Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556611/Gau-30989.inp" -scrdir="/scratch/webmo-13362/556611/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30990. 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 31-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C4H4O2 diketene isomer ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 2 B3 3 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 4 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.53716 B2 1.20434 B3 1.35799 B4 1.51537 B5 1.34582 B6 0.97161 B7 1.10153 B8 1.11455 B9 1.11455 A1 134.17835 A2 134.83051 A3 81.44806 A4 133.64636 A5 107.66851 A6 134.98967 A7 113.59802 A8 113.59802 D1 -180. D2 -180. D3 180. D4 180. D5 0. D6 -67.48315 D7 67.48315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 estimate D2E/DX2 ! ! R2 R(1,5) 1.5154 estimate D2E/DX2 ! ! R3 R(1,9) 1.1146 estimate D2E/DX2 ! ! R4 R(1,10) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.2043 estimate D2E/DX2 ! ! R6 R(2,4) 1.358 estimate D2E/DX2 ! ! R7 R(4,5) 1.3427 estimate D2E/DX2 ! ! R8 R(4,8) 1.1015 estimate D2E/DX2 ! ! R9 R(5,6) 1.3458 estimate D2E/DX2 ! ! R10 R(6,7) 0.9716 estimate D2E/DX2 ! ! A1 A(2,1,5) 81.4481 estimate D2E/DX2 ! ! A2 A(2,1,9) 113.598 estimate D2E/DX2 ! ! A3 A(2,1,10) 113.598 estimate D2E/DX2 ! ! A4 A(5,1,9) 113.9888 estimate D2E/DX2 ! ! A5 A(5,1,10) 113.9888 estimate D2E/DX2 ! ! A6 A(9,1,10) 115.67 estimate D2E/DX2 ! ! A7 A(1,2,3) 134.1784 estimate D2E/DX2 ! ! A8 A(1,2,4) 90.9911 estimate D2E/DX2 ! ! A9 A(3,2,4) 134.8305 estimate D2E/DX2 ! ! A10 A(2,4,5) 95.0255 estimate D2E/DX2 ! ! A11 A(2,4,8) 134.9897 estimate D2E/DX2 ! ! A12 A(5,4,8) 129.9848 estimate D2E/DX2 ! ! A13 A(1,5,4) 92.5353 estimate D2E/DX2 ! ! A14 A(1,5,6) 133.6464 estimate D2E/DX2 ! ! A15 A(4,5,6) 133.8183 estimate D2E/DX2 ! ! A16 A(5,6,7) 107.6685 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -67.4832 estimate D2E/DX2 ! ! D4 D(9,1,2,4) 112.5168 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 67.4832 estimate D2E/DX2 ! ! D6 D(10,1,2,4) -112.5168 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,5,4) -112.0968 estimate D2E/DX2 ! ! D10 D(9,1,5,6) 67.9032 estimate D2E/DX2 ! ! D11 D(10,1,5,4) 112.0968 estimate D2E/DX2 ! ! D12 D(10,1,5,6) -67.9032 estimate D2E/DX2 ! ! D13 D(1,2,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,4,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,4,8) 0.0 estimate D2E/DX2 ! ! D17 D(2,4,5,1) 0.0 estimate D2E/DX2 ! ! D18 D(2,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(8,4,5,1) 180.0 estimate D2E/DX2 ! ! D20 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D21 D(1,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 58 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537157 3 8 0 0.863722 0.000000 2.376456 4 6 0 -1.357786 0.000000 1.560647 5 6 0 -1.498524 0.000000 0.225345 6 8 0 -2.561907 0.000000 -0.599550 7 1 0 -3.362349 0.000000 -0.048809 8 1 0 -2.122952 0.000000 2.353040 9 1 0 0.391131 0.943488 -0.446174 10 1 0 0.391131 -0.943488 -0.446174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537157 0.000000 3 O 2.528549 1.204342 0.000000 4 C 2.068623 1.357989 2.366568 0.000000 5 C 1.515372 1.991589 3.194916 1.342699 0.000000 6 O 2.631127 3.335999 4.537792 2.473128 1.345822 7 H 3.362704 3.717618 4.872534 2.570724 1.883881 8 H 3.169183 2.274333 2.986766 1.101529 2.217431 9 H 1.114551 2.230864 3.013429 2.824219 2.216281 10 H 1.114551 2.230864 3.013429 2.824219 2.216281 6 7 8 9 10 6 O 0.000000 7 H 0.971609 0.000000 8 H 2.985042 2.702773 0.000000 9 H 3.103889 3.890589 3.878966 0.000000 10 H 3.103889 3.890589 3.878966 1.886976 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170353 -1.128103 -0.000000 2 6 0 -1.080371 0.110734 0.000000 3 8 0 -2.273345 0.275813 0.000000 4 6 0 0.000000 0.933494 0.000000 5 6 0 0.903942 -0.059345 -0.000000 6 8 0 2.249302 -0.094614 -0.000000 7 1 0 2.568354 0.823117 -0.000000 8 1 0 0.147561 2.025094 0.000000 9 1 0 -0.221435 -1.719242 0.943488 10 1 0 -0.221435 -1.719242 -0.943488 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8903518 2.5668668 2.1736450 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.3596370216 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 8.72D-04 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22850468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -305.204042832 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22981 -19.11872 -10.28918 -10.25736 -10.20994 Alpha occ. eigenvalues -- -10.18642 -1.10654 -1.02668 -0.89646 -0.68734 Alpha occ. eigenvalues -- -0.64987 -0.54619 -0.52328 -0.48372 -0.46740 Alpha occ. eigenvalues -- -0.42212 -0.40910 -0.39665 -0.36366 -0.35835 Alpha occ. eigenvalues -- -0.25943 -0.23530 Alpha virt. eigenvalues -- -0.03019 0.03626 0.07056 0.11445 0.12929 Alpha virt. eigenvalues -- 0.15559 0.19126 0.20914 0.25182 0.31344 Alpha virt. eigenvalues -- 0.35658 0.41413 0.52047 0.52140 0.54421 Alpha virt. eigenvalues -- 0.57055 0.59336 0.60797 0.62680 0.68628 Alpha virt. eigenvalues -- 0.70901 0.74633 0.76187 0.80773 0.82618 Alpha virt. eigenvalues -- 0.84409 0.84811 0.87743 0.89695 0.93796 Alpha virt. eigenvalues -- 0.97585 1.05553 1.07483 1.09047 1.15260 Alpha virt. eigenvalues -- 1.21334 1.28271 1.28657 1.33910 1.43908 Alpha virt. eigenvalues -- 1.47348 1.58910 1.61555 1.65454 1.66266 Alpha virt. eigenvalues -- 1.75647 1.77157 1.79474 1.89479 1.92289 Alpha virt. eigenvalues -- 1.95731 2.03861 2.04895 2.06365 2.17804 Alpha virt. eigenvalues -- 2.22305 2.26304 2.32846 2.35947 2.36940 Alpha virt. eigenvalues -- 2.47959 2.53835 2.57377 2.61871 2.77635 Alpha virt. eigenvalues -- 2.82174 2.89175 2.98413 3.13778 3.19265 Alpha virt. eigenvalues -- 3.92863 4.07668 4.18845 4.30285 4.64303 Alpha virt. eigenvalues -- 4.77485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.534925 0.262618 -0.064830 -0.332200 0.325507 -0.032045 2 C 0.262618 4.459203 0.621284 0.368637 -0.044391 0.001112 3 O -0.064830 0.621284 7.989154 -0.074081 0.000285 -0.000040 4 C -0.332200 0.368637 -0.074081 5.377225 0.532375 -0.050952 5 C 0.325507 -0.044391 0.000285 0.532375 4.705711 0.303440 6 O -0.032045 0.001112 -0.000040 -0.050952 0.303440 8.120681 7 H 0.005432 -0.000500 0.000000 -0.006665 -0.025442 0.241149 8 H 0.022293 -0.037479 -0.000037 0.342889 -0.061201 -0.001323 9 H 0.334000 -0.012815 0.001813 0.000090 -0.025857 0.001115 10 H 0.334000 -0.012815 0.001813 0.000090 -0.025857 0.001115 7 8 9 10 1 C 0.005432 0.022293 0.334000 0.334000 2 C -0.000500 -0.037479 -0.012815 -0.012815 3 O 0.000000 -0.000037 0.001813 0.001813 4 C -0.006665 0.342889 0.000090 0.000090 5 C -0.025442 -0.061201 -0.025857 -0.025857 6 O 0.241149 -0.001323 0.001115 0.001115 7 H 0.354777 0.003105 -0.000144 -0.000144 8 H 0.003105 0.610925 -0.000577 -0.000577 9 H -0.000144 -0.000577 0.554996 -0.025487 10 H -0.000144 -0.000577 -0.025487 0.554996 Mulliken charges: 1 1 C -0.389700 2 C 0.395145 3 O -0.475360 4 C -0.157409 5 C 0.315430 6 O -0.584251 7 H 0.428433 8 H 0.121981 9 H 0.172866 10 H 0.172866 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043969 2 C 0.395145 3 O -0.475360 4 C -0.035428 5 C 0.315430 6 O -0.155818 Electronic spatial extent (au): = 529.8230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1636 Y= 0.8041 Z= 0.0000 Tot= 4.2405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1580 YY= -30.6297 ZZ= -33.1541 XY= 5.8834 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5108 YY= 4.0176 ZZ= 1.4932 XY= 5.8834 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.5792 YYY= 4.2797 ZZZ= -0.0000 XYY= 4.9502 XXY= 10.4982 XXZ= -0.0000 XZZ= -0.2948 YZZ= -1.7466 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.7712 YYYY= -138.4024 ZZZZ= -36.7781 XXXY= 46.7992 XXXZ= -0.0000 YYYX= 12.7898 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -90.3945 XXZZ= -79.2249 YYZZ= -29.0040 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.8779 N-N= 2.153596370216D+02 E-N=-1.144223166210D+03 KE= 3.028217103847D+02 Symmetry A' KE= 2.903610222070D+02 Symmetry A" KE= 1.246068817778D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011203726 -0.000000000 -0.035185099 2 6 0.059743097 -0.000000000 0.004259813 3 8 0.020831401 -0.000000000 0.010607164 4 6 -0.108916493 0.000000001 0.036316554 5 6 -0.010612779 -0.000000000 -0.012018930 6 8 0.018125206 -0.000000000 0.001946714 7 1 -0.001851353 0.000000000 -0.000149741 8 1 0.008885001 -0.000000000 -0.002714069 9 1 0.001296097 -0.015432475 -0.001531203 10 1 0.001296097 0.015432474 -0.001531203 ------------------------------------------------------------------- Cartesian Forces: Max 0.108916493 RMS 0.025718075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079441456 RMS 0.015020081 Search for a local minimum. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01023 0.01307 0.01640 0.02408 0.02738 Eigenvalues --- 0.05127 0.05998 0.07547 0.08745 0.16000 Eigenvalues --- 0.16000 0.23372 0.25000 0.25000 0.27856 Eigenvalues --- 0.29556 0.32123 0.32123 0.33514 0.49191 Eigenvalues --- 0.52045 0.53050 0.55920 1.02671 RFO step: Lambda=-2.44324336D-02 EMin= 1.02289959D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04722549 RMS(Int)= 0.00103757 Iteration 2 RMS(Cart)= 0.00138923 RMS(Int)= 0.00025284 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00025284 ClnCor: largest displacement from symmetrization is 2.03D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90481 0.02370 0.00000 0.06908 0.06852 2.97332 R2 2.86364 0.01707 0.00000 0.03115 0.03095 2.89459 R3 2.10620 -0.01200 0.00000 -0.03470 -0.03470 2.07149 R4 2.10620 -0.01200 0.00000 -0.03470 -0.03470 2.07149 R5 2.27588 0.02233 0.00000 0.02125 0.02125 2.29712 R6 2.56623 0.07944 0.00000 0.15503 0.15531 2.72153 R7 2.53733 0.02246 0.00000 0.04290 0.04347 2.58081 R8 2.08159 -0.00812 0.00000 -0.02259 -0.02259 2.05899 R9 2.54323 -0.01396 0.00000 -0.02392 -0.02392 2.51932 R10 1.83607 0.00144 0.00000 0.00260 0.00260 1.83867 A1 1.42154 0.00407 0.00000 -0.01131 -0.01225 1.40928 A2 1.98266 0.00171 0.00000 0.02506 0.02525 2.00791 A3 1.98266 0.00171 0.00000 0.02506 0.02525 2.00791 A4 1.98948 0.00177 0.00000 0.02569 0.02587 2.01535 A5 1.98948 0.00177 0.00000 0.02569 0.02587 2.01535 A6 2.01882 -0.00716 0.00000 -0.06627 -0.06624 1.95258 A7 2.34185 -0.00688 0.00000 -0.03286 -0.03275 2.30910 A8 1.58809 -0.00197 0.00000 0.00842 0.00819 1.59629 A9 2.35324 0.00885 0.00000 0.02444 0.02456 2.37779 A10 1.65851 -0.02310 0.00000 -0.06118 -0.06038 1.59813 A11 2.35601 0.00686 0.00000 0.00516 0.00476 2.36077 A12 2.26866 0.01624 0.00000 0.05602 0.05562 2.32428 A13 1.61505 0.02101 0.00000 0.06408 0.06444 1.67948 A14 2.33257 -0.02246 0.00000 -0.07560 -0.07578 2.25679 A15 2.33557 0.00145 0.00000 0.01152 0.01134 2.34691 A16 1.87917 0.00215 0.00000 0.01167 0.01167 1.89084 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.17780 0.00363 0.00000 0.02385 0.02378 -1.15402 D4 1.96379 0.00363 0.00000 0.02385 0.02378 1.98757 D5 1.17780 -0.00363 0.00000 -0.02385 -0.02378 1.15402 D6 -1.96379 -0.00363 0.00000 -0.02385 -0.02378 -1.98757 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 -1.95646 -0.00361 0.00000 -0.02317 -0.02309 -1.97955 D10 1.18513 -0.00361 0.00000 -0.02317 -0.02309 1.16204 D11 1.95646 0.00361 0.00000 0.02317 0.02309 1.97955 D12 -1.18513 0.00361 0.00000 0.02317 0.02309 -1.16204 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 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.079441 0.000450 NO RMS Force 0.015020 0.000300 NO Maximum Displacement 0.121703 0.001800 NO RMS Displacement 0.047124 0.001200 NO Predicted change in Energy=-1.299676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004447 -0.000000 -0.012567 2 6 0 0.017661 0.000000 1.560692 3 8 0 0.928125 0.000000 2.366112 4 6 0 -1.421386 0.000000 1.617627 5 6 0 -1.512653 0.000000 0.254975 6 8 0 -2.524335 0.000000 -0.613258 7 1 0 -3.358115 0.000000 -0.111754 8 1 0 -2.164426 0.000000 2.414533 9 1 0 0.391021 0.908109 -0.482211 10 1 0 0.391021 -0.908109 -0.482211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573414 0.000000 3 O 2.554956 1.215584 0.000000 4 C 2.159918 1.440174 2.465853 0.000000 5 C 1.531752 2.011656 3.227119 1.365704 0.000000 6 O 2.590494 3.344817 4.560276 2.488642 1.333164 7 H 3.355134 3.767352 4.950926 2.596474 1.881547 8 H 3.249049 2.343192 3.092930 1.089572 2.255770 9 H 1.096186 2.266608 3.037447 2.918699 2.234297 10 H 1.096186 2.266608 3.037447 2.918699 2.234297 6 7 8 9 10 6 O 0.000000 7 H 0.972983 0.000000 8 H 3.049106 2.794105 0.000000 9 H 3.056327 3.875296 3.968135 0.000000 10 H 3.056327 3.875296 3.968135 1.816219 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140161 0.113212 -0.000000 2 6 0 0.085210 1.100176 0.000000 3 8 0 0.158414 2.313554 0.000000 4 6 0 1.016890 0.001963 0.000000 5 6 0 0.000000 -0.909675 -0.000000 6 8 0 -0.060295 -2.241475 -0.000000 7 1 0 0.848490 -2.589044 -0.000000 8 1 0 2.102395 -0.092098 0.000000 9 1 0 -1.753738 0.135229 0.908109 10 1 0 -1.753738 0.135229 -0.908109 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1919842 2.5380586 2.1301755 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.6131031791 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.18D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/556611/Gau-30990.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.718861 -0.000000 -0.000000 0.695154 Ang= 88.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=22850468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -305.217782086 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010393588 0.000000000 -0.000013047 2 6 0.024359321 -0.000000000 0.007191232 3 8 -0.005148770 -0.000000000 -0.005408778 4 6 -0.021704400 0.000000000 -0.001166882 5 6 0.004065263 0.000000000 0.005162257 6 8 0.004361982 -0.000000000 -0.000776329 7 1 -0.000982454 -0.000000000 -0.001349541 8 1 0.003474539 -0.000000000 -0.001074254 9 1 0.000984054 -0.002372217 -0.001282328 10 1 0.000984054 0.002372217 -0.001282328 ------------------------------------------------------------------- Cartesian Forces: Max 0.024359321 RMS 0.006774025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015551511 RMS 0.003301445 Search for a local minimum. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-02 DEPred=-1.30D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 5.0454D-01 7.6968D-01 Trust test= 1.06D+00 RLast= 2.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01026 0.01337 0.01708 0.02408 0.02743 Eigenvalues --- 0.05111 0.05944 0.07444 0.08489 0.15790 Eigenvalues --- 0.16020 0.22989 0.24237 0.25141 0.27934 Eigenvalues --- 0.29681 0.32123 0.32399 0.33372 0.44560 Eigenvalues --- 0.53034 0.53083 0.55981 1.05141 RFO step: Lambda=-1.23019381D-03 EMin= 1.02585504D-02 Quartic linear search produced a step of 0.22935. Iteration 1 RMS(Cart)= 0.02502247 RMS(Int)= 0.00049677 Iteration 2 RMS(Cart)= 0.00057322 RMS(Int)= 0.00007132 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007132 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97332 0.00093 0.01571 -0.00810 0.00752 2.98084 R2 2.89459 -0.00444 0.00710 -0.03051 -0.02343 2.87116 R3 2.07149 -0.00106 -0.00796 0.00177 -0.00619 2.06530 R4 2.07149 -0.00106 -0.00796 0.00177 -0.00619 2.06530 R5 2.29712 -0.00744 0.00487 -0.01272 -0.00785 2.28927 R6 2.72153 0.01555 0.03562 0.01320 0.04885 2.77038 R7 2.58081 -0.00151 0.00997 -0.01009 -0.00002 2.58079 R8 2.05899 -0.00316 -0.00518 -0.00773 -0.01291 2.04608 R9 2.51932 -0.00118 -0.00549 0.00160 -0.00388 2.51543 R10 1.83867 0.00015 0.00060 -0.00011 0.00048 1.83915 A1 1.40928 0.00305 -0.00281 0.01302 0.00991 1.41920 A2 2.00791 -0.00005 0.00579 0.00519 0.01090 2.01880 A3 2.00791 -0.00005 0.00579 0.00519 0.01090 2.01880 A4 2.01535 -0.00008 0.00593 0.00434 0.01019 2.02554 A5 2.01535 -0.00008 0.00593 0.00434 0.01019 2.02554 A6 1.95258 -0.00157 -0.01519 -0.02112 -0.03622 1.91637 A7 2.30910 0.00134 -0.00751 0.00885 0.00133 2.31044 A8 1.59629 -0.00414 0.00188 -0.01559 -0.01371 1.58258 A9 2.37779 0.00281 0.00563 0.00674 0.01237 2.39017 A10 1.59813 -0.00312 -0.01385 0.00092 -0.01275 1.58538 A11 2.36077 -0.00030 0.00109 -0.01086 -0.00986 2.35091 A12 2.32428 0.00342 0.01276 0.00994 0.02261 2.34689 A13 1.67948 0.00422 0.01478 0.00165 0.01655 1.69603 A14 2.25679 -0.00844 -0.01738 -0.02474 -0.04218 2.21461 A15 2.34691 0.00422 0.00260 0.02309 0.02563 2.37254 A16 1.89084 0.00306 0.00268 0.02156 0.02424 1.91508 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.15402 0.00125 0.00545 0.01066 0.01618 -1.13784 D4 1.98757 0.00125 0.00545 0.01066 0.01618 2.00375 D5 1.15402 -0.00125 -0.00545 -0.01066 -0.01618 1.13784 D6 -1.98757 -0.00125 -0.00545 -0.01066 -0.01618 -2.00375 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 -1.97955 -0.00131 -0.00530 -0.01171 -0.01707 -1.99662 D10 1.16204 -0.00131 -0.00530 -0.01171 -0.01707 1.14497 D11 1.97955 0.00131 0.00530 0.01171 0.01707 1.99662 D12 -1.16204 0.00131 0.00530 0.01171 0.01707 -1.14497 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 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015552 0.000450 NO RMS Force 0.003301 0.000300 NO Maximum Displacement 0.107038 0.001800 NO RMS Displacement 0.025161 0.001200 NO Predicted change in Energy=-9.165765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023022 -0.000000 -0.004150 2 6 0 0.030809 0.000000 1.572326 3 8 0 0.953050 0.000000 2.357845 4 6 0 -1.433670 0.000000 1.639619 5 6 0 -1.516242 0.000000 0.276424 6 8 0 -2.498104 0.000000 -0.622352 7 1 0 -3.358984 0.000000 -0.168396 8 1 0 -2.159099 0.000000 2.443410 9 1 0 0.373864 0.894161 -0.491394 10 1 0 0.373864 -0.894161 -0.491394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577395 0.000000 3 O 2.555726 1.211432 0.000000 4 C 2.166081 1.466024 2.492445 0.000000 5 C 1.519352 2.018100 3.229507 1.365693 0.000000 6 O 2.551119 3.348435 4.559829 2.499907 1.331109 7 H 3.340003 3.810618 4.997553 2.641165 1.895669 8 H 3.248596 2.356795 3.113325 1.082740 2.260330 9 H 1.092909 2.275116 3.041898 2.933926 2.227459 10 H 1.092909 2.275116 3.041898 2.933926 2.227459 6 7 8 9 10 6 O 0.000000 7 H 0.973237 0.000000 8 H 3.084448 2.874240 0.000000 9 H 3.010793 3.852014 3.978505 0.000000 10 H 3.010793 3.852014 3.978505 1.788323 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119784 0.120163 -0.000000 2 6 0 0.109684 1.108386 -0.000000 3 8 0 0.185470 2.317445 -0.000000 4 6 0 1.041536 -0.023374 0.000000 5 6 0 -0.000000 -0.906732 0.000000 6 8 0 -0.130688 -2.231410 0.000000 7 1 0 0.748757 -2.648261 0.000000 8 1 0 2.119767 -0.122081 0.000000 9 1 0 -1.747696 0.145697 0.894161 10 1 0 -1.747696 0.145697 -0.894161 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1918452 2.5340645 2.1264500 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4534724620 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.21D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/556611/Gau-30990.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999950 0.000000 0.000000 0.009959 Ang= 1.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=22850468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -305.218981237 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004910116 0.000000000 0.002398720 2 6 0.008419414 -0.000000000 0.000784845 3 8 -0.003926394 0.000000000 -0.002096805 4 6 -0.003171529 -0.000000000 -0.003746042 5 6 0.002503766 0.000000000 0.004156151 6 8 0.000103430 -0.000000000 -0.001229629 7 1 0.000320614 -0.000000000 -0.000068364 8 1 -0.000516840 0.000000000 0.001077118 9 1 0.000588827 0.001469989 -0.000637998 10 1 0.000588827 -0.001469989 -0.000637998 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419414 RMS 0.002433785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004348691 RMS 0.001139732 Search for a local minimum. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-9.17D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2576D-01 Trust test= 1.31D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01021 0.01342 0.01764 0.02408 0.02746 Eigenvalues --- 0.05226 0.06042 0.07268 0.07886 0.15224 Eigenvalues --- 0.16117 0.19788 0.24222 0.25296 0.27786 Eigenvalues --- 0.29010 0.32123 0.32754 0.34266 0.42194 Eigenvalues --- 0.53045 0.53917 0.56264 1.04990 RFO step: Lambda=-1.19694825D-04 EMin= 1.02067034D-02 Quartic linear search produced a step of 0.20906. Iteration 1 RMS(Cart)= 0.00629973 RMS(Int)= 0.00002827 Iteration 2 RMS(Cart)= 0.00003130 RMS(Int)= 0.00001305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001305 ClnCor: largest displacement from symmetrization is 8.00D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98084 -0.00134 0.00157 -0.00427 -0.00269 2.97815 R2 2.87116 -0.00221 -0.00490 -0.00586 -0.01075 2.86041 R3 2.06530 0.00170 -0.00129 0.00639 0.00509 2.07039 R4 2.06530 0.00170 -0.00129 0.00639 0.00509 2.07039 R5 2.28927 -0.00435 -0.00164 -0.00341 -0.00505 2.28422 R6 2.77038 0.00305 0.01021 0.00370 0.01391 2.78429 R7 2.58079 -0.00263 -0.00000 -0.00486 -0.00488 2.57591 R8 2.04608 0.00115 -0.00270 0.00546 0.00276 2.04885 R9 2.51543 0.00056 -0.00081 0.00126 0.00045 2.51588 R10 1.83915 -0.00032 0.00010 -0.00072 -0.00062 1.83853 A1 1.41920 0.00082 0.00207 0.00153 0.00359 1.42278 A2 2.01880 -0.00027 0.00228 -0.00217 0.00008 2.01888 A3 2.01880 -0.00027 0.00228 -0.00217 0.00008 2.01888 A4 2.02554 -0.00022 0.00213 -0.00097 0.00113 2.02667 A5 2.02554 -0.00022 0.00213 -0.00097 0.00113 2.02667 A6 1.91637 0.00023 -0.00757 0.00362 -0.00393 1.91243 A7 2.31044 0.00178 0.00028 0.00627 0.00654 2.31698 A8 1.58258 -0.00139 -0.00287 -0.00203 -0.00489 1.57769 A9 2.39017 -0.00039 0.00259 -0.00424 -0.00166 2.38851 A10 1.58538 -0.00050 -0.00267 -0.00137 -0.00405 1.58133 A11 2.35091 -0.00010 -0.00206 -0.00023 -0.00228 2.34863 A12 2.34689 0.00059 0.00473 0.00160 0.00633 2.35322 A13 1.69603 0.00107 0.00346 0.00187 0.00535 1.70138 A14 2.21461 -0.00202 -0.00882 -0.00401 -0.01284 2.20178 A15 2.37254 0.00095 0.00536 0.00214 0.00749 2.38003 A16 1.91508 -0.00016 0.00507 -0.00446 0.00060 1.91569 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.13784 0.00011 0.00338 -0.00049 0.00291 -1.13493 D4 2.00375 0.00011 0.00338 -0.00049 0.00291 2.00666 D5 1.13784 -0.00011 -0.00338 0.00049 -0.00291 1.13493 D6 -2.00375 -0.00011 -0.00338 0.00049 -0.00291 -2.00666 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 -1.99662 -0.00006 -0.00357 0.00176 -0.00183 -1.99845 D10 1.14497 -0.00006 -0.00357 0.00176 -0.00183 1.14314 D11 1.99662 0.00006 0.00357 -0.00176 0.00183 1.99845 D12 -1.14497 0.00006 0.00357 -0.00176 0.00183 -1.14314 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 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004349 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.022312 0.001800 NO RMS Displacement 0.006308 0.001200 NO Predicted change in Energy=-9.517524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029334 -0.000000 -0.001986 2 6 0 0.035556 0.000000 1.572647 3 8 0 0.956161 0.000000 2.355964 4 6 0 -1.436123 0.000000 1.643467 5 6 0 -1.515984 0.000000 0.282696 6 8 0 -2.489558 0.000000 -0.625402 7 1 0 -3.354630 0.000000 -0.180203 8 1 0 -2.158943 0.000000 2.451568 9 1 0 0.367660 0.895124 -0.493406 10 1 0 0.367660 -0.895124 -0.493406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575969 0.000000 3 O 2.555607 1.208760 0.000000 4 C 2.164849 1.473383 2.496133 0.000000 5 C 1.513662 2.017734 3.226445 1.363113 0.000000 6 O 2.537982 3.347779 4.556482 2.501498 1.331349 7 H 3.330068 3.816523 5.001507 2.646968 1.896021 8 H 3.248871 2.363965 3.116571 1.084202 2.262168 9 H 1.095603 2.275987 3.044091 2.936173 2.225241 10 H 1.095603 2.275987 3.044091 2.936173 2.225241 6 7 8 9 10 6 O 0.000000 7 H 0.972908 0.000000 8 H 3.094681 2.890655 0.000000 9 H 2.997060 3.841196 3.982191 0.000000 10 H 2.997060 3.841196 3.982191 1.790249 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113251 0.121284 0.000000 2 6 0 0.113819 1.110211 -0.000000 3 8 0 0.195763 2.316189 -0.000000 4 6 0 1.046265 -0.030580 -0.000000 5 6 0 -0.000000 -0.904311 0.000000 6 8 0 -0.150729 -2.227099 0.000000 7 1 0 0.721760 -2.657581 0.000000 8 1 0 2.125823 -0.130826 -0.000000 9 1 0 -1.744427 0.148031 0.895124 10 1 0 -1.744427 0.148031 -0.895124 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2061824 2.5368389 2.1289021 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.5476245783 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.20D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/556611/Gau-30990.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002906 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=22850468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -305.219089976 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487801 0.000000000 0.000580670 2 6 0.001876538 -0.000000000 -0.000564492 3 8 -0.001030851 0.000000000 -0.000175486 4 6 -0.000317242 -0.000000000 -0.000719468 5 6 0.000884764 0.000000000 0.001297010 6 8 -0.000727898 -0.000000000 -0.000688962 7 1 -0.000002662 0.000000000 0.000003254 8 1 -0.000061323 0.000000000 0.000014159 9 1 -0.000066763 0.000221830 0.000126658 10 1 -0.000066763 -0.000221830 0.000126658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876538 RMS 0.000569791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001750 RMS 0.000293599 Search for a local minimum. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-04 DEPred=-9.52D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 8.4853D-01 8.9226D-02 Trust test= 1.14D+00 RLast= 2.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01017 0.01333 0.01782 0.02408 0.02747 Eigenvalues --- 0.05253 0.06072 0.07237 0.08062 0.15082 Eigenvalues --- 0.16155 0.19018 0.23950 0.25225 0.27891 Eigenvalues --- 0.28040 0.32123 0.32601 0.34209 0.40519 Eigenvalues --- 0.52013 0.53065 0.56371 1.01719 RFO step: Lambda=-8.20520371D-06 EMin= 1.01748605D-02 Quartic linear search produced a step of 0.14885. Iteration 1 RMS(Cart)= 0.00089580 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.69D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97815 -0.00067 -0.00040 -0.00179 -0.00220 2.97595 R2 2.86041 -0.00022 -0.00160 0.00025 -0.00135 2.85906 R3 2.07039 0.00010 0.00076 -0.00036 0.00040 2.07079 R4 2.07039 0.00010 0.00076 -0.00036 0.00040 2.07079 R5 2.28422 -0.00090 -0.00075 -0.00040 -0.00115 2.28308 R6 2.78429 0.00042 0.00207 0.00011 0.00218 2.78647 R7 2.57591 -0.00076 -0.00073 -0.00095 -0.00168 2.57423 R8 2.04885 0.00005 0.00041 -0.00027 0.00015 2.04899 R9 2.51588 0.00100 0.00007 0.00188 0.00194 2.51783 R10 1.83853 0.00000 -0.00009 0.00009 -0.00000 1.83853 A1 1.42278 0.00024 0.00053 0.00064 0.00118 1.42396 A2 2.01888 -0.00014 0.00001 -0.00101 -0.00100 2.01788 A3 2.01888 -0.00014 0.00001 -0.00101 -0.00100 2.01788 A4 2.02667 -0.00011 0.00017 -0.00064 -0.00048 2.02619 A5 2.02667 -0.00011 0.00017 -0.00064 -0.00048 2.02619 A6 1.91243 0.00022 -0.00059 0.00201 0.00143 1.91386 A7 2.31698 0.00075 0.00097 0.00233 0.00330 2.32029 A8 1.57769 -0.00029 -0.00073 -0.00034 -0.00107 1.57663 A9 2.38851 -0.00047 -0.00025 -0.00199 -0.00224 2.38627 A10 1.58133 0.00008 -0.00060 0.00050 -0.00010 1.58123 A11 2.34863 -0.00000 -0.00034 0.00030 -0.00004 2.34859 A12 2.35322 -0.00008 0.00094 -0.00080 0.00014 2.35336 A13 1.70138 -0.00004 0.00080 -0.00080 -0.00001 1.70137 A14 2.20178 0.00002 -0.00191 0.00121 -0.00070 2.20108 A15 2.38003 0.00002 0.00111 -0.00041 0.00070 2.38074 A16 1.91569 -0.00000 0.00009 0.00007 0.00016 1.91584 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.13493 -0.00002 0.00043 -0.00048 -0.00005 -1.13498 D4 2.00666 -0.00002 0.00043 -0.00048 -0.00005 2.00661 D5 1.13493 0.00002 -0.00043 0.00048 0.00005 1.13498 D6 -2.00666 0.00002 -0.00043 0.00048 0.00005 -2.00661 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 -1.99845 0.00005 -0.00027 0.00086 0.00059 -1.99786 D10 1.14314 0.00005 -0.00027 0.00086 0.00059 1.14373 D11 1.99845 -0.00005 0.00027 -0.00086 -0.00059 1.99786 D12 -1.14314 -0.00005 0.00027 -0.00086 -0.00059 -1.14373 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 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.003094 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-5.961291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029856 -0.000000 -0.001604 2 6 0 0.037193 0.000000 1.571775 3 8 0 0.955848 0.000000 2.356445 4 6 0 -1.435613 0.000000 1.643147 5 6 0 -1.515741 0.000000 0.283281 6 8 0 -2.489641 0.000000 -0.625975 7 1 0 -3.354989 0.000000 -0.181318 8 1 0 -2.158179 0.000000 2.451578 9 1 0 0.366722 0.895746 -0.492695 10 1 0 0.366722 -0.895746 -0.492695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574807 0.000000 3 O 2.555779 1.208153 0.000000 4 C 2.163645 1.474535 2.495572 0.000000 5 C 1.512949 2.017876 3.225951 1.362224 0.000000 6 O 2.537791 3.348880 4.556997 2.501977 1.332377 7 H 3.329985 3.818407 5.002355 2.648145 1.897019 8 H 3.247747 2.365104 3.115480 1.084280 2.261468 9 H 1.095813 2.274420 3.044179 2.934722 2.224448 10 H 1.095813 2.274420 3.044179 2.934722 2.224448 6 7 8 9 10 6 O 0.000000 7 H 0.972906 0.000000 8 H 3.095352 2.892144 0.000000 9 H 2.996487 3.840631 3.980733 0.000000 10 H 2.996487 3.840631 3.980733 1.791491 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112453 0.121546 -0.000000 2 6 0 0.112816 1.110856 -0.000000 3 8 0 0.197604 2.316030 -0.000000 4 6 0 1.045810 -0.030974 0.000000 5 6 0 -0.000000 -0.903863 0.000000 6 8 0 -0.152122 -2.227528 0.000000 7 1 0 0.719882 -2.658985 0.000000 8 1 0 2.125433 -0.131354 0.000000 9 1 0 -1.743103 0.148468 0.895746 10 1 0 -1.743103 0.148468 -0.895746 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2181011 2.5362134 2.1288639 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.5612125916 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.20D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/556611/Gau-30990.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000256 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22850468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -305.219096741 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202391 -0.000000000 0.000030585 2 6 0.000155334 -0.000000000 -0.000412755 3 8 -0.000083049 0.000000000 0.000097228 4 6 -0.000109352 0.000000000 0.000065282 5 6 0.000041809 0.000000000 0.000271661 6 8 -0.000160930 -0.000000000 -0.000191928 7 1 0.000054104 0.000000000 0.000058189 8 1 -0.000035802 0.000000000 -0.000014605 9 1 -0.000032253 0.000016697 0.000048172 10 1 -0.000032253 -0.000016697 0.000048172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412755 RMS 0.000118650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180587 RMS 0.000061937 Search for a local minimum. Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.77D-06 DEPred=-5.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-03 DXNew= 8.4853D-01 2.0118D-02 Trust test= 1.13D+00 RLast= 6.71D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01016 0.01327 0.01783 0.02408 0.02747 Eigenvalues --- 0.05258 0.06081 0.07236 0.07874 0.15192 Eigenvalues --- 0.15993 0.17556 0.22720 0.25172 0.27362 Eigenvalues --- 0.29038 0.32123 0.32824 0.34758 0.40199 Eigenvalues --- 0.51624 0.53084 0.55623 1.03648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.62268070D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20855 -0.20855 Iteration 1 RMS(Cart)= 0.00035319 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97595 -0.00018 -0.00046 -0.00033 -0.00079 2.97516 R2 2.85906 0.00013 -0.00028 0.00061 0.00033 2.85939 R3 2.07079 -0.00002 0.00008 -0.00011 -0.00003 2.07076 R4 2.07079 -0.00002 0.00008 -0.00011 -0.00003 2.07076 R5 2.28308 0.00000 -0.00024 0.00015 -0.00009 2.28299 R6 2.78647 0.00009 0.00045 -0.00014 0.00031 2.78678 R7 2.57423 -0.00009 -0.00035 0.00003 -0.00032 2.57391 R8 2.04899 0.00001 0.00003 0.00001 0.00005 2.04904 R9 2.51783 0.00017 0.00041 0.00003 0.00044 2.51826 R10 1.83853 -0.00002 -0.00000 -0.00005 -0.00005 1.83848 A1 1.42396 -0.00003 0.00025 -0.00037 -0.00012 1.42384 A2 2.01788 -0.00001 -0.00021 -0.00004 -0.00025 2.01763 A3 2.01788 -0.00001 -0.00021 -0.00004 -0.00025 2.01763 A4 2.02619 -0.00000 -0.00010 -0.00005 -0.00015 2.02604 A5 2.02619 -0.00000 -0.00010 -0.00005 -0.00015 2.02604 A6 1.91386 0.00004 0.00030 0.00035 0.00065 1.91450 A7 2.32029 0.00011 0.00069 -0.00004 0.00065 2.32093 A8 1.57663 0.00007 -0.00022 0.00053 0.00031 1.57694 A9 2.38627 -0.00018 -0.00047 -0.00049 -0.00095 2.38532 A10 1.58123 -0.00006 -0.00002 -0.00029 -0.00032 1.58091 A11 2.34859 0.00007 -0.00001 0.00041 0.00040 2.34899 A12 2.35336 -0.00001 0.00003 -0.00011 -0.00008 2.35328 A13 1.70137 0.00002 -0.00000 0.00013 0.00013 1.70150 A14 2.20108 0.00003 -0.00015 0.00017 0.00003 2.20111 A15 2.38074 -0.00005 0.00015 -0.00031 -0.00016 2.38058 A16 1.91584 -0.00014 0.00003 -0.00098 -0.00095 1.91489 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.13498 -0.00002 -0.00001 -0.00022 -0.00023 -1.13522 D4 2.00661 -0.00002 -0.00001 -0.00022 -0.00023 2.00638 D5 1.13498 0.00002 0.00001 0.00022 0.00023 1.13522 D6 -2.00661 0.00002 0.00001 0.00022 0.00023 -2.00638 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 -1.99786 0.00002 0.00012 0.00022 0.00034 -1.99752 D10 1.14373 0.00002 0.00012 0.00022 0.00034 1.14407 D11 1.99786 -0.00002 -0.00012 -0.00022 -0.00034 1.99752 D12 -1.14373 -0.00002 -0.00012 -0.00022 -0.00034 -1.14407 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 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-4.311315D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5748 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.5129 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2082 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4745 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3622 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3324 -DE/DX = 0.0002 ! ! R10 R(6,7) 0.9729 -DE/DX = 0.0 ! ! A1 A(2,1,5) 81.5867 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.616 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.616 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.0921 -DE/DX = 0.0 ! ! A5 A(5,1,10) 116.0921 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 132.9425 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 90.3342 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 136.7233 -DE/DX = -0.0002 ! ! A10 A(2,4,5) 90.5978 -DE/DX = -0.0001 ! ! A11 A(2,4,8) 134.5643 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 134.8379 -DE/DX = 0.0 ! ! A13 A(1,5,4) 97.4813 -DE/DX = 0.0 ! ! A14 A(1,5,6) 126.1125 -DE/DX = 0.0 ! ! A15 A(4,5,6) 136.4062 -DE/DX = -0.0001 ! ! A16 A(5,6,7) 109.7697 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -65.0297 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) 114.9703 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.0297 -DE/DX = 0.0 ! ! D6 D(10,1,2,4) -114.9703 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -114.4691 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 65.5309 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 114.4691 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -65.5309 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(2,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(8,4,5,1) 180.0 -DE/DX = 0.0 ! ! D20 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029856 -0.000000 -0.001604 2 6 0 0.037193 0.000000 1.571775 3 8 0 0.955848 0.000000 2.356445 4 6 0 -1.435613 0.000000 1.643147 5 6 0 -1.515741 0.000000 0.283281 6 8 0 -2.489641 0.000000 -0.625975 7 1 0 -3.354989 0.000000 -0.181318 8 1 0 -2.158179 0.000000 2.451578 9 1 0 0.366722 0.895746 -0.492695 10 1 0 0.366722 -0.895746 -0.492695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574807 0.000000 3 O 2.555779 1.208153 0.000000 4 C 2.163645 1.474535 2.495572 0.000000 5 C 1.512949 2.017876 3.225951 1.362224 0.000000 6 O 2.537791 3.348880 4.556997 2.501977 1.332377 7 H 3.329985 3.818407 5.002355 2.648145 1.897019 8 H 3.247747 2.365104 3.115480 1.084280 2.261468 9 H 1.095813 2.274420 3.044179 2.934722 2.224448 10 H 1.095813 2.274420 3.044179 2.934722 2.224448 6 7 8 9 10 6 O 0.000000 7 H 0.972906 0.000000 8 H 3.095352 2.892144 0.000000 9 H 2.996487 3.840631 3.980733 0.000000 10 H 2.996487 3.840631 3.980733 1.791491 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112453 0.121546 -0.000000 2 6 0 0.112816 1.110856 -0.000000 3 8 0 0.197604 2.316030 -0.000000 4 6 0 1.045810 -0.030974 0.000000 5 6 0 -0.000000 -0.903863 0.000000 6 8 0 -0.152122 -2.227528 0.000000 7 1 0 0.719882 -2.658985 0.000000 8 1 0 2.125433 -0.131354 0.000000 9 1 0 -1.743103 0.148468 0.895746 10 1 0 -1.743103 0.148468 -0.895746 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2181011 2.5362134 2.1288639 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22611 -19.12753 -10.28862 -10.27275 -10.20354 Alpha occ. eigenvalues -- -10.19631 -1.10683 -1.02712 -0.87157 -0.68742 Alpha occ. eigenvalues -- -0.64810 -0.53595 -0.52456 -0.47352 -0.46755 Alpha occ. eigenvalues -- -0.41594 -0.40571 -0.39406 -0.36959 -0.36107 Alpha occ. eigenvalues -- -0.25606 -0.23745 Alpha virt. eigenvalues -- -0.02251 0.03832 0.05334 0.12191 0.13762 Alpha virt. eigenvalues -- 0.14341 0.19506 0.20789 0.25577 0.31081 Alpha virt. eigenvalues -- 0.32640 0.40144 0.52156 0.52536 0.54036 Alpha virt. eigenvalues -- 0.56924 0.59305 0.59521 0.61969 0.68952 Alpha virt. eigenvalues -- 0.69150 0.73843 0.75834 0.79862 0.82562 Alpha virt. eigenvalues -- 0.84218 0.85390 0.88276 0.91044 0.94299 Alpha virt. eigenvalues -- 0.96271 1.02379 1.05729 1.10650 1.13181 Alpha virt. eigenvalues -- 1.21935 1.27175 1.29291 1.32682 1.44237 Alpha virt. eigenvalues -- 1.44455 1.57944 1.61124 1.66517 1.66523 Alpha virt. eigenvalues -- 1.71833 1.73656 1.78218 1.88627 1.90500 Alpha virt. eigenvalues -- 1.93676 1.97272 2.00055 2.04834 2.16449 Alpha virt. eigenvalues -- 2.19985 2.26524 2.30789 2.31235 2.35858 Alpha virt. eigenvalues -- 2.45619 2.54187 2.57902 2.59836 2.72978 Alpha virt. eigenvalues -- 2.77651 2.87689 2.96901 3.08992 3.10364 Alpha virt. eigenvalues -- 3.91119 4.04094 4.17540 4.30039 4.62525 Alpha virt. eigenvalues -- 4.74926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.470060 0.259865 -0.060509 -0.289333 0.341892 -0.038798 2 C 0.259865 4.489074 0.601386 0.358233 -0.056582 0.000670 3 O -0.060509 0.601386 7.979682 -0.062598 -0.000657 -0.000038 4 C -0.289333 0.358233 -0.062598 5.356352 0.545434 -0.052295 5 C 0.341892 -0.056582 -0.000657 0.545434 4.676046 0.305359 6 O -0.038798 0.000670 -0.000038 -0.052295 0.305359 8.121443 7 H 0.006077 -0.000492 0.000002 -0.007030 -0.023203 0.239352 8 H 0.016630 -0.030567 0.000444 0.347400 -0.051216 -0.000745 9 H 0.342212 -0.011933 0.001379 0.000590 -0.025029 0.001376 10 H 0.342212 -0.011933 0.001379 0.000590 -0.025029 0.001376 7 8 9 10 1 C 0.006077 0.016630 0.342212 0.342212 2 C -0.000492 -0.030567 -0.011933 -0.011933 3 O 0.000002 0.000444 0.001379 0.001379 4 C -0.007030 0.347400 0.000590 0.000590 5 C -0.023203 -0.051216 -0.025029 -0.025029 6 O 0.239352 -0.000745 0.001376 0.001376 7 H 0.358466 0.001834 -0.000146 -0.000146 8 H 0.001834 0.582010 -0.000384 -0.000384 9 H -0.000146 -0.000384 0.550603 -0.033813 10 H -0.000146 -0.000384 -0.033813 0.550603 Mulliken charges: 1 1 C -0.390306 2 C 0.402279 3 O -0.460469 4 C -0.197342 5 C 0.312986 6 O -0.577698 7 H 0.425286 8 H 0.134977 9 H 0.175144 10 H 0.175144 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040018 2 C 0.402279 3 O -0.460469 4 C -0.062365 5 C 0.312986 6 O -0.152413 Electronic spatial extent (au): = 538.7494 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9133 Y= -4.2388 Z= 0.0000 Tot= 4.3360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4109 YY= -39.0032 ZZ= -33.6038 XY= -5.4127 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9284 YY= -4.6639 ZZ= 0.7355 XY= -5.4127 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2088 YYY= -38.7530 ZZZ= 0.0000 XYY= 11.0642 XXY= -3.8888 XXZ= -0.0000 XZZ= -1.9866 YZZ= 0.2441 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3130 YYYY= -456.2886 ZZZZ= -36.9096 XXXY= -11.4793 XXXZ= 0.0000 YYYX= -45.8434 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -94.2844 XXZZ= -30.5515 YYZZ= -80.0113 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.7041 N-N= 2.125612125916D+02 E-N=-1.138433940764D+03 KE= 3.025114640737D+02 Symmetry A' KE= 2.900621373891D+02 Symmetry A" KE= 1.244932668455D+01 B after Tr= -0.024313 0.000000 -0.017229 Rot= 0.999998 -0.000000 0.002027 -0.000000 Ang= 0.23 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,2,B3,3,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 H,6,B6,5,A5,1,D4,0 H,4,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.57480721 B2=1.20815254 B3=1.47453511 B4=1.51294887 B5=1.33237695 B6=0.97290588 B7=1.08427982 B8=1.09581257 B9=1.09581257 A1=132.94253935 A2=136.7232909 A3=81.58670666 A4=126.11253582 A5=109.76974401 A6=134.56430969 A7=115.61599003 A8=115.61599003 D1=180. D2=180. D3=180. D4=180. D5=0. D6=-65.02970477 D7=65.02970477 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H4O2\BESSELMAN\31-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H4O2 diketene isom er\\0,1\C,-0.029856348,-0.0000000034,-0.0016041246\C,0.0371934501,0.00 00000028,1.5717750599\O,0.9558477056,0.000000003,2.3564450065\C,-1.435 6133532,0.0000000079,1.6431467304\C,-1.5157414387,0.0000000026,0.28328 14158\O,-2.4896411973,0.0000000021,-0.6259752012\H,-3.3549885095,0.000 0000067,-0.1813181651\H,-2.1581792353,0.0000000136,2.4515780923\H,0.36 67221495,0.895745656,-0.492695146\H,0.3667221437,-0.8957456694,-0.4926 951386\\Version=ES64L-G16RevC.01\State=1-A'\HF=-305.2190967\RMSD=5.964 e-09\RMSF=1.186e-04\Dipole=-1.5545607,0.,-0.7025138\Quadrupole=2.63789 44,0.5467977,-3.1846921,0.,-4.2333138,0.\PG=CS [SG(C4H2O2),X(H2)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 11:22:18 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556611/Gau-30990.chk" ---------------------- C4H4O2 diketene isomer ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.029856348,-0.0000000034,-0.0016041246 C,0,0.0371934501,0.0000000028,1.5717750599 O,0,0.9558477056,0.000000003,2.3564450065 C,0,-1.4356133532,0.0000000079,1.6431467304 C,0,-1.5157414387,0.0000000026,0.2832814158 O,0,-2.4896411973,0.0000000021,-0.6259752012 H,0,-3.3549885095,0.0000000067,-0.1813181651 H,0,-2.1581792353,0.0000000136,2.4515780923 H,0,0.3667221495,0.895745656,-0.492695146 H,0,0.3667221437,-0.8957456694,-0.4926951386 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5748 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5129 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2082 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4745 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3622 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3324 calculate D2E/DX2 analytically ! ! R10 R(6,7) 0.9729 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 81.5867 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.616 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.616 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.0921 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 116.0921 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 109.6559 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 132.9425 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 90.3342 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 136.7233 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 90.5978 calculate D2E/DX2 analytically ! ! A11 A(2,4,8) 134.5643 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 134.8379 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 97.4813 calculate D2E/DX2 analytically ! ! A14 A(1,5,6) 126.1125 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 136.4062 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 109.7697 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -65.0297 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) 114.9703 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 65.0297 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,4) -114.9703 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,4) -114.4691 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) 65.5309 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,4) 114.4691 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,6) -65.5309 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,4,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,4,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D21 D(1,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 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 -0.029856 -0.000000 -0.001604 2 6 0 0.037193 0.000000 1.571775 3 8 0 0.955848 0.000000 2.356445 4 6 0 -1.435613 0.000000 1.643147 5 6 0 -1.515741 0.000000 0.283281 6 8 0 -2.489641 0.000000 -0.625975 7 1 0 -3.354989 0.000000 -0.181318 8 1 0 -2.158179 0.000000 2.451578 9 1 0 0.366722 0.895746 -0.492695 10 1 0 0.366722 -0.895746 -0.492695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574807 0.000000 3 O 2.555779 1.208153 0.000000 4 C 2.163645 1.474535 2.495572 0.000000 5 C 1.512949 2.017876 3.225951 1.362224 0.000000 6 O 2.537791 3.348880 4.556997 2.501977 1.332377 7 H 3.329985 3.818407 5.002355 2.648145 1.897019 8 H 3.247747 2.365104 3.115480 1.084280 2.261468 9 H 1.095813 2.274420 3.044179 2.934722 2.224448 10 H 1.095813 2.274420 3.044179 2.934722 2.224448 6 7 8 9 10 6 O 0.000000 7 H 0.972906 0.000000 8 H 3.095352 2.892144 0.000000 9 H 2.996487 3.840631 3.980733 0.000000 10 H 2.996487 3.840631 3.980733 1.791491 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112453 0.121546 0.000000 2 6 0 0.112816 1.110856 -0.000000 3 8 0 0.197604 2.316030 -0.000000 4 6 0 1.045810 -0.030974 -0.000000 5 6 0 -0.000000 -0.903863 0.000000 6 8 0 -0.152122 -2.227528 0.000000 7 1 0 0.719882 -2.658985 0.000000 8 1 0 2.125433 -0.131354 -0.000000 9 1 0 -1.743103 0.148468 0.895746 10 1 0 -1.743103 0.148468 -0.895746 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2181011 2.5362134 2.1288639 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.5612125916 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.20D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/556611/Gau-30990.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22850468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -305.219096741 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=22818096. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 5.57D-15 3.33D-09 XBig12= 7.49D+01 6.40D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.57D-15 3.33D-09 XBig12= 1.40D+01 8.49D-01. 30 vectors produced by pass 2 Test12= 5.57D-15 3.33D-09 XBig12= 1.35D-01 6.44D-02. 30 vectors produced by pass 3 Test12= 5.57D-15 3.33D-09 XBig12= 7.10D-04 5.65D-03. 30 vectors produced by pass 4 Test12= 5.57D-15 3.33D-09 XBig12= 1.16D-06 2.49D-04. 23 vectors produced by pass 5 Test12= 5.57D-15 3.33D-09 XBig12= 9.69D-10 5.35D-06. 3 vectors produced by pass 6 Test12= 5.57D-15 3.33D-09 XBig12= 7.65D-13 1.37D-07. 1 vectors produced by pass 7 Test12= 5.57D-15 3.33D-09 XBig12= 5.08D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 177 with 30 vectors. Isotropic polarizability for W= 0.000000 44.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22611 -19.12753 -10.28862 -10.27275 -10.20354 Alpha occ. eigenvalues -- -10.19631 -1.10683 -1.02712 -0.87157 -0.68742 Alpha occ. eigenvalues -- -0.64810 -0.53595 -0.52456 -0.47352 -0.46755 Alpha occ. eigenvalues -- -0.41594 -0.40571 -0.39406 -0.36959 -0.36107 Alpha occ. eigenvalues -- -0.25606 -0.23745 Alpha virt. eigenvalues -- -0.02251 0.03832 0.05334 0.12191 0.13762 Alpha virt. eigenvalues -- 0.14341 0.19506 0.20789 0.25577 0.31081 Alpha virt. eigenvalues -- 0.32640 0.40144 0.52156 0.52536 0.54036 Alpha virt. eigenvalues -- 0.56924 0.59305 0.59521 0.61969 0.68952 Alpha virt. eigenvalues -- 0.69150 0.73843 0.75834 0.79862 0.82562 Alpha virt. eigenvalues -- 0.84218 0.85390 0.88276 0.91044 0.94299 Alpha virt. eigenvalues -- 0.96271 1.02379 1.05729 1.10650 1.13181 Alpha virt. eigenvalues -- 1.21935 1.27175 1.29291 1.32682 1.44237 Alpha virt. eigenvalues -- 1.44455 1.57944 1.61124 1.66517 1.66523 Alpha virt. eigenvalues -- 1.71833 1.73656 1.78218 1.88627 1.90500 Alpha virt. eigenvalues -- 1.93676 1.97272 2.00055 2.04834 2.16449 Alpha virt. eigenvalues -- 2.19985 2.26524 2.30789 2.31235 2.35858 Alpha virt. eigenvalues -- 2.45619 2.54187 2.57902 2.59836 2.72978 Alpha virt. eigenvalues -- 2.77651 2.87689 2.96901 3.08992 3.10364 Alpha virt. eigenvalues -- 3.91119 4.04094 4.17540 4.30039 4.62525 Alpha virt. eigenvalues -- 4.74926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.470060 0.259865 -0.060509 -0.289333 0.341892 -0.038798 2 C 0.259865 4.489074 0.601386 0.358233 -0.056582 0.000670 3 O -0.060509 0.601386 7.979683 -0.062598 -0.000657 -0.000038 4 C -0.289333 0.358233 -0.062598 5.356352 0.545434 -0.052295 5 C 0.341892 -0.056582 -0.000657 0.545434 4.676046 0.305359 6 O -0.038798 0.000670 -0.000038 -0.052295 0.305359 8.121443 7 H 0.006077 -0.000492 0.000002 -0.007030 -0.023203 0.239352 8 H 0.016630 -0.030567 0.000444 0.347400 -0.051216 -0.000745 9 H 0.342212 -0.011933 0.001379 0.000590 -0.025029 0.001376 10 H 0.342212 -0.011933 0.001379 0.000590 -0.025029 0.001376 7 8 9 10 1 C 0.006077 0.016630 0.342212 0.342212 2 C -0.000492 -0.030567 -0.011933 -0.011933 3 O 0.000002 0.000444 0.001379 0.001379 4 C -0.007030 0.347400 0.000590 0.000590 5 C -0.023203 -0.051216 -0.025029 -0.025029 6 O 0.239352 -0.000745 0.001376 0.001376 7 H 0.358466 0.001834 -0.000146 -0.000146 8 H 0.001834 0.582010 -0.000384 -0.000384 9 H -0.000146 -0.000384 0.550603 -0.033813 10 H -0.000146 -0.000384 -0.033813 0.550603 Mulliken charges: 1 1 C -0.390306 2 C 0.402279 3 O -0.460470 4 C -0.197342 5 C 0.312986 6 O -0.577698 7 H 0.425286 8 H 0.134977 9 H 0.175144 10 H 0.175144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040018 2 C 0.402279 3 O -0.460470 4 C -0.062365 5 C 0.312986 6 O -0.152413 APT charges: 1 1 C -0.055842 2 C 0.893539 3 O -0.734172 4 C -0.463839 5 C 0.732653 6 O -0.727342 7 H 0.292911 8 H 0.065122 9 H -0.001515 10 H -0.001515 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058872 2 C 0.893539 3 O -0.734172 4 C -0.398716 5 C 0.732653 6 O -0.434431 Electronic spatial extent (au): = 538.7494 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9133 Y= -4.2388 Z= 0.0000 Tot= 4.3360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4109 YY= -39.0032 ZZ= -33.6038 XY= -5.4127 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9284 YY= -4.6639 ZZ= 0.7355 XY= -5.4127 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2088 YYY= -38.7530 ZZZ= 0.0000 XYY= 11.0642 XXY= -3.8888 XXZ= 0.0000 XZZ= -1.9866 YZZ= 0.2441 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3130 YYYY= -456.2886 ZZZZ= -36.9096 XXXY= -11.4793 XXXZ= 0.0000 YYYX= -45.8434 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -94.2844 XXZZ= -30.5515 YYZZ= -80.0113 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.7041 N-N= 2.125612125916D+02 E-N=-1.138433939749D+03 KE= 3.025114638142D+02 Symmetry A' KE= 2.900621371646D+02 Symmetry A" KE= 1.244932664963D+01 Exact polarizability: 47.749 1.390 60.926 0.000 0.000 24.392 Approx polarizability: 71.495 10.007 107.377 -0.000 0.000 35.753 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.2187 -1.8277 -0.0014 -0.0014 -0.0012 5.5415 Low frequencies --- 145.2482 344.0514 481.3051 Diagonal vibrational polarizability: 2.0205691 14.1849579 18.0229429 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 145.2479 344.0514 481.3051 Red. masses -- 6.4426 5.8311 1.4196 Frc consts -- 0.0801 0.4067 0.1938 IR Inten -- 1.7004 9.2378 66.5398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.24 -0.26 0.05 0.00 0.00 0.00 0.03 2 6 -0.00 0.00 -0.11 -0.08 0.02 0.00 -0.00 -0.00 -0.02 3 8 0.00 0.00 0.34 0.30 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.35 -0.25 -0.01 0.00 -0.00 0.00 0.04 5 6 -0.00 -0.00 -0.12 -0.21 -0.01 0.00 0.00 -0.00 -0.19 6 8 0.00 -0.00 0.31 0.31 -0.07 -0.00 0.00 -0.00 0.00 7 1 0.00 0.00 0.46 0.53 0.38 0.00 -0.00 -0.00 0.71 8 1 -0.00 0.00 -0.36 -0.25 -0.04 -0.00 -0.00 0.00 0.35 9 1 -0.12 0.02 -0.33 -0.26 0.07 -0.00 0.31 -0.12 0.25 10 1 0.12 -0.02 -0.33 -0.26 0.07 0.00 -0.31 0.12 0.25 4 5 6 A' A" A" Frequencies -- 512.6377 539.8350 586.3067 Red. masses -- 3.1211 1.3771 2.8525 Frc consts -- 0.4833 0.2364 0.5777 IR Inten -- 7.7004 43.0610 25.2899 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.26 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 2 6 0.11 -0.03 -0.00 0.00 0.00 0.14 0.00 0.00 0.25 3 8 -0.18 -0.01 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.09 4 6 0.01 -0.18 0.00 0.00 -0.00 -0.05 0.00 -0.00 0.01 5 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.25 6 8 0.10 -0.06 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.15 7 1 0.22 0.17 -0.00 0.00 0.00 0.73 0.00 0.00 -0.67 8 1 -0.01 -0.47 0.00 0.00 -0.00 -0.42 0.00 -0.00 -0.02 9 1 0.08 0.51 0.00 -0.29 -0.12 -0.18 -0.13 -0.42 -0.09 10 1 0.08 0.51 -0.00 0.29 0.12 -0.18 0.13 0.42 -0.09 7 8 9 A' A' A" Frequencies -- 626.1824 751.9531 828.2486 Red. masses -- 9.7973 2.5893 1.6221 Frc consts -- 2.2634 0.8626 0.6556 IR Inten -- 0.7362 0.8846 53.8068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.00 0.05 0.19 -0.00 0.00 -0.00 -0.00 2 6 -0.02 -0.35 0.00 -0.15 -0.10 0.00 0.00 0.00 0.10 3 8 -0.02 -0.44 -0.00 0.04 -0.13 -0.00 0.00 0.00 -0.03 4 6 0.11 -0.03 -0.00 -0.02 0.16 -0.00 -0.00 -0.00 -0.19 5 6 -0.04 0.28 -0.00 0.10 -0.05 0.00 -0.00 -0.00 0.09 6 8 0.06 0.48 -0.00 -0.02 -0.10 -0.00 0.00 0.00 -0.02 7 1 0.10 0.57 0.00 -0.08 -0.22 0.00 0.00 0.00 0.02 8 1 0.09 -0.06 0.00 0.02 0.72 -0.00 -0.00 -0.00 0.97 9 1 -0.06 0.02 0.03 0.06 0.38 -0.00 -0.04 -0.01 -0.03 10 1 -0.06 0.02 -0.03 0.06 0.38 0.00 0.04 0.01 -0.03 10 11 12 A' A' A" Frequencies -- 1009.1356 1024.1983 1025.9440 Red. masses -- 4.4990 3.1841 1.8105 Frc consts -- 2.6994 1.9679 1.1228 IR Inten -- 11.4228 38.0372 0.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.00 -0.03 -0.05 0.00 0.00 0.00 0.19 2 6 -0.09 -0.02 0.00 0.36 -0.05 -0.00 -0.00 0.00 -0.18 3 8 0.02 -0.02 -0.00 -0.07 -0.03 0.00 0.00 0.00 0.03 4 6 -0.30 0.03 -0.00 -0.07 0.13 0.00 0.00 -0.00 0.02 5 6 -0.12 -0.04 -0.00 -0.16 0.01 -0.00 0.00 -0.00 -0.07 6 8 -0.00 0.08 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 7 1 0.15 0.40 0.00 0.10 0.19 0.00 -0.00 -0.00 0.01 8 1 -0.32 -0.04 -0.00 -0.01 0.87 0.00 0.00 -0.00 0.31 9 1 0.43 -0.12 -0.01 -0.01 -0.07 0.02 -0.55 -0.28 -0.20 10 1 0.43 -0.12 0.01 -0.01 -0.07 -0.02 0.55 0.28 -0.20 13 14 15 A" A' A' Frequencies -- 1102.1216 1175.2292 1214.9764 Red. masses -- 1.2266 1.5825 1.6122 Frc consts -- 0.8778 1.2877 1.4022 IR Inten -- 0.4832 102.6817 117.9601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.06 0.04 0.11 -0.00 -0.00 0.17 -0.00 2 6 0.00 0.00 0.05 -0.08 0.01 0.00 0.06 -0.01 0.00 3 8 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.02 -0.00 4 6 0.00 -0.00 0.01 0.11 -0.08 -0.00 -0.10 -0.02 -0.00 5 6 0.00 0.00 -0.11 -0.05 0.05 0.00 0.04 -0.04 0.00 6 8 -0.00 -0.00 0.01 -0.04 -0.07 -0.00 0.05 0.05 -0.00 7 1 0.00 -0.00 0.03 0.28 0.57 -0.00 -0.25 -0.54 0.00 8 1 0.00 0.00 0.07 0.16 0.36 -0.00 -0.11 -0.02 -0.00 9 1 -0.18 0.67 -0.08 -0.03 -0.44 -0.03 -0.08 -0.53 -0.03 10 1 0.18 -0.67 -0.08 -0.03 -0.44 0.03 -0.08 -0.53 0.03 16 17 18 A' A' A' Frequencies -- 1232.0526 1454.6123 1500.0259 Red. masses -- 2.3079 2.2989 1.1871 Frc consts -- 2.0641 2.8659 1.5737 IR Inten -- 27.2469 18.0597 6.7880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.05 0.05 0.00 -0.10 0.02 -0.00 2 6 -0.03 0.01 -0.00 0.07 -0.01 0.00 0.01 -0.00 -0.00 3 8 0.00 0.09 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 4 6 -0.02 -0.25 0.00 -0.09 0.04 -0.00 -0.03 -0.02 0.00 5 6 0.02 -0.13 -0.00 0.21 -0.21 -0.00 0.06 -0.01 0.00 6 8 0.04 0.14 0.00 -0.07 0.06 0.00 -0.01 -0.00 -0.00 7 1 -0.10 -0.12 0.00 0.30 0.76 0.00 0.05 0.12 -0.00 8 1 0.08 0.88 0.00 -0.12 -0.20 -0.00 -0.03 -0.00 0.00 9 1 -0.02 0.20 -0.01 -0.26 0.01 -0.13 0.54 -0.07 0.43 10 1 -0.02 0.20 0.01 -0.26 0.01 0.13 0.54 -0.07 -0.43 19 20 21 A' A' A' Frequencies -- 1664.8365 1879.7776 3069.6168 Red. masses -- 7.7326 12.0615 1.0568 Frc consts -- 12.6276 25.1111 5.8672 IR Inten -- 485.9199 276.9124 17.4004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.00 -0.03 -0.00 0.07 -0.00 -0.00 2 6 0.08 0.10 0.00 0.02 0.80 0.00 -0.00 -0.00 0.00 3 8 -0.02 -0.07 0.00 -0.03 -0.49 0.00 0.00 0.00 0.00 4 6 -0.30 -0.27 -0.00 0.05 -0.03 0.00 0.00 -0.00 0.00 5 6 0.36 0.50 -0.00 -0.07 -0.17 -0.00 -0.00 0.00 -0.00 6 8 -0.05 -0.17 0.00 0.01 0.05 -0.00 0.00 -0.00 -0.00 7 1 0.10 0.11 0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 8 1 -0.36 0.31 -0.00 0.15 0.16 -0.00 -0.01 0.00 -0.00 9 1 -0.18 0.16 -0.15 0.09 0.06 0.08 -0.39 0.02 0.59 10 1 -0.18 0.16 0.15 0.09 0.06 -0.08 -0.39 0.02 -0.59 22 23 24 A" A' A' Frequencies -- 3119.8176 3240.4331 3708.8816 Red. masses -- 1.1079 1.1009 1.0657 Frc consts -- 6.3533 6.8107 8.6370 IR Inten -- 14.4816 3.5535 59.1490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.09 0.01 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 0.00 7 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.89 -0.46 -0.00 8 1 0.00 -0.00 0.00 0.99 -0.09 0.00 -0.00 0.00 0.00 9 1 -0.41 0.02 0.57 -0.01 -0.00 0.01 -0.00 0.00 0.00 10 1 0.41 -0.02 0.57 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 84.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 147.710450 711.588858 847.748502 X 0.060158 0.998189 0.000000 Y 0.998189 -0.060158 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58638 0.12172 0.10217 Rotational constants (GHZ): 12.21810 2.53621 2.12886 Zero-point vibrational energy 192822.6 (Joules/Mol) 46.08572 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.98 495.01 692.49 737.57 776.70 (Kelvin) 843.56 900.94 1081.89 1191.66 1451.92 1473.59 1476.10 1585.71 1690.89 1748.08 1772.65 2092.86 2158.20 2395.33 2704.58 4416.49 4488.72 4662.26 5336.25 Zero-point correction= 0.073442 (Hartree/Particle) Thermal correction to Energy= 0.078612 Thermal correction to Enthalpy= 0.079556 Thermal correction to Gibbs Free Energy= 0.044963 Sum of electronic and zero-point Energies= -305.145654 Sum of electronic and thermal Energies= -305.140485 Sum of electronic and thermal Enthalpies= -305.139540 Sum of electronic and thermal Free Energies= -305.174134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.330 18.680 72.809 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.199 Rotational 0.889 2.981 25.991 Vibrational 47.552 12.719 7.619 Vibration 1 0.617 1.908 2.734 Vibration 2 0.723 1.587 1.193 Vibration 3 0.838 1.292 0.707 Vibration 4 0.868 1.222 0.627 Vibration 5 0.895 1.162 0.566 Vibration 6 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.208298D-20 -20.681314 -47.620486 Total V=0 0.125821D+14 13.099751 30.163292 Vib (Bot) 0.643946D-33 -33.191150 -76.425448 Vib (Bot) 1 0.139790D+01 0.145477 0.334974 Vib (Bot) 2 0.538313D+00 -0.268965 -0.619315 Vib (Bot) 3 0.347096D+00 -0.459551 -1.058154 Vib (Bot) 4 0.316989D+00 -0.498956 -1.148888 Vib (Bot) 5 0.293533D+00 -0.532343 -1.225765 Vib (Bot) 6 0.258258D+00 -0.587946 -1.353797 Vib (V=0) 0.388969D+01 0.589915 1.358331 Vib (V=0) 1 0.198463D+01 0.297680 0.685434 Vib (V=0) 2 0.123470D+01 0.091561 0.210826 Vib (V=0) 3 0.110867D+01 0.044801 0.103158 Vib (V=0) 4 0.109202D+01 0.038229 0.088025 Vib (V=0) 5 0.107979D+01 0.033341 0.076771 Vib (V=0) 6 0.106276D+01 0.026435 0.060868 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302717D+08 7.481037 17.225723 Rotational 0.106856D+06 5.028799 11.579238 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202354 -0.000000000 0.000030574 2 6 0.000155232 -0.000000000 -0.000412782 3 8 -0.000082978 0.000000000 0.000097276 4 6 -0.000109327 0.000000000 0.000065212 5 6 0.000041759 0.000000000 0.000271668 6 8 -0.000160883 -0.000000000 -0.000191860 7 1 0.000054118 0.000000000 0.000058177 8 1 -0.000035794 0.000000000 -0.000014601 9 1 -0.000032241 0.000016703 0.000048168 10 1 -0.000032241 -0.000016703 0.000048168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412782 RMS 0.000118638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180575 RMS 0.000061930 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 --- 0.00640 0.01012 0.01382 0.01504 0.02225 Eigenvalues --- 0.05049 0.05725 0.06291 0.06648 0.08737 Eigenvalues --- 0.14258 0.15234 0.17119 0.19522 0.20718 Eigenvalues --- 0.27538 0.28601 0.33625 0.34526 0.37120 Eigenvalues --- 0.44377 0.49505 0.51997 0.88139 Angle between quadratic step and forces= 23.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040141 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.62D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97595 -0.00018 0.00000 -0.00109 -0.00109 2.97486 R2 2.85906 0.00013 0.00000 0.00061 0.00061 2.85966 R3 2.07079 -0.00002 0.00000 -0.00009 -0.00009 2.07070 R4 2.07079 -0.00002 0.00000 -0.00009 -0.00009 2.07070 R5 2.28308 0.00000 0.00000 0.00004 0.00004 2.28311 R6 2.78647 0.00009 0.00000 0.00049 0.00049 2.78695 R7 2.57423 -0.00009 0.00000 -0.00024 -0.00024 2.57399 R8 2.04899 0.00001 0.00000 0.00001 0.00001 2.04900 R9 2.51783 0.00017 0.00000 0.00051 0.00051 2.51834 R10 1.83853 -0.00002 0.00000 -0.00002 -0.00002 1.83850 A1 1.42396 -0.00003 0.00000 -0.00007 -0.00007 1.42389 A2 2.01788 -0.00001 0.00000 -0.00026 -0.00026 2.01762 A3 2.01788 -0.00001 0.00000 -0.00026 -0.00026 2.01762 A4 2.02619 -0.00000 0.00000 -0.00020 -0.00020 2.02599 A5 2.02619 -0.00000 0.00000 -0.00020 -0.00020 2.02599 A6 1.91386 0.00004 0.00000 0.00070 0.00070 1.91456 A7 2.32029 0.00011 0.00000 0.00064 0.00064 2.32092 A8 1.57663 0.00007 0.00000 0.00040 0.00040 1.57703 A9 2.38627 -0.00018 0.00000 -0.00104 -0.00104 2.38523 A10 1.58123 -0.00006 0.00000 -0.00037 -0.00037 1.58086 A11 2.34859 0.00007 0.00000 0.00055 0.00055 2.34914 A12 2.35336 -0.00001 0.00000 -0.00018 -0.00018 2.35318 A13 1.70137 0.00002 0.00000 0.00003 0.00003 1.70140 A14 2.20108 0.00003 0.00000 0.00019 0.00019 2.20126 A15 2.38074 -0.00005 0.00000 -0.00022 -0.00022 2.38052 A16 1.91584 -0.00014 0.00000 -0.00098 -0.00098 1.91486 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.13498 -0.00002 0.00000 -0.00027 -0.00027 -1.13525 D4 2.00661 -0.00002 0.00000 -0.00027 -0.00027 2.00634 D5 1.13498 0.00002 0.00000 0.00027 0.00027 1.13525 D6 -2.00661 0.00002 0.00000 0.00027 0.00027 -2.00634 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 -1.99786 0.00002 0.00000 0.00033 0.00033 -1.99753 D10 1.14373 0.00002 0.00000 0.00033 0.00033 1.14406 D11 1.99786 -0.00002 0.00000 -0.00033 -0.00033 1.99753 D12 -1.14373 -0.00002 0.00000 -0.00033 -0.00033 -1.14406 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 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-5.104892D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5748 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.5129 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2082 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4745 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3622 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3324 -DE/DX = 0.0002 ! ! R10 R(6,7) 0.9729 -DE/DX = 0.0 ! ! A1 A(2,1,5) 81.5867 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.616 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.616 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.0921 -DE/DX = 0.0 ! ! A5 A(5,1,10) 116.0921 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 132.9425 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 90.3342 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 136.7233 -DE/DX = -0.0002 ! ! A10 A(2,4,5) 90.5978 -DE/DX = -0.0001 ! ! A11 A(2,4,8) 134.5643 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 134.8379 -DE/DX = 0.0 ! ! A13 A(1,5,4) 97.4813 -DE/DX = 0.0 ! ! A14 A(1,5,6) 126.1125 -DE/DX = 0.0 ! ! A15 A(4,5,6) 136.4062 -DE/DX = -0.0001 ! ! A16 A(5,6,7) 109.7697 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -65.0297 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) 114.9703 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.0297 -DE/DX = 0.0 ! ! D6 D(10,1,2,4) -114.9703 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -114.4691 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 65.5309 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 114.4691 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -65.5309 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(2,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(8,4,5,1) 180.0 -DE/DX = 0.0 ! ! D20 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 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 0.170593D+01 0.433603D+01 0.144635D+02 x -0.155456D+01 -0.395130D+01 -0.131801D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.702514D+00 -0.178561D+01 -0.595616D+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 0.443555D+02 0.657280D+01 0.731323D+01 aniso 0.321366D+02 0.476215D+01 0.529861D+01 xx 0.549398D+02 0.814123D+01 0.905835D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.243916D+02 0.361446D+01 0.402163D+01 zx 0.670623D+01 0.993760D+00 0.110571D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.537350D+02 0.796271D+01 0.885971D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02047195 0.00000001 0.05266252 6 -2.67773435 -0.00000001 -1.28721083 8 -3.31407634 -0.00000001 -3.47981463 6 -3.94678436 -0.00000002 1.19349740 6 -1.66738152 -0.00000000 2.38973488 8 -0.85948709 0.00000000 4.77442816 1 -2.29862646 -0.00000001 5.91856734 1 -5.90124895 -0.00000003 1.80866886 1 1.13383136 -1.69271397 -0.24809725 1 1.13383134 1.69271399 -0.24809725 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170593D+01 0.433603D+01 0.144635D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170593D+01 0.433603D+01 0.144635D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.443555D+02 0.657280D+01 0.731323D+01 aniso 0.321366D+02 0.476215D+01 0.529861D+01 xx 0.489061D+02 0.724713D+01 0.806352D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.243916D+02 0.361446D+01 0.402163D+01 zx 0.397957D+01 0.589711D+00 0.656142D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.597687D+02 0.885681D+01 0.985453D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C4H4O2\BESSELMAN\31-Dec-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H4O2 diketene isomer\\0,1\C,-0.029856348,-0.0000000034,-0.001604 1246\C,0.0371934501,0.0000000028,1.5717750599\O,0.9558477056,0.0000000 03,2.3564450065\C,-1.4356133532,0.0000000079,1.6431467304\C,-1.5157414 387,0.0000000026,0.2832814158\O,-2.4896411973,0.0000000021,-0.62597520 12\H,-3.3549885095,0.0000000067,-0.1813181651\H,-2.1581792353,0.000000 0136,2.4515780923\H,0.3667221495,0.895745656,-0.492695146\H,0.36672214 37,-0.8957456694,-0.4926951386\\Version=ES64L-G16RevC.01\State=1-A'\HF =-305.2190967\RMSD=3.043e-09\RMSF=1.186e-04\ZeroPoint=0.0734423\Therma l=0.0786122\ETot=-305.1404846\HTot=-305.1395404\GTot=-305.1741342\Dipo le=-1.5545617,0.,-0.7025144\DipoleDeriv=-0.0544588,0.,-0.1085839,0.,0. 2067078,0.,-0.0537996,0.,-0.3197758,1.562407,0.,0.6900474,0.,0.1945607 ,0.,0.4039188,0.,0.9236487,-1.0218062,0.,-0.5390916,0.,-0.3446777,0.,- 0.4748416,0.,-0.8360325,-0.661822,0.,-0.338039,0.,-0.2924523,0.,-0.366 6458,0.,-0.4372413,0.8683294,0.,0.739035,0.,0.1208942,0.,0.8394352,0., 1.2087361,-1.0008306,0.,-0.7711999,0.,-0.3598204,0.,-0.6634847,0.,-0.8 213759,0.2941613,0.,0.0952256,0.,0.3652289,0.,0.102641,0.,0.2193422,-0 .0386061,0.,0.0978014,0.,0.1991775,0.,0.0678886,0.,0.0347957,0.0263129 ,-0.0342759,0.0674026,-0.0538769,-0.0448093,0.0722646,0.0724441,0.0614 959,0.0139514,0.0263129,0.0342759,0.0674026,0.0538769,-0.0448093,-0.07 22646,0.0724441,-0.0614959,0.0139514\Polar=54.9397759,0.,24.3916068,6. 706226,0.,53.7350496\Quadrupole=2.637894,0.5467987,-3.1846927,0.,-4.23 33139,0.\PG=CS [SG(C4H2O2),X(H2)]\NImag=0\\0.46527826,0.,0.57130326,-0 .14381952,0.,0.44888474,-0.07021823,0.,0.02344664,0.81349709,0.,-0.088 21610,0.,0.,0.20272746,-0.00157920,0.,-0.10984265,0.34461227,0.,0.6341 9481,0.00565199,0.,-0.02335610,-0.49215693,0.,-0.33820360,0.53466472,0 .,0.01698346,0.,0.,-0.06538517,0.,0.,0.02727549,-0.03030979,0.,-0.0211 3332,-0.33327320,0.,-0.39251456,0.39672826,0.,0.40534402,-0.03179019,0 .,0.05178349,-0.20181091,0.,0.04028968,-0.04146657,0.,-0.02735629,0.56 500913,0.,0.02110116,0.,0.,-0.06301699,0.,0.,0.01907692,0.,0.,0.095146 30,0.05135565,0.,-0.04705357,0.02368500,0.,-0.09159152,-0.03822013,0., 0.01075555,-0.17663367,0.,0.82813485,-0.18946890,0.,0.04444183,-0.0531 6874,0.,-0.07196658,-0.00297043,0.,0.00507514,-0.09431699,0.,0.0085289 8,0.65294307,0.,-0.08088304,0.,0.,-0.00531437,0.,0.,0.00801552,0.,0.,- 0.05677065,0.,0.,0.17540111,0.04509616,0.,-0.08156454,-0.10375499,0.,- 0.02264219,0.01742307,0.,-0.00250902,0.01828827,0.,-0.45688690,0.13811 262,0.,0.81120359,-0.01378859,0.,-0.02613678,0.00627340,0.,-0.00164510 ,-0.00539801,0.,-0.00514360,-0.01051735,0.,-0.01663492,-0.26225460,0., -0.15454437,0.65752750,0.,0.00112736,0.,0.,0.01469343,0.,0.,-0.0042789 2,0.,0.,0.01604864,0.,0.,-0.05092550,0.,0.,0.03749143,-0.00087987,0.,0 .01204369,0.01904130,0.,-0.01513856,-0.00971297,0.,0.00141803,-0.05044 349,0.,-0.01551067,-0.10796363,0.,-0.24853753,-0.01069705,0.,0.4119965 8,0.00340535,0.,-0.00493953,-0.00622754,0.,0.00215474,0.00250024,0.,-0 .00030435,0.00802503,0.,0.00014748,-0.04288319,0.,0.01569553,-0.374964 00,0.,0.16102792,0.41084777,0.,0.00485863,0.,0.,0.00044980,0.,0.,-0.00 036584,0.,0.,-0.00244971,0.,0.,0.00068407,0.,0.,-0.01203668,0.,0.,0.00 957448,-0.00204687,0.,-0.00288871,-0.00129302,0.,0.00068953,0.00049073 ,0.,-0.00043907,-0.00075980,0.,0.00047923,-0.03814360,0.,0.01393487,0. 21374195,0.,-0.14940876,-0.17291392,0.,0.13847125,-0.00566046,0.,0.002 52949,0.00674742,0.,0.02148123,-0.00200017,0.,-0.00456269,-0.19114195, 0.,0.14631115,0.00616409,0.,-0.00845141,0.00138863,0.,0.00095750,-0.00 046148,0.,0.00073716,0.18441099,0.,0.01629366,0.,0.,-0.00152681,0.,0., -0.00114777,0.,0.,-0.03069429,0.,0.,0.00106174,0.,0.,-0.00168486,0.,0. ,-0.00050634,0.,0.,0.01983791,0.00055918,0.,-0.00204938,-0.00137490,0. ,0.00411231,0.00063151,0.,-0.00027415,0.14121671,0.,-0.22277244,0.0198 8853,0.,-0.00460410,-0.00022117,0.,0.00077356,-0.00061581,0.,-0.000528 45,-0.16184654,0.,0.22559552,-0.08170461,-0.07568541,0.03802525,-0.001 46778,0.00755630,0.00242828,0.00058758,-0.00120423,-0.00042674,-0.0009 9510,-0.00015054,0.00073023,-0.00702215,-0.02738839,0.01606756,0.00086 651,0.00056110,-0.00066485,-0.00012109,0.00049011,0.00009368,0.0002764 7,0.00182899,0.00088124,0.08418750,-0.07647715,-0.23128420,0.09542376, 0.00116970,0.00279438,-0.00119928,0.00023826,-0.00008685,0.00085993,0. 00005671,0.00077931,-0.00037934,0.00070618,0.00436556,-0.00119219,-0.0 0089204,-0.00021745,-0.00011245,-0.00009379,-0.00010421,-0.00002674,0. 00025148,-0.00081662,-0.00025283,0.08451637,0.24537654,0.04081213,0.09 962812,-0.09819813,0.01445545,0.02436770,-0.00363359,-0.00289038,-0.00 270739,-0.00032374,0.00180755,0.00030612,-0.00277727,0.00101336,-0.001 52183,-0.00419709,0.00064052,-0.00019686,0.00118183,-0.00012603,0.0003 8853,-0.00015495,0.00142205,-0.00261673,-0.00012643,-0.05150886,-0.105 38426,0.10068125,-0.08170461,0.07568541,0.03802524,-0.00146778,-0.0075 5630,0.00242828,0.00058758,0.00120423,-0.00042674,-0.00099510,0.000150 54,0.00073023,-0.00702215,0.02738839,0.01606756,0.00086651,-0.00056110 ,-0.00066485,-0.00012109,-0.00049011,0.00009368,0.00027647,-0.00182899 ,0.00088124,0.00539268,-0.00947571,-0.00562579,0.08418750,0.07647715,- 0.23128420,-0.09542376,-0.00116970,0.00279438,0.00119928,-0.00023826,- 0.00008685,-0.00085993,-0.00005671,0.00077931,0.00037934,-0.00070618,0 .00436556,0.00119219,0.00089204,-0.00021745,0.00011245,0.00009379,-0.0 0010421,0.00002674,-0.00025148,-0.00081662,0.00025283,0.00947571,-0.02 080646,-0.01226340,-0.08451637,0.24537654,0.04081213,-0.09962812,-0.09 819812,0.01445545,-0.02436770,-0.00363359,-0.00289038,0.00270739,-0.00 032374,0.00180755,-0.00030612,-0.00277727,0.00101336,0.00152183,-0.004 19709,0.00064052,0.00019686,0.00118183,-0.00012603,-0.00038853,-0.0001 5495,0.00142205,0.00261673,-0.00012643,-0.00562579,0.01226340,0.007548 11,-0.05150886,0.10538426,0.10068125\\-0.00020235,0.,-0.00003057,-0.00 015523,0.,0.00041278,0.00008298,0.,-0.00009728,0.00010933,0.,-0.000065 21,-0.00004176,0.,-0.00027167,0.00016088,0.,0.00019186,-0.00005412,0., -0.00005818,0.00003579,0.,0.00001460,0.00003224,-0.00001670,-0.0000481 7,0.00003224,0.00001670,-0.00004817\\\@ The archive entry for this job was punched. Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 3 minutes 18.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 11:22:35 2020.