Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124510/Gau-1784.inp" -scrdir="/scratch/webmo-13362/124510/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-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; ------- Glyoxal ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.42376 B2 1.20932 B3 1.11442 B4 1.20932 B5 1.11442 A1 121.62836 A2 116.08579 A3 121.62836 A4 116.08579 D1 -180. D2 -180. D3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4238 estimate D2E/DX2 ! ! R2 R(1,5) 1.2093 estimate D2E/DX2 ! ! R3 R(1,6) 1.1144 estimate D2E/DX2 ! ! R4 R(2,3) 1.2093 estimate D2E/DX2 ! ! R5 R(2,4) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.6284 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.0858 estimate D2E/DX2 ! ! A3 A(5,1,6) 122.2858 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6284 estimate D2E/DX2 ! ! A5 A(1,2,4) 116.0858 estimate D2E/DX2 ! ! A6 A(3,2,4) 122.2858 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(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 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 1.423764 3 8 0 1.029695 0.000000 2.057939 4 1 0 -1.000902 0.000000 1.913793 5 8 0 -1.029695 0.000000 -0.634175 6 1 0 1.000902 0.000000 -0.490029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423764 0.000000 3 O 2.301170 1.209318 0.000000 4 H 2.159724 1.114420 2.035706 0.000000 5 O 1.209318 2.301170 3.389479 2.548131 0.000000 6 H 1.114420 2.159724 2.548131 3.128191 2.035706 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318543 0.636637 0.000000 2 6 0 0.318543 -0.636637 0.000000 3 8 0 -0.318543 -1.664534 0.000000 4 1 0 1.432921 -0.627001 0.000000 5 8 0 0.318543 1.664534 0.000000 6 1 0 -1.432921 0.627001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 58.4160585 5.0375870 4.6376528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7458323521 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 1.42D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33286962. 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) = -227.894662059 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17587 -19.17586 -10.29402 -10.29358 -1.10933 Alpha occ. eigenvalues -- -1.09222 -0.74801 -0.61491 -0.52012 -0.51070 Alpha occ. eigenvalues -- -0.47272 -0.46955 -0.40934 -0.33808 -0.29254 Alpha virt. eigenvalues -- -0.13951 -0.00064 0.01232 0.01455 0.03590 Alpha virt. eigenvalues -- 0.04768 0.06483 0.08728 0.09359 0.14066 Alpha virt. eigenvalues -- 0.14566 0.15864 0.18505 0.19794 0.21064 Alpha virt. eigenvalues -- 0.23025 0.24637 0.24719 0.27842 0.29423 Alpha virt. eigenvalues -- 0.34847 0.38799 0.39737 0.46286 0.48180 Alpha virt. eigenvalues -- 0.50485 0.51051 0.57821 0.61054 0.61413 Alpha virt. eigenvalues -- 0.62313 0.65770 0.70222 0.74670 0.77653 Alpha virt. eigenvalues -- 0.89720 0.92041 0.97772 1.00872 1.01227 Alpha virt. eigenvalues -- 1.06255 1.07307 1.08362 1.09569 1.10657 Alpha virt. eigenvalues -- 1.18221 1.30279 1.38710 1.45064 1.46804 Alpha virt. eigenvalues -- 1.47350 1.48878 1.56457 1.59025 1.73268 Alpha virt. eigenvalues -- 1.80626 1.83906 1.89850 1.94571 1.99982 Alpha virt. eigenvalues -- 2.17390 2.18496 2.39122 2.41549 2.48075 Alpha virt. eigenvalues -- 2.51887 2.66312 2.68921 2.69358 2.79793 Alpha virt. eigenvalues -- 2.91400 3.02737 3.11401 3.17684 3.23437 Alpha virt. eigenvalues -- 3.30335 3.31822 3.32428 3.45095 3.51129 Alpha virt. eigenvalues -- 3.55285 3.66183 3.89227 3.92325 4.47928 Alpha virt. eigenvalues -- 4.97356 4.97672 5.09993 5.19278 5.90818 Alpha virt. eigenvalues -- 5.98493 6.71705 6.75641 6.77472 6.81156 Alpha virt. eigenvalues -- 6.93013 6.97479 7.12500 7.14752 7.16678 Alpha virt. eigenvalues -- 7.21081 23.97223 23.99278 49.88935 49.92122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797284 0.365433 -0.091114 -0.087550 0.400879 0.416130 2 C 0.365433 4.797284 0.400879 0.416130 -0.091114 -0.087550 3 O -0.091114 0.400879 8.032863 -0.051756 0.007090 0.018381 4 H -0.087550 0.416130 -0.051756 0.579682 0.018381 0.007711 5 O 0.400879 -0.091114 0.007090 0.018381 8.032863 -0.051756 6 H 0.416130 -0.087550 0.018381 0.007711 -0.051756 0.579682 Mulliken charges: 1 1 C 0.198939 2 C 0.198939 3 O -0.316342 4 H 0.117403 5 O -0.316342 6 H 0.117403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316342 2 C 0.316342 3 O -0.316342 5 O -0.316342 Electronic spatial extent (au): = 258.0993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3192 YY= -30.9820 ZZ= -21.4127 XY= -3.2245 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2521 YY= -6.4107 ZZ= 3.1586 XY= -3.2245 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.5025 YYYY= -266.2693 ZZZZ= -19.1110 XXXY= -11.8261 XXXZ= 0.0000 YYYX= -11.4980 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.6501 XXZZ= -12.3075 YYZZ= -40.8752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.3707 N-N= 1.037458323521D+02 E-N=-7.427964770439D+02 KE= 2.272567695724D+02 Symmetry AG KE= 1.116640690961D+02 Symmetry BG KE= 4.119321917502D+00 Symmetry AU KE= 3.207411778182D+00 Symmetry BU KE= 1.082659667807D+02 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 0.002813120 0.000000000 -0.058144349 2 6 -0.002813120 0.000000000 0.058144349 3 8 -0.000517684 0.000000000 -0.000122860 4 1 0.004029157 0.000000000 -0.002262881 5 8 0.000517684 0.000000000 0.000122860 6 1 -0.004029157 0.000000000 0.002262881 ------------------------------------------------------------------- Cartesian Forces: Max 0.058144349 RMS 0.019465972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055758632 RMS 0.014498242 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41899 R2 0.00000 1.00277 R3 0.00000 0.00000 0.32136 R4 0.00000 0.00000 0.00000 1.00277 R5 0.00000 0.00000 0.00000 0.00000 0.32136 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.01774 D2 0.00000 0.00000 0.01774 D3 0.00000 0.00000 0.00000 0.01774 D4 0.00000 0.00000 0.00000 0.00000 0.01774 ITU= 0 Eigenvalues --- 0.01774 0.01774 0.01774 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.32136 0.32136 0.41899 Eigenvalues --- 1.00277 1.00277 RFO step: Lambda=-7.42548375D-03 EMin= 1.77440406D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04010750 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.62D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69052 0.05576 0.00000 0.13076 0.13076 2.82129 R2 2.28528 -0.00051 0.00000 -0.00050 -0.00050 2.28478 R3 2.10595 -0.00461 0.00000 -0.01403 -0.01403 2.09192 R4 2.28528 -0.00051 0.00000 -0.00050 -0.00050 2.28478 R5 2.10595 -0.00461 0.00000 -0.01403 -0.01403 2.09192 A1 2.12282 0.00044 0.00000 0.00193 0.00193 2.12475 A2 2.02608 -0.00050 0.00000 -0.00261 -0.00261 2.02346 A3 2.13429 0.00006 0.00000 0.00068 0.00068 2.13497 A4 2.12282 0.00044 0.00000 0.00193 0.00193 2.12475 A5 2.02608 -0.00050 0.00000 -0.00261 -0.00261 2.02346 A6 2.13429 0.00006 0.00000 0.00068 0.00068 2.13497 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.055759 0.000450 NO RMS Force 0.014498 0.000300 NO Maximum Displacement 0.067490 0.001800 NO RMS Displacement 0.040114 0.001200 NO Predicted change in Energy=-3.777772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000534 0.000000 -0.034598 2 6 0 0.000534 0.000000 1.458362 3 8 0 1.029230 0.000000 2.093653 4 1 0 -0.994621 0.000000 1.943237 5 8 0 -1.029230 0.000000 -0.669889 6 1 0 0.994621 0.000000 -0.519473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492961 0.000000 3 O 2.364290 1.209053 0.000000 4 H 2.213604 1.106995 2.029433 0.000000 5 O 1.209053 2.364290 3.445928 2.613356 0.000000 6 H 1.106995 2.213604 2.613356 3.165759 2.029433 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324648 0.672188 0.000000 2 6 0 0.324648 -0.672188 0.000000 3 8 0 -0.324648 -1.692102 0.000000 4 1 0 1.431639 -0.675217 0.000000 5 8 0 0.324648 1.692102 0.000000 6 1 0 -1.431639 0.675217 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8467977 4.8362183 4.4570376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2763977295 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 1.83D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/124510/Gau-1785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002163 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33286962. 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) = -227.899041017 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0034 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 -0.004993125 0.000000000 -0.019465691 2 6 0.004993125 0.000000000 0.019465691 3 8 -0.005239350 0.000000000 -0.005082325 4 1 -0.000088732 0.000000000 -0.001604684 5 8 0.005239350 0.000000000 0.005082325 6 1 0.000088732 0.000000000 0.001604684 ------------------------------------------------------------------- Cartesian Forces: Max 0.019465691 RMS 0.007146935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012778454 RMS 0.004327027 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.38D-03 DEPred=-3.78D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9704D-01 Trust test= 1.16D+00 RLast= 1.32D-01 DXMaxT set to 3.97D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33006 R2 0.05347 1.01039 R3 0.00392 -0.00492 0.32136 R4 0.05347 0.00762 -0.00492 1.01039 R5 0.00392 -0.00492 -0.00001 -0.00492 0.32136 A1 0.00986 0.00211 -0.00095 0.00211 -0.00095 A2 0.00596 0.00041 -0.00052 0.00041 -0.00052 A3 -0.01713 -0.00251 0.00158 -0.00251 0.00158 A4 0.00986 0.00211 -0.00095 0.00211 -0.00095 A5 0.00596 0.00041 -0.00052 0.00041 -0.00052 A6 -0.01713 -0.00251 0.00158 -0.00251 0.00158 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25053 A2 0.00015 0.16000 A3 -0.00069 -0.00014 0.16082 A4 0.00053 0.00015 -0.00069 0.25053 A5 0.00015 0.00000 -0.00014 0.00015 0.16000 A6 -0.00069 -0.00014 0.00082 -0.00069 -0.00014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16082 D1 0.00000 0.01774 D2 0.00000 0.00000 0.01774 D3 0.00000 0.00000 0.00000 0.01774 D4 0.00000 0.00000 0.00000 0.00000 0.01774 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01774 0.01774 0.01774 0.15785 0.16000 Eigenvalues --- 0.21868 0.22000 0.31809 0.32136 0.33106 Eigenvalues --- 1.00277 1.02646 RFO step: Lambda=-3.57686891D-04 EMin= 1.77440406D-02 Quartic linear search produced a step of 0.39628. Iteration 1 RMS(Cart)= 0.01145470 RMS(Int)= 0.00005316 Iteration 2 RMS(Cart)= 0.00005718 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.56D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82129 0.01278 0.05182 0.00588 0.05769 2.87898 R2 2.28478 -0.00713 -0.00020 -0.00976 -0.00996 2.27482 R3 2.09192 -0.00062 -0.00556 0.00093 -0.00463 2.08729 R4 2.28478 -0.00713 -0.00020 -0.00976 -0.00996 2.27482 R5 2.09192 -0.00062 -0.00556 0.00093 -0.00463 2.08729 A1 2.12475 -0.00136 0.00077 -0.00903 -0.00826 2.11649 A2 2.02346 -0.00087 -0.00104 -0.00871 -0.00975 2.01372 A3 2.13497 0.00223 0.00027 0.01774 0.01801 2.15298 A4 2.12475 -0.00136 0.00077 -0.00903 -0.00826 2.11649 A5 2.02346 -0.00087 -0.00104 -0.00871 -0.00975 2.01372 A6 2.13497 0.00223 0.00027 0.01774 0.01801 2.15298 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012778 0.000450 NO RMS Force 0.004327 0.000300 NO Maximum Displacement 0.028847 0.001800 NO RMS Displacement 0.011451 0.001200 NO Predicted change in Energy=-3.764807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000759 0.000000 -0.049863 2 6 0 0.000759 0.000000 1.473627 3 8 0 1.030335 0.000000 2.097379 4 1 0 -0.996730 0.000000 1.948007 5 8 0 -1.030335 0.000000 -0.673615 6 1 0 0.996730 0.000000 -0.524243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523491 0.000000 3 O 2.381975 1.203783 0.000000 4 H 2.232363 1.104545 2.032560 0.000000 5 O 1.203783 2.381975 3.453225 2.621837 0.000000 6 H 1.104545 2.232363 2.621837 3.175830 2.032560 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329055 0.687007 0.000000 2 6 0 0.329055 -0.687007 0.000000 3 8 0 -0.329055 -1.694967 0.000000 4 1 0 1.433592 -0.682853 0.000000 5 8 0 0.329055 1.694967 0.000000 6 1 0 -1.433592 0.682853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7917002 4.7985980 4.4185612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9955381955 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.04D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/124510/Gau-1785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001227 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33286962. 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) = -227.899560678 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0034 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 -0.004011992 0.000000000 -0.001029656 2 6 0.004011992 0.000000000 0.001029656 3 8 -0.001780873 0.000000000 -0.000745486 4 1 -0.001172752 0.000000000 0.000093266 5 8 0.001780873 0.000000000 0.000745486 6 1 0.001172752 0.000000000 -0.000093266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011992 RMS 0.001572951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909362 RMS 0.000901431 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.20D-04 DEPred=-3.76D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 6.6773D-01 2.0225D-01 Trust test= 1.38D+00 RLast= 6.74D-02 DXMaxT set to 3.97D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26092 R2 0.08322 1.00198 R3 -0.00506 -0.00361 0.32395 R4 0.08322 -0.00079 -0.00361 1.00198 R5 -0.00506 -0.00361 0.00258 -0.00361 0.32395 A1 0.00306 0.00375 0.00120 0.00375 0.00120 A2 0.02277 -0.00417 -0.00188 -0.00417 -0.00188 A3 -0.01522 -0.00284 -0.00019 -0.00284 -0.00019 A4 0.00306 0.00375 0.00120 0.00375 0.00120 A5 0.02277 -0.00417 -0.00188 -0.00417 -0.00188 A6 -0.01522 -0.00284 -0.00019 -0.00284 -0.00019 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25253 A2 -0.00099 0.15929 A3 -0.00238 0.00122 0.16214 A4 0.00253 -0.00099 -0.00238 0.25253 A5 -0.00099 -0.00071 0.00122 -0.00099 0.15929 A6 -0.00238 0.00122 0.00214 -0.00238 0.00122 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16214 D1 0.00000 0.01774 D2 0.00000 0.00000 0.01774 D3 0.00000 0.00000 0.00000 0.01774 D4 0.00000 0.00000 0.00000 0.00000 0.01774 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01774 0.01774 0.01774 0.14422 0.16000 Eigenvalues --- 0.22000 0.22900 0.25667 0.32136 0.32717 Eigenvalues --- 1.00277 1.01974 RFO step: Lambda=-2.71150785D-05 EMin= 1.77440406D-02 Quartic linear search produced a step of 0.06360. Iteration 1 RMS(Cart)= 0.00190349 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.29D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87898 0.00038 0.00367 0.00059 0.00426 2.88324 R2 2.27482 -0.00191 -0.00063 -0.00167 -0.00230 2.27252 R3 2.08729 0.00110 -0.00029 0.00358 0.00329 2.09058 R4 2.27482 -0.00191 -0.00063 -0.00167 -0.00230 2.27252 R5 2.08729 0.00110 -0.00029 0.00358 0.00329 2.09058 A1 2.11649 0.00072 -0.00053 0.00377 0.00324 2.11973 A2 2.01372 -0.00080 -0.00062 -0.00439 -0.00501 2.00871 A3 2.15298 0.00008 0.00115 0.00062 0.00176 2.15474 A4 2.11649 0.00072 -0.00053 0.00377 0.00324 2.11973 A5 2.01372 -0.00080 -0.00062 -0.00439 -0.00501 2.00871 A6 2.15298 0.00008 0.00115 0.00062 0.00176 2.15474 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.003835 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-1.512778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002788 0.000000 -0.050985 2 6 0 0.002788 0.000000 1.474749 3 8 0 1.030958 0.000000 2.098471 4 1 0 -0.997384 0.000000 1.947530 5 8 0 -1.030958 0.000000 -0.674707 6 1 0 0.997384 0.000000 -0.523766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525745 0.000000 3 O 2.385119 1.202564 0.000000 4 H 2.232327 1.106285 2.033950 0.000000 5 O 1.202564 2.385119 3.455721 2.622451 0.000000 6 H 1.106285 2.232327 2.622451 3.175909 2.033950 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328125 0.688700 0.000000 2 6 0 0.328125 -0.688700 0.000000 3 8 0 -0.328125 -1.696419 0.000000 4 1 0 1.434385 -0.681278 0.000000 5 8 0 0.328125 1.696419 0.000000 6 1 0 -1.434385 0.681278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9174565 4.7895141 4.4116424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9720276177 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.05D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/124510/Gau-1785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000202 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=33286962. 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) = -227.899578517 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0034 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 -0.000922201 0.000000000 -0.000065324 2 6 0.000922201 0.000000000 0.000065324 3 8 -0.000569448 0.000000000 -0.000374132 4 1 -0.000285528 0.000000000 0.000052810 5 8 0.000569448 0.000000000 0.000374132 6 1 0.000285528 0.000000000 -0.000052810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922201 RMS 0.000394867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680841 RMS 0.000279836 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.78D-05 DEPred=-1.51D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 6.6773D-01 3.3908D-02 Trust test= 1.18D+00 RLast= 1.13D-02 DXMaxT set to 3.97D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27517 R2 0.08368 0.94521 R3 -0.00178 0.02415 0.31217 R4 0.08368 -0.05756 0.02415 0.94521 R5 -0.00178 0.02415 -0.00919 0.02415 0.31217 A1 0.00780 0.02096 -0.00500 0.02096 -0.00500 A2 0.01166 -0.01370 0.00015 -0.01370 0.00015 A3 -0.02113 0.00772 -0.00708 0.00772 -0.00708 A4 0.00780 0.02096 -0.00500 0.02096 -0.00500 A5 0.01166 -0.01370 0.00015 -0.01370 0.00015 A6 -0.02113 0.00772 -0.00708 0.00772 -0.00708 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 -0.00241 0.16322 A3 -0.00822 0.00575 0.16172 A4 0.00000 -0.00241 -0.00822 0.25000 A5 -0.00241 0.00322 0.00575 -0.00241 0.16322 A6 -0.00822 0.00575 0.00172 -0.00822 0.00575 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16172 D1 0.00000 0.01774 D2 0.00000 0.00000 0.01774 D3 0.00000 0.00000 0.00000 0.01774 D4 0.00000 0.00000 0.00000 0.00000 0.01774 ITU= 1 1 1 0 Eigenvalues --- 0.01774 0.01774 0.01774 0.13850 0.16000 Eigenvalues --- 0.22000 0.23467 0.26648 0.30277 0.32136 Eigenvalues --- 0.91648 1.00277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.47181335D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19900 -0.19900 Iteration 1 RMS(Cart)= 0.00050153 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88324 -0.00026 0.00085 -0.00111 -0.00027 2.88298 R2 2.27252 -0.00068 -0.00046 -0.00039 -0.00084 2.27167 R3 2.09058 0.00028 0.00065 0.00044 0.00109 2.09167 R4 2.27252 -0.00068 -0.00046 -0.00039 -0.00084 2.27167 R5 2.09058 0.00028 0.00065 0.00044 0.00109 2.09167 A1 2.11973 0.00001 0.00065 -0.00044 0.00021 2.11994 A2 2.00871 -0.00008 -0.00100 0.00024 -0.00076 2.00795 A3 2.15474 0.00007 0.00035 0.00020 0.00055 2.15529 A4 2.11973 0.00001 0.00065 -0.00044 0.00021 2.11994 A5 2.00871 -0.00008 -0.00100 0.00024 -0.00076 2.00795 A6 2.15474 0.00007 0.00035 0.00020 0.00055 2.15529 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-1.020892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003075 0.000000 -0.050914 2 6 0 0.003075 0.000000 1.474678 3 8 0 1.030967 0.000000 2.097996 4 1 0 -0.997800 0.000000 1.947324 5 8 0 -1.030967 0.000000 -0.674232 6 1 0 0.997800 0.000000 -0.523560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525605 0.000000 3 O 2.384755 1.202117 0.000000 4 H 2.232137 1.106863 2.034354 0.000000 5 O 1.202117 2.384755 3.454969 2.621766 0.000000 6 H 1.106863 2.232137 2.621766 3.176112 2.034354 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327981 0.688691 0.000000 2 6 0 0.327981 -0.688691 0.000000 3 8 0 -0.327981 -1.696064 0.000000 4 1 0 1.434815 -0.680610 0.000000 5 8 0 0.327981 1.696064 0.000000 6 1 0 -1.434815 0.680610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9272134 4.7914158 4.4133166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9915105007 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.05D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/124510/Gau-1785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000028 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=33286962. 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) = -227.899579588 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0034 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 -0.000047604 0.000000000 0.000060986 2 6 0.000047604 0.000000000 -0.000060986 3 8 -0.000030783 0.000000000 -0.000014056 4 1 0.000002374 0.000000000 -0.000011980 5 8 0.000030783 0.000000000 0.000014056 6 1 -0.000002374 0.000000000 0.000011980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060986 RMS 0.000028440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086946 RMS 0.000026817 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-06 DEPred=-1.02D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-03 DXNew= 6.6773D-01 7.1737D-03 Trust test= 1.05D+00 RLast= 2.39D-03 DXMaxT set to 3.97D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24992 R2 0.05518 0.93541 R3 0.01004 0.02260 0.31665 R4 0.05518 -0.06736 0.02260 0.93541 R5 0.01004 0.02260 -0.00471 0.02260 0.31665 A1 0.01006 0.02044 -0.00391 0.02044 -0.00391 A2 0.01215 -0.02658 0.00271 -0.02658 0.00271 A3 -0.01557 0.00180 -0.00572 0.00180 -0.00572 A4 0.01006 0.02044 -0.00391 0.02044 -0.00391 A5 0.01215 -0.02658 0.00271 -0.02658 0.00271 A6 -0.01557 0.00180 -0.00572 0.00180 -0.00572 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25022 A2 -0.00342 0.16051 A3 -0.00907 0.00682 0.16389 A4 0.00022 -0.00342 -0.00907 0.25022 A5 -0.00342 0.00051 0.00682 -0.00342 0.16051 A6 -0.00907 0.00682 0.00389 -0.00907 0.00682 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16389 D1 0.00000 0.01774 D2 0.00000 0.00000 0.01774 D3 0.00000 0.00000 0.00000 0.01774 D4 0.00000 0.00000 0.00000 0.00000 0.01774 ITU= 1 1 1 1 0 Eigenvalues --- 0.01774 0.01774 0.01774 0.13708 0.16000 Eigenvalues --- 0.22000 0.23136 0.25548 0.31194 0.32136 Eigenvalues --- 0.88778 1.00277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.88596496D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09472 -0.11172 0.01700 Iteration 1 RMS(Cart)= 0.00012250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.86D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88298 -0.00009 -0.00010 -0.00024 -0.00034 2.88263 R2 2.27167 -0.00003 -0.00004 0.00002 -0.00003 2.27165 R3 2.09167 -0.00001 0.00005 -0.00006 -0.00001 2.09166 R4 2.27167 -0.00003 -0.00004 0.00002 -0.00003 2.27165 R5 2.09167 -0.00001 0.00005 -0.00006 -0.00001 2.09166 A1 2.11994 0.00001 -0.00004 0.00011 0.00007 2.12001 A2 2.00795 -0.00002 0.00001 -0.00009 -0.00008 2.00787 A3 2.15529 0.00000 0.00002 -0.00001 0.00001 2.15530 A4 2.11994 0.00001 -0.00004 0.00011 0.00007 2.12001 A5 2.00795 -0.00002 0.00001 -0.00009 -0.00008 2.00787 A6 2.15529 0.00000 0.00002 -0.00001 0.00001 2.15530 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.750394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1069 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2021 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1069 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.4638 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.0472 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.489 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4638 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.0472 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.489 -DE/DX = 0.0 ! ! 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(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003075 0.000000 -0.050914 2 6 0 0.003075 0.000000 1.474678 3 8 0 1.030967 0.000000 2.097996 4 1 0 -0.997800 0.000000 1.947324 5 8 0 -1.030967 0.000000 -0.674232 6 1 0 0.997800 0.000000 -0.523560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525605 0.000000 3 O 2.384755 1.202117 0.000000 4 H 2.232137 1.106863 2.034354 0.000000 5 O 1.202117 2.384755 3.454969 2.621766 0.000000 6 H 1.106863 2.232137 2.621766 3.176112 2.034354 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327981 0.688691 0.000000 2 6 0 0.327981 -0.688691 0.000000 3 8 0 -0.327981 -1.696064 0.000000 4 1 0 1.434815 -0.680610 0.000000 5 8 0 0.327981 1.696064 0.000000 6 1 0 -1.434815 0.680610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9272134 4.7914158 4.4133166 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17485 -19.17485 -10.29800 -10.29776 -1.10805 Alpha occ. eigenvalues -- -1.09479 -0.72203 -0.61424 -0.51670 -0.50772 Alpha occ. eigenvalues -- -0.47500 -0.46517 -0.41418 -0.34532 -0.28385 Alpha virt. eigenvalues -- -0.12868 -0.00882 0.01177 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06549 0.08696 0.09130 0.14137 Alpha virt. eigenvalues -- 0.14630 0.15201 0.18091 0.19775 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24557 0.24746 0.27800 0.29343 Alpha virt. eigenvalues -- 0.30068 0.39085 0.39770 0.45913 0.48986 Alpha virt. eigenvalues -- 0.50683 0.51940 0.56945 0.60051 0.60953 Alpha virt. eigenvalues -- 0.61142 0.66321 0.69918 0.74996 0.78703 Alpha virt. eigenvalues -- 0.88476 0.90919 0.98296 0.99365 1.00791 Alpha virt. eigenvalues -- 1.06243 1.06714 1.08112 1.08684 1.09415 Alpha virt. eigenvalues -- 1.17943 1.27281 1.36327 1.42929 1.46952 Alpha virt. eigenvalues -- 1.47431 1.49311 1.55515 1.59596 1.70847 Alpha virt. eigenvalues -- 1.80320 1.83179 1.89048 1.90067 2.02896 Alpha virt. eigenvalues -- 2.16386 2.17834 2.39015 2.43326 2.47747 Alpha virt. eigenvalues -- 2.52436 2.65601 2.66656 2.68639 2.77317 Alpha virt. eigenvalues -- 2.87798 2.96176 3.18471 3.24153 3.24631 Alpha virt. eigenvalues -- 3.29982 3.30060 3.32180 3.37244 3.48788 Alpha virt. eigenvalues -- 3.55599 3.65212 3.91134 3.91287 4.28458 Alpha virt. eigenvalues -- 4.97423 4.97925 5.09786 5.16047 5.90676 Alpha virt. eigenvalues -- 5.96696 6.71527 6.75613 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97723 7.11662 7.15121 7.15976 Alpha virt. eigenvalues -- 7.21592 23.90152 24.01858 49.88643 49.92312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819791 0.357871 -0.084053 -0.087909 0.393628 0.408932 2 C 0.357871 4.819791 0.393628 0.408932 -0.084053 -0.087909 3 O -0.084053 0.393628 8.023499 -0.050285 0.006847 0.021186 4 H -0.087909 0.408932 -0.050285 0.581230 0.021186 0.007765 5 O 0.393628 -0.084053 0.006847 0.021186 8.023499 -0.050285 6 H 0.408932 -0.087909 0.021186 0.007765 -0.050285 0.581230 Mulliken charges: 1 1 C 0.191740 2 C 0.191740 3 O -0.310822 4 H 0.119082 5 O -0.310822 6 H 0.119082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310822 2 C 0.310822 3 O -0.310822 5 O -0.310822 Electronic spatial extent (au): = 268.3972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3308 YY= -31.0864 ZZ= -21.4818 XY= -3.4441 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3022 YY= -6.4534 ZZ= 3.1512 XY= -3.4441 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.4409 YYYY= -279.9953 ZZZZ= -19.2175 XXXY= -11.7160 XXXZ= 0.0000 YYYX= -11.9808 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5767 XXZZ= -12.4327 YYZZ= -42.8261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.3179 N-N= 1.019915105007D+02 E-N=-7.392396210207D+02 KE= 2.271346853160D+02 Symmetry AG KE= 1.114652851857D+02 Symmetry BG KE= 4.077579973422D+00 Symmetry AU KE= 3.292920673574D+00 Symmetry BU KE= 1.082988994833D+02 B after Tr= -0.012264 0.000000 0.000056 Rot= 0.999990 0.000000 -0.004558 0.000000 Ang= -0.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.52560474 B2=1.20211734 B3=1.10686282 B4=1.20211734 B5=1.10686282 A1=121.46375464 A2=115.04724415 A3=121.46375464 A4=115.04724415 D1=180. D2=180. D3=0. 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-311+G(2d,p)\C2H2O2\ZDANOVSKAIA\22- May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Glyoxal \\0,1\C,0.0034148813,0.,-0.0509437735\C,0.0095646571,0.,1.4746485722\O ,1.037456288,0.,2.0979662225\H,-0.991310553,0.,1.9472944325\O,-1.02447 67496,0.,-0.6742614237\H,1.0042900914,0.,-0.5235896338\\Version=EM64L- G09RevD.01\State=1-AG\HF=-227.8995796\RMSD=9.244e-09\RMSF=2.844e-05\Di pole=0.,0.,0.\Quadrupole=-0.9095221,2.3428525,-1.4333304,0.,-4.4316888 ,0.\PG=C02H [SGH(C2H2O2)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 1 minutes 55.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:23:42 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/124510/Gau-1785.chk" ------- Glyoxal ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0030748879,0.,-0.0509141914 C,0,0.0030748879,0.,1.4746781544 O,0,1.0309665188,0.,2.0979958046 H,0,-0.9978003222,0.,1.9473240146 O,0,-1.0309665188,0.,-0.6742318416 H,0,0.9978003222,0.,-0.5235600516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2021 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1069 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2021 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1069 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.4638 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.0472 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 123.489 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4638 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 115.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 123.489 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(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.003075 0.000000 -0.050914 2 6 0 0.003075 0.000000 1.474678 3 8 0 1.030967 0.000000 2.097996 4 1 0 -0.997800 0.000000 1.947324 5 8 0 -1.030967 0.000000 -0.674232 6 1 0 0.997800 0.000000 -0.523560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525605 0.000000 3 O 2.384755 1.202117 0.000000 4 H 2.232137 1.106863 2.034354 0.000000 5 O 1.202117 2.384755 3.454969 2.621766 0.000000 6 H 1.106863 2.232137 2.621766 3.176112 2.034354 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327981 0.688691 0.000000 2 6 0 0.327981 -0.688691 0.000000 3 8 0 -0.327981 -1.696064 0.000000 4 1 0 1.434815 -0.680610 0.000000 5 8 0 0.327981 1.696064 0.000000 6 1 0 -1.434815 0.680610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9272134 4.7914158 4.4133166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9915105007 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.05D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/124510/Gau-1785.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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=33286962. 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) = -227.899579588 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 120 NOA= 15 NOB= 15 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.32060196D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=33219454. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.31D-14 8.33D-09 XBig12= 3.37D+01 4.24D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.31D-14 8.33D-09 XBig12= 6.06D+00 6.68D-01. 12 vectors produced by pass 2 Test12= 1.31D-14 8.33D-09 XBig12= 4.25D-01 1.50D-01. 12 vectors produced by pass 3 Test12= 1.31D-14 8.33D-09 XBig12= 6.78D-03 1.84D-02. 12 vectors produced by pass 4 Test12= 1.31D-14 8.33D-09 XBig12= 6.47D-05 1.49D-03. 12 vectors produced by pass 5 Test12= 1.31D-14 8.33D-09 XBig12= 1.80D-07 8.23D-05. 8 vectors produced by pass 6 Test12= 1.31D-14 8.33D-09 XBig12= 2.37D-10 3.01D-06. 3 vectors produced by pass 7 Test12= 1.31D-14 8.33D-09 XBig12= 4.32D-13 1.31D-07. 2 vectors produced by pass 8 Test12= 1.31D-14 8.33D-09 XBig12= 2.22D-15 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 85 with 12 vectors. Isotropic polarizability for W= 0.000000 30.18 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17485 -19.17485 -10.29800 -10.29776 -1.10805 Alpha occ. eigenvalues -- -1.09479 -0.72203 -0.61424 -0.51670 -0.50772 Alpha occ. eigenvalues -- -0.47500 -0.46517 -0.41419 -0.34532 -0.28385 Alpha virt. eigenvalues -- -0.12868 -0.00882 0.01177 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06549 0.08696 0.09130 0.14137 Alpha virt. eigenvalues -- 0.14630 0.15201 0.18091 0.19775 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24557 0.24746 0.27800 0.29343 Alpha virt. eigenvalues -- 0.30068 0.39085 0.39770 0.45913 0.48986 Alpha virt. eigenvalues -- 0.50683 0.51940 0.56945 0.60051 0.60953 Alpha virt. eigenvalues -- 0.61142 0.66321 0.69918 0.74996 0.78703 Alpha virt. eigenvalues -- 0.88476 0.90919 0.98296 0.99365 1.00791 Alpha virt. eigenvalues -- 1.06243 1.06714 1.08112 1.08684 1.09415 Alpha virt. eigenvalues -- 1.17943 1.27281 1.36327 1.42929 1.46952 Alpha virt. eigenvalues -- 1.47431 1.49311 1.55515 1.59596 1.70847 Alpha virt. eigenvalues -- 1.80320 1.83179 1.89048 1.90067 2.02896 Alpha virt. eigenvalues -- 2.16386 2.17834 2.39015 2.43326 2.47747 Alpha virt. eigenvalues -- 2.52436 2.65601 2.66656 2.68639 2.77317 Alpha virt. eigenvalues -- 2.87798 2.96176 3.18471 3.24153 3.24631 Alpha virt. eigenvalues -- 3.29982 3.30060 3.32180 3.37244 3.48788 Alpha virt. eigenvalues -- 3.55599 3.65211 3.91134 3.91287 4.28458 Alpha virt. eigenvalues -- 4.97423 4.97925 5.09786 5.16047 5.90676 Alpha virt. eigenvalues -- 5.96696 6.71527 6.75613 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97723 7.11662 7.15121 7.15976 Alpha virt. eigenvalues -- 7.21592 23.90152 24.01858 49.88643 49.92312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819791 0.357871 -0.084053 -0.087909 0.393628 0.408932 2 C 0.357871 4.819791 0.393628 0.408932 -0.084053 -0.087909 3 O -0.084053 0.393628 8.023498 -0.050285 0.006847 0.021186 4 H -0.087909 0.408932 -0.050285 0.581230 0.021186 0.007765 5 O 0.393628 -0.084053 0.006847 0.021186 8.023498 -0.050285 6 H 0.408932 -0.087909 0.021186 0.007765 -0.050285 0.581230 Mulliken charges: 1 1 C 0.191740 2 C 0.191740 3 O -0.310822 4 H 0.119082 5 O -0.310822 6 H 0.119082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310822 2 C 0.310822 3 O -0.310822 5 O -0.310822 APT charges: 1 1 C 0.596750 2 C 0.596750 3 O -0.558160 4 H -0.038589 5 O -0.558160 6 H -0.038589 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.558160 2 C 0.558160 3 O -0.558160 5 O -0.558160 Electronic spatial extent (au): = 268.3972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3308 YY= -31.0864 ZZ= -21.4818 XY= -3.4441 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3022 YY= -6.4534 ZZ= 3.1512 XY= -3.4441 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.4409 YYYY= -279.9953 ZZZZ= -19.2175 XXXY= -11.7160 XXXZ= 0.0000 YYYX= -11.9808 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5767 XXZZ= -12.4327 YYZZ= -42.8261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.3179 N-N= 1.019915105007D+02 E-N=-7.392396228404D+02 KE= 2.271346859958D+02 Symmetry AG KE= 1.114652854253D+02 Symmetry BG KE= 4.077580052690D+00 Symmetry AU KE= 3.292920794963D+00 Symmetry BU KE= 1.082988997229D+02 Exact polarizability: 32.132 4.335 40.132 0.000 0.000 18.272 Approx polarizability: 45.223 13.934 61.509 0.000 0.000 26.024 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 --- -0.0008 -0.0007 -0.0006 3.2935 9.0729 19.5612 Low frequencies --- 125.0148 340.2764 549.5950 Diagonal vibrational polarizability: 8.4354538 5.9934807 60.6193972 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 AU BU AG Frequencies -- 125.0148 340.2764 549.5950 Red. masses -- 4.5105 4.3264 9.4846 Frc consts -- 0.0415 0.2951 1.6879 IR Inten -- 35.1563 52.2217 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.24 -0.13 0.00 -0.13 -0.31 0.00 2 6 0.00 0.00 0.28 0.24 -0.13 0.00 0.13 0.31 0.00 3 8 0.00 0.00 -0.25 -0.19 0.14 0.00 -0.02 0.45 0.00 4 1 0.00 0.00 0.60 0.23 -0.56 0.00 0.12 0.42 0.00 5 8 0.00 0.00 -0.25 -0.19 0.14 0.00 0.02 -0.45 0.00 6 1 0.00 0.00 0.60 0.23 -0.56 0.00 -0.12 -0.42 0.00 4 5 6 AU AG BG Frequencies -- 811.2059 1062.9559 1076.1542 Red. masses -- 1.2301 4.7644 1.8846 Frc consts -- 0.4769 3.1717 1.2859 IR Inten -- 2.0386 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.33 -0.23 0.00 0.00 0.00 -0.19 2 6 0.00 0.00 0.10 -0.33 0.23 0.00 0.00 0.00 0.19 3 8 0.00 0.00 -0.03 0.04 -0.07 0.00 0.00 0.00 -0.04 4 1 0.00 0.00 -0.70 -0.36 0.45 0.00 0.00 0.00 -0.68 5 8 0.00 0.00 -0.03 -0.04 0.07 0.00 0.00 0.00 0.04 6 1 0.00 0.00 -0.70 0.36 -0.45 0.00 0.00 0.00 0.68 7 8 9 BU AG BU Frequencies -- 1336.0264 1375.8152 1793.9400 Red. masses -- 1.2001 1.2119 11.4155 Frc consts -- 1.2621 1.3515 21.6452 IR Inten -- 7.4539 0.0000 214.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.00 0.05 -0.04 0.00 0.25 0.45 0.00 2 6 0.05 -0.06 0.00 -0.05 0.04 0.00 0.25 0.45 0.00 3 8 -0.04 0.00 0.00 0.05 0.03 0.00 -0.21 -0.33 0.00 4 1 0.07 0.70 0.00 -0.06 -0.70 0.00 0.28 -0.04 0.00 5 8 -0.04 0.00 0.00 -0.05 -0.03 0.00 -0.21 -0.33 0.00 6 1 0.07 0.70 0.00 0.06 0.70 0.00 0.28 -0.04 0.00 10 11 12 AG BU AG Frequencies -- 1794.9237 2938.5176 2942.3475 Red. masses -- 9.1064 1.0902 1.0875 Frc consts -- 17.2858 5.5464 5.5471 IR Inten -- 0.0000 124.3614 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.41 0.00 0.06 0.00 0.00 0.06 -0.01 0.00 2 6 -0.26 -0.41 0.00 0.06 0.00 0.00 -0.06 0.01 0.00 3 8 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 0.36 0.00 -0.70 0.01 0.00 0.70 -0.01 0.00 5 8 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.20 -0.36 0.00 -0.70 0.01 0.00 -0.70 0.01 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 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 58.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 32.26946 376.66136 408.93082 X 0.10854 0.99409 0.00000 Y 0.99409 -0.10854 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.68408 0.22995 0.21181 Rotational constants (GHZ): 55.92721 4.79142 4.41332 Zero-point vibrational energy 96579.1 (Joules/Mol) 23.08297 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.87 489.58 790.74 1167.14 1529.35 (Kelvin) 1548.34 1922.24 1979.49 2581.08 2582.49 4227.87 4233.38 Zero-point correction= 0.036785 (Hartree/Particle) Thermal correction to Energy= 0.041020 Thermal correction to Enthalpy= 0.041964 Thermal correction to Gibbs Free Energy= 0.011077 Sum of electronic and zero-point Energies= -227.862795 Sum of electronic and thermal Energies= -227.858560 Sum of electronic and thermal Enthalpies= -227.857616 Sum of electronic and thermal Free Energies= -227.888503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.740 12.170 65.007 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.095 Rotational 0.889 2.981 21.746 Vibrational 23.963 6.209 5.167 Vibration 1 0.610 1.928 3.021 Vibration 2 0.720 1.595 1.211 Vibration 3 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.803559D-05 -5.094982 -11.731630 Total V=0 0.668240D+12 11.824932 27.227913 Vib (Bot) 0.366730D-16 -16.435654 -37.844491 Vib (Bot) 1 0.163273D+01 0.212915 0.490254 Vib (Bot) 2 0.545594D+00 -0.263131 -0.605881 Vib (Bot) 3 0.285653D+00 -0.544161 -1.252977 Vib (V=0) 0.304973D+01 0.484261 1.115052 Vib (V=0) 1 0.220757D+01 0.343915 0.791894 Vib (V=0) 2 0.124005D+01 0.093439 0.215151 Vib (V=0) 3 0.107585D+01 0.031750 0.073107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173644D+08 7.239659 16.669930 Rotational 0.126186D+05 4.101013 9.442931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047600 0.000000000 0.000060995 2 6 0.000047600 0.000000000 -0.000060995 3 8 -0.000030755 0.000000000 -0.000014036 4 1 0.000002350 0.000000000 -0.000011971 5 8 0.000030755 0.000000000 0.000014036 6 1 -0.000002350 0.000000000 0.000011971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060995 RMS 0.000028437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086927 RMS 0.000026807 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22393 R2 0.05221 0.86010 R3 0.00223 0.03383 0.30596 R4 0.05221 0.00147 0.00673 0.86010 R5 0.00223 0.00673 0.00151 0.03383 0.30596 A1 0.00566 0.02536 -0.01072 0.01602 -0.00378 A2 0.00854 -0.04050 0.01043 -0.00746 0.00390 A3 -0.01420 0.01513 0.00029 -0.00856 -0.00012 A4 0.00566 0.01602 -0.00378 0.02536 -0.01072 A5 0.00854 -0.00746 0.00390 -0.04050 0.01043 A6 -0.01420 -0.00856 -0.00012 0.01513 0.00029 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.13157 A2 -0.05357 0.08794 A3 -0.07800 -0.03437 0.11238 A4 0.03764 -0.03184 -0.00579 0.13157 A5 -0.03184 0.02787 0.00397 -0.05357 0.08794 A6 -0.00579 0.00397 0.00182 -0.07800 -0.03437 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.11238 D1 0.00000 0.02294 D2 0.00000 -0.00084 0.04002 D3 0.00000 -0.00084 -0.03816 0.04002 D4 0.00000 -0.02463 0.00270 0.00270 0.03003 ITU= 0 Eigenvalues --- 0.00319 0.05164 0.07818 0.08535 0.13384 Eigenvalues --- 0.17636 0.22327 0.24380 0.30371 0.31264 Eigenvalues --- 0.86220 0.87863 Angle between quadratic step and forces= 22.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88298 -0.00009 0.00000 -0.00037 -0.00037 2.88260 R2 2.27167 -0.00003 0.00000 -0.00002 -0.00002 2.27165 R3 2.09167 -0.00001 0.00000 -0.00001 -0.00001 2.09166 R4 2.27167 -0.00003 0.00000 -0.00002 -0.00002 2.27165 R5 2.09167 -0.00001 0.00000 -0.00001 -0.00001 2.09166 A1 2.11994 0.00001 0.00000 0.00006 0.00006 2.12000 A2 2.00795 -0.00002 0.00000 -0.00007 -0.00007 2.00788 A3 2.15529 0.00000 0.00000 0.00001 0.00001 2.15530 A4 2.11994 0.00001 0.00000 0.00006 0.00006 2.12000 A5 2.00795 -0.00002 0.00000 -0.00007 -0.00007 2.00788 A6 2.15529 0.00000 0.00000 0.00001 0.00001 2.15530 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.906161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1069 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2021 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1069 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.4638 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.0472 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.489 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4638 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.0472 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.489 -DE/DX = 0.0 ! ! 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(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-311+G(2d,p)\C2H2O2\ZDANOVSKAIA\22- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\Glyoxal\\0,1\C,-0.0030748879,0.,-0.0509141914\C,0.003 0748879,0.,1.4746781544\O,1.0309665188,0.,2.0979958046\H,-0.9978003222 ,0.,1.9473240146\O,-1.0309665188,0.,-0.6742318416\H,0.9978003222,0.,-0 .5235600516\\Version=EM64L-G09RevD.01\State=1-AG\HF=-227.8995796\RMSD= 1.185e-09\RMSF=2.844e-05\ZeroPoint=0.0367851\Thermal=0.0410197\Dipole= 0.,0.,0.\DipoleDeriv=0.8677829,0.,0.1045742,0.,0.2503051,0.,0.1343156, 0.,0.6721608,0.8677829,0.,0.1045742,0.,0.2503051,0.,0.1343156,0.,0.672 1608,-0.7147309,0.,-0.2022905,0.,-0.333666,0.,-0.205319,0.,-0.6260836, -0.153052,0.,0.0977163,0.,0.083361,0.,0.0710034,0.,-0.0460772,-0.71473 09,0.,-0.2022905,0.,-0.333666,0.,-0.205319,0.,-0.6260836,-0.153052,0., 0.0977163,0.,0.083361,0.,0.0710034,0.,-0.0460772\Polar=37.0235295,0.,1 8.2717612,5.8307094,0.,35.2405938\PG=C02H [SGH(C2H2O2)]\NImag=0\\0.919 08606,0.,0.15355706,0.14842522,0.,0.57746429,-0.09387744,0.,0.07084882 ,0.91908606,0.,-0.09767434,0.,0.,0.15355706,0.07084882,0.,-0.14969105, 0.14842522,0.,0.57746429,-0.01258477,0.,-0.03284564,-0.59730681,0.,-0. 28490359,0.64569969,0.,0.02434299,0.,0.,-0.04807509,0.,0.,0.01638848,- 0.05910308,0.,-0.02052719,-0.28778707,0.,-0.27870977,0.34904212,0.,0.2 9193081,-0.00238089,0.,-0.00648983,-0.21293615,0.,0.10496502,-0.046115 96,0.,-0.00485940,0.25764737,0.,0.02088314,0.,0.,-0.05303376,0.,0.,0.0 1658558,0.,0.,0.02101026,0.03251612,0.,-0.00851360,0.09509999,0.,-0.12 002266,-0.02403579,0.,0.02110400,-0.09747258,0.,0.10980693,-0.59730681 ,0.,-0.28490359,-0.01258477,0.,-0.03284564,0.00585738,0.,-0.00126040,0 .00445048,0.,-0.00599670,0.64569969,0.,-0.04807509,0.,0.,0.02434299,0. ,0.,-0.00455208,0.,0.,-0.00468988,0.,0.,0.01638848,-0.28778707,0.,-0.2 7870977,-0.05910308,0.,-0.02052719,-0.00126040,0.,-0.01723959,0.003967 83,0.,0.00344175,0.34904212,0.,0.29193081,-0.21293615,0.,0.10496502,-0 .00238089,0.,-0.00648983,0.00445048,0.,0.00396783,-0.00066484,0.,-0.00 011105,-0.04611596,0.,-0.00485940,0.25764737,0.,-0.05303376,0.,0.,0.02 088314,0.,0.,-0.00468988,0.,0.,-0.00075534,0.,0.,0.01658558,0.,0.,0.02 101026,0.09509999,0.,-0.12002266,0.03251612,0.,-0.00851360,-0.00599670 ,0.,0.00344175,-0.00011105,0.,-0.00581641,-0.02403579,0.,0.02110400,-0 .09747258,0.,0.10980693\\0.00004760,0.,-0.00006100,-0.00004760,0.,0.00 006100,0.00003076,0.,0.00001404,-0.00000235,0.,0.00001197,-0.00003076, 0.,-0.00001404,0.00000235,0.,-0.00001197\\\@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 1 minutes 31.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:23:50 2017.