. eigenvalues -- 3.00250 3.04015 3.08753 3.11299 3.14035 Alpha virt. eigenvalues -- 3.17613 3.21490 3.21692 3.38065 3.39234 Alpha virt. eigenvalues -- 3.44955 3.47629 3.49636 3.56831 3.59043 Alpha virt. eigenvalues -- 3.60475 3.71431 3.72188 3.74154 3.86860 Alpha virt. eigenvalues -- 3.87474 3.91553 3.93645 3.95304 3.96369 Alpha virt. eigenvalues -- 4.00506 4.01098 4.04249 4.07689 4.07950 Alpha virt. eigenvalues -- 4.08767 4.30211 4.30456 4.43139 4.44304 Alpha virt. eigenvalues -- 4.85681 5.00417 5.34046 5.54074 6.03331 Alpha virt. eigenvalues -- 6.48528 7.47184 7.48832 7.60770 7.87990 Alpha virt. eigenvalues -- 7.97404 24.88978 25.09923 25.24781 25.26724 Alpha virt. eigenvalues -- 51.65512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757277 0.410143 0.645752 -0.019326 -0.048578 -0.040010 2 H 0.410143 0.529348 -0.028938 -0.001773 0.006528 0.000484 3 C 0.645752 -0.028938 4.899460 0.420190 0.171854 -0.174712 4 H -0.019326 -0.001773 0.420190 0.500180 -0.038753 0.010901 5 O -0.048578 0.006528 0.171854 -0.038753 8.257324 0.171854 6 C -0.040010 0.000484 -0.174712 0.010901 0.171854 4.899460 7 C 0.430333 -0.021008 -0.040010 -0.001831 -0.048578 0.645752 8 H -0.021008 -0.001531 0.000484 -0.000053 0.006528 -0.028938 9 H -0.001831 -0.000053 0.010901 -0.000184 -0.038753 0.420190 7 8 9 1 C 0.430333 -0.021008 -0.001831 2 H -0.021008 -0.001531 -0.000053 3 C -0.040010 0.000484 0.010901 4 H -0.001831 -0.000053 -0.000184 5 O -0.048578 0.006528 -0.038753 6 C 0.645752 -0.028938 0.420190 7 C 4.757277 0.410143 -0.019326 8 H 0.410143 0.529348 -0.001773 9 H -0.019326 -0.001773 0.500180 Mulliken charges: 1 1 C -0.112753 2 H 0.106799 3 C 0.095019 4 H 0.130649 5 O -0.439428 6 C 0.095019 7 C -0.112753 8 H 0.106799 9 H 0.130649 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005953 3 C 0.225668 5 O -0.439428 6 C 0.225668 7 C -0.005953 APT charges: 1 1 C -0.091386 2 H 0.085489 3 C 0.139598 4 H 0.093710 5 O -0.454822 6 C 0.139598 7 C -0.091386 8 H 0.085488 9 H 0.093710 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005897 3 C 0.233308 5 O -0.454822 6 C 0.233308 7 C -0.005897 Electronic spatial extent (au): = 292.2722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.8335 Tot= 0.8335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9839 YY= -23.9849 ZZ= -28.1700 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6043 YY= 4.3947 ZZ= 0.2096 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -2.9962 XYY= 0.0000 XXY= -0.0000 XXZ= 3.4993 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.9890 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3445 YYYY= -163.2340 ZZZZ= -165.7552 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -43.5546 XXZZ= -37.5457 YYZZ= -47.1667 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.606758751700D+02 E-N=-8.566637129406D+02 KE= 2.283466329892D+02 Symmetry A1 KE= 1.434251696611D+02 Symmetry A2 KE= 2.232471879300D+00 Symmetry B1 KE= 6.141490281653D+00 Symmetry B2 KE= 7.654750116717D+01 Exact polarizability: 33.213 0.000 54.694 0.000 0.000 50.994 Approx polarizability: 34.108 0.000 47.921 0.000 -0.000 50.498 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0007 0.0009 4.7486 7.5448 9.5057 Low frequencies --- 607.0102 626.3717 692.4992 Diagonal vibrational polarizability: 7.1975328 0.5950889 2.0754798 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 A2 B1 A2 Frequencies -- 607.0102 626.3717 692.4992 Red. masses -- 3.4345 3.7898 1.3361 Frc consts -- 0.7456 0.8761 0.3775 IR Inten -- 0.0000 20.6851 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 -0.00 0.11 0.00 -0.00 -0.01 0.00 -0.00 2 1 0.42 0.00 0.00 -0.06 0.00 -0.00 0.23 -0.00 -0.00 3 6 -0.16 0.00 0.00 -0.24 0.00 -0.00 -0.12 0.00 -0.00 4 1 -0.46 0.00 0.00 -0.62 0.00 -0.00 0.66 0.00 0.00 5 8 -0.00 -0.00 -0.00 0.29 0.00 0.00 0.00 -0.00 -0.00 6 6 0.16 0.00 -0.00 -0.24 -0.00 -0.00 0.12 -0.00 0.00 7 6 -0.29 -0.00 0.00 0.11 0.00 -0.00 0.01 0.00 0.00 8 1 -0.42 -0.00 0.00 -0.06 0.00 -0.00 -0.23 0.00 -0.00 9 1 0.46 0.00 -0.00 -0.62 -0.00 0.00 -0.66 -0.00 0.00 4 5 6 B1 B1 A2 Frequencies -- 747.7128 803.7679 810.4417 Red. masses -- 1.2375 1.2534 1.2216 Frc consts -- 0.4076 0.4771 0.4727 IR Inten -- 119.9818 0.0806 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.08 0.00 -0.00 -0.10 -0.00 0.00 2 1 0.51 -0.00 -0.00 0.51 -0.00 -0.00 0.67 -0.00 -0.00 3 6 -0.09 0.00 0.00 0.07 -0.00 -0.00 0.02 -0.00 -0.00 4 1 0.48 0.00 -0.00 -0.47 -0.00 0.00 -0.20 -0.00 -0.00 5 8 0.05 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.09 -0.00 -0.00 0.07 0.00 0.00 -0.02 -0.00 0.00 7 6 -0.03 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 -0.00 8 1 0.51 0.00 0.00 0.51 0.00 0.00 -0.67 0.00 -0.00 9 1 0.48 0.00 -0.00 -0.47 -0.00 -0.00 0.20 0.00 0.00 7 8 9 A1 B2 A1 Frequencies -- 880.7177 888.8807 1015.3822 Red. masses -- 4.7943 5.8751 1.5200 Frc consts -- 2.1910 2.7350 0.9233 IR Inten -- 14.2690 0.4972 41.6556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.16 -0.00 -0.26 0.30 -0.00 0.08 -0.01 2 1 0.00 0.36 0.13 0.00 -0.11 0.42 0.00 0.54 0.35 3 6 -0.00 -0.21 -0.07 0.00 0.15 0.18 -0.00 -0.08 0.03 4 1 0.00 -0.02 -0.45 -0.00 0.30 -0.08 0.00 -0.17 0.19 5 8 -0.00 0.00 0.38 0.00 0.14 -0.00 0.00 0.00 -0.11 6 6 0.00 0.21 -0.07 0.00 0.15 -0.18 -0.00 0.08 0.03 7 6 -0.00 0.02 -0.16 -0.00 -0.26 -0.30 0.00 -0.08 -0.01 8 1 -0.00 -0.36 0.13 0.00 -0.11 -0.42 0.00 -0.54 0.35 9 1 -0.00 0.02 -0.45 -0.00 0.30 0.08 -0.00 0.17 0.19 10 11 12 B2 A1 A1 Frequencies -- 1061.8871 1096.2460 1158.6776 Red. masses -- 1.5475 2.6394 1.9212 Frc consts -- 1.0281 1.8688 1.5196 IR Inten -- 1.3774 9.0100 0.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 -0.00 0.14 0.01 -0.00 0.11 -0.14 2 1 0.00 0.45 0.37 0.00 0.42 0.21 0.00 -0.07 -0.30 3 6 0.00 -0.12 -0.05 0.00 0.22 -0.06 0.00 0.05 0.05 4 1 0.00 0.04 -0.37 0.00 0.36 -0.29 0.00 -0.20 0.57 5 8 -0.00 0.09 0.00 -0.00 -0.00 0.08 -0.00 0.00 0.09 6 6 0.00 -0.12 0.05 0.00 -0.22 -0.06 0.00 -0.05 0.05 7 6 -0.00 0.02 -0.03 0.00 -0.14 0.01 -0.00 -0.11 -0.14 8 1 0.00 0.45 -0.37 -0.00 -0.42 0.21 0.00 0.07 -0.30 9 1 -0.00 0.04 0.37 0.00 -0.36 -0.29 -0.00 0.20 0.57 13 14 15 B2 B2 A1 Frequencies -- 1226.9931 1290.1889 1412.4373 Red. masses -- 3.1104 1.2762 3.2059 Frc consts -- 2.7590 1.2516 3.7682 IR Inten -- 29.1202 1.2223 5.6441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 -0.06 -0.03 -0.00 0.27 0.10 2 1 -0.00 -0.25 -0.22 0.00 0.32 0.27 -0.00 -0.35 -0.39 3 6 0.00 -0.16 0.12 -0.00 0.05 -0.07 0.00 -0.13 -0.02 4 1 0.00 -0.33 0.45 0.00 -0.24 0.50 0.00 0.02 -0.36 5 8 -0.00 0.29 -0.00 0.00 0.01 0.00 0.00 0.00 -0.02 6 6 0.00 -0.16 -0.12 -0.00 0.05 0.07 -0.00 0.13 -0.02 7 6 -0.00 0.01 0.01 -0.00 -0.06 0.03 0.00 -0.27 0.10 8 1 -0.00 -0.25 0.22 0.00 0.32 -0.27 0.00 0.35 -0.39 9 1 -0.00 -0.33 -0.45 0.00 -0.24 -0.50 -0.00 -0.02 -0.36 16 17 18 A1 B2 B2 Frequencies -- 1496.5389 1565.2601 3268.6119 Red. masses -- 2.9409 4.2816 1.0901 Frc consts -- 3.8807 6.1805 6.8619 IR Inten -- 17.8093 0.1673 1.2520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.14 0.00 0.09 0.28 -0.00 0.03 -0.05 2 1 0.00 0.04 -0.15 0.00 -0.45 -0.09 -0.00 -0.40 0.53 3 6 0.00 -0.00 0.25 -0.00 -0.03 -0.25 0.00 -0.02 -0.01 4 1 -0.00 0.41 -0.48 0.00 -0.32 0.19 0.00 0.21 0.11 5 8 -0.00 -0.00 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.25 0.00 -0.03 0.25 0.00 -0.02 0.01 7 6 -0.00 0.00 -0.14 -0.00 0.09 -0.28 -0.00 0.03 0.05 8 1 0.00 -0.04 -0.15 0.00 -0.45 0.09 0.00 -0.40 -0.53 9 1 0.00 -0.41 -0.48 0.00 -0.32 -0.19 -0.00 0.21 -0.11 19 20 21 A1 B2 A1 Frequencies -- 3278.6892 3298.7790 3305.2941 Red. masses -- 1.0950 1.1008 1.1094 Frc consts -- 6.9350 7.0578 7.1410 IR Inten -- 0.1672 0.0008 0.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 -0.00 -0.01 0.02 0.00 -0.02 0.03 2 1 0.00 -0.39 0.50 -0.00 0.14 -0.19 0.00 0.19 -0.25 3 6 -0.00 -0.02 -0.01 -0.00 -0.05 -0.03 0.00 -0.05 -0.03 4 1 0.00 0.28 0.14 -0.00 0.59 0.31 0.00 0.56 0.30 5 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 7 6 0.00 -0.04 -0.04 0.00 -0.01 -0.02 -0.00 0.02 0.03 8 1 -0.00 0.39 0.50 -0.00 0.14 0.19 0.00 -0.19 -0.25 9 1 0.00 -0.28 0.14 -0.00 0.59 -0.31 0.00 -0.56 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 190.308679 195.764882 386.073562 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.45512 0.44244 0.22435 Rotational constants (GHZ): 9.48323 9.21892 4.67460 Zero-point vibrational energy 182624.2 (Joules/Mol) 43.64824 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 873.35 901.21 996.35 1075.79 1156.44 (Kelvin) 1166.04 1267.16 1278.90 1460.91 1527.82 1577.25 1667.08 1765.37 1856.29 2032.18 2153.19 2252.06 4702.80 4717.30 4746.21 4755.58 Zero-point correction= 0.069558 (Hartree/Particle) Thermal correction to Energy= 0.073322 Thermal correction to Enthalpy= 0.074266 Thermal correction to Gibbs Free Energy= 0.043923 Sum of electronic and zero-point Energies= -229.411722 Sum of electronic and thermal Energies= -229.407958 Sum of electronic and thermal Enthalpies= -229.407014 Sum of electronic and thermal Free Energies= -229.437356 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.010 13.629 63.861 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 22.802 Vibrational 44.233 7.668 2.490 Vibration 1 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.626214D-20 -20.203278 -46.519766 Total V=0 0.618166D+12 11.791105 27.150023 Vib (Bot) 0.132284D-31 -31.878493 -73.402943 Vib (Bot) 1 0.244216D+00 -0.612225 -1.409700 Vib (V=0) 0.130584D+01 0.115890 0.266846 Vib (V=0) 1 0.105645D+01 0.023851 0.054919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220530D+08 7.343468 16.908961 Rotational 0.214658D+05 4.331747 9.974217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031965 -0.000000000 -0.000038236 2 1 0.000048193 0.000000000 -0.000002519 3 6 -0.000079193 0.000000000 -0.000037421 4 1 -0.000013994 -0.000000000 0.000017222 5 8 -0.000049213 -0.000000000 0.000064259 6 6 0.000056765 0.000000000 0.000066705 7 6 0.000028585 -0.000000000 -0.000040825 8 1 -0.000010127 0.000000000 -0.000047184 9 1 -0.000012981 0.000000000 0.000017999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079193 RMS 0.000034697 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086154 RMS 0.000031376 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 --- 0.00963 0.01223 0.01389 0.02493 0.05436 Eigenvalues --- 0.05520 0.09140 0.10003 0.10566 0.11482 Eigenvalues --- 0.21411 0.24581 0.32309 0.35843 0.37750 Eigenvalues --- 0.38020 0.38049 0.38399 0.43759 0.44982 Eigenvalues --- 0.52084 Angle between quadratic step and forces= 39.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029212 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.06D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 -0.00000 0.00000 -0.00000 -0.00000 2.03965 R2 2.58134 -0.00009 0.00000 -0.00015 -0.00015 2.58119 R3 2.69975 0.00001 0.00000 0.00005 0.00005 2.69980 R4 2.03698 -0.00001 0.00000 -0.00002 -0.00002 2.03696 R5 2.57673 -0.00007 0.00000 -0.00018 -0.00018 2.57654 R6 2.57673 -0.00007 0.00000 -0.00018 -0.00018 2.57654 R7 2.58134 -0.00009 0.00000 -0.00015 -0.00015 2.58119 R8 2.03698 -0.00001 0.00000 -0.00002 -0.00002 2.03696 R9 2.03966 -0.00000 0.00000 -0.00000 -0.00000 2.03965 A1 2.19999 -0.00004 0.00000 -0.00048 -0.00048 2.19951 A2 2.23028 0.00006 0.00000 0.00056 0.00056 2.23083 A3 1.85292 -0.00001 0.00000 -0.00007 -0.00007 1.85285 A4 2.33328 -0.00003 0.00000 -0.00028 -0.00028 2.33299 A5 1.92755 0.00002 0.00000 0.00010 0.00010 1.92765 A6 2.02236 0.00001 0.00000 0.00018 0.00018 2.02254 A7 1.86384 -0.00000 0.00000 -0.00006 -0.00006 1.86378 A8 1.92755 0.00002 0.00000 0.00010 0.00010 1.92765 A9 2.02236 0.00001 0.00000 0.00018 0.00018 2.02254 A10 2.33328 -0.00003 0.00000 -0.00028 -0.00028 2.33299 A11 1.85292 -0.00001 0.00000 -0.00007 -0.00007 1.85285 A12 2.23028 0.00006 0.00000 0.00056 0.00056 2.23083 A13 2.19999 -0.00004 0.00000 -0.00048 -0.00048 2.19951 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-9.018171D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.366 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.4286 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0779 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3635 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3635 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.366 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.0779 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.0501 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.7854 -DE/DX = 0.0001 ! ! A3 A(3,1,7) 106.1646 -DE/DX = 0.0 ! ! A4 A(1,3,4) 133.687 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.4403 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.8726 -DE/DX = 0.0 ! ! A7 A(3,5,6) 106.7902 -DE/DX = 0.0 ! ! A8 A(5,6,7) 110.4403 -DE/DX = 0.0 ! ! A9 A(5,6,9) 115.8726 -DE/DX = 0.0 ! ! A10 A(7,6,9) 133.687 -DE/DX = 0.0 ! ! A11 A(1,7,6) 106.1646 -DE/DX = 0.0 ! ! A12 A(1,7,8) 127.7854 -DE/DX = 0.0001 ! ! A13 A(6,7,8) 126.0501 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,5,6,7) 0.0 -DE/DX = 0.0 ! ! D12 D(3,5,6,9) 180.0 -DE/DX = 0.0 ! ! D13 D(5,6,7,1) 0.0 -DE/DX = 0.0 ! ! D14 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,6,7,1) 180.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.262777D+00 0.667911D+00 0.222791D+01 x -0.159776D+00 -0.406110D+00 -0.135464D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.208622D+00 0.530264D+00 0.176877D+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 0.463003D+02 0.686100D+01 0.763389D+01 aniso 0.198909D+02 0.294752D+01 0.327956D+01 xx 0.533261D+02 0.790211D+01 0.879229D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.332129D+02 0.492165D+01 0.547607D+01 zx 0.178602D+01 0.264660D+00 0.294474D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.523619D+02 0.775923D+01 0.863331D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00410116 -0.00000000 0.01343511 1 1.24560670 0.00000000 1.62539918 6 0.71453561 0.00000000 -2.46585300 1 2.52098828 0.00000000 -3.40713342 8 -1.35397555 -0.00000000 -4.00233862 6 -3.42248671 -0.00000000 -2.46585300 6 -2.70384994 -0.00000000 0.01343511 1 -3.95355780 -0.00000000 1.62539918 1 -5.22893938 -0.00000000 -3.40713342 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.262777D+00 0.667911D+00 0.222791D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.262777D+00 0.667911D+00 0.222791D+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 0.463003D+02 0.686100D+01 0.763389D+01 aniso 0.198909D+02 0.294752D+01 0.327956D+01 xx 0.546939D+02 0.810481D+01 0.901781D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.332129D+02 0.492165D+01 0.547607D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.509941D+02 0.755654D+01 0.840779D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RMP2-FC\6-311+G(2d,p)\C4H4O1\BESSELMAN\06-Ap r-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-3 11+G(2d,p) Freq\\C4H4O furan C2v (MP2)\\0,1\C,-0.0060458075,0.,0.00432 48025\H,0.000324457,0.,1.0836456464\C,1.0935936564,0.,-0.8060512967\H, 2.1553850235,0.,-0.6202668504\O,0.71894114,0.,-2.1171166142\C,-0.64445 7179,0.,-2.1371615262\C,-1.1402675379,0.,-0.8643345699\H,-2.1839548391 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IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 6 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 45.8 seconds. File lengths (MBytes): RWF= 2977 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 15:12:40 2024.