Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262331/Gau-90338.inp" -scrdir="/scratch/webmo-1704971/262331/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 90339. 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 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C2H2O2 glyoxal C2h (MeOH) ------------------------- 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 1.52519 B2 1.20212 B3 1.10698 B4 1.20212 B5 1.10698 A1 121.4741 A2 115.03796 A3 121.4741 A4 115.03796 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) 1.5252 estimate D2E/DX2 ! ! R2 R(1,5) 1.2021 estimate D2E/DX2 ! ! R3 R(1,6) 1.107 estimate D2E/DX2 ! ! R4 R(2,3) 1.2021 estimate D2E/DX2 ! ! R5 R(2,4) 1.107 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.4741 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.038 estimate D2E/DX2 ! ! A3 A(5,1,6) 123.4879 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4741 estimate D2E/DX2 ! ! A5 A(1,2,4) 115.038 estimate D2E/DX2 ! ! A6 A(3,2,4) 123.4879 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 EigMax=2.50D+02 EigMin=1.00D-04 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 1.525192 3 8 0 1.025261 0.000000 2.152835 4 1 0 -1.002951 0.000000 1.993684 5 8 0 -1.025261 0.000000 -0.627644 6 1 0 1.002951 0.000000 -0.468493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 O 2.384504 1.202122 0.000000 4 H 2.231745 1.106976 2.034446 0.000000 5 O 1.202122 2.384504 3.454809 2.621423 0.000000 6 H 1.106976 2.231745 2.621423 3.175839 2.034446 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 -0.327892 0.688505 0.000000 2 6 0 0.327892 -0.688505 0.000000 3 8 0 -0.327892 -1.695999 -0.000000 4 1 0 1.434837 -0.680244 -0.000000 5 8 0 0.327892 1.695999 -0.000000 6 1 0 -1.434837 0.680244 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9454566 4.7920690 4.4139843 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 101.9975960674 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 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (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) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (AG) (BU) (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 of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=41662850. 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) = -227.899575172 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.17487 -19.17487 -10.29799 -10.29775 -1.10807 Alpha occ. eigenvalues -- -1.09480 -0.72214 -0.61421 -0.51669 -0.50775 Alpha occ. eigenvalues -- -0.47499 -0.46521 -0.41418 -0.34530 -0.28389 Alpha virt. eigenvalues -- -0.12872 -0.00878 0.01179 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06548 0.08697 0.09133 0.14138 Alpha virt. eigenvalues -- 0.14629 0.15209 0.18092 0.19774 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24558 0.24745 0.27799 0.29344 Alpha virt. eigenvalues -- 0.30084 0.39082 0.39771 0.45913 0.48982 Alpha virt. eigenvalues -- 0.50681 0.51935 0.56946 0.60061 0.60951 Alpha virt. eigenvalues -- 0.61140 0.66316 0.69920 0.74995 0.78699 Alpha virt. eigenvalues -- 0.88481 0.90915 0.98299 0.99371 1.00793 Alpha virt. eigenvalues -- 1.06242 1.06721 1.08113 1.08687 1.09415 Alpha virt. eigenvalues -- 1.17946 1.27295 1.36335 1.42938 1.46951 Alpha virt. eigenvalues -- 1.47422 1.49315 1.55524 1.59596 1.70856 Alpha virt. eigenvalues -- 1.80318 1.83175 1.89050 1.90076 2.02888 Alpha virt. eigenvalues -- 2.16397 2.17831 2.39016 2.43324 2.47747 Alpha virt. eigenvalues -- 2.52417 2.65620 2.66655 2.68646 2.77324 Alpha virt. eigenvalues -- 2.87809 2.96207 3.18451 3.24117 3.24627 Alpha virt. eigenvalues -- 3.29981 3.30049 3.32177 3.37270 3.48799 Alpha virt. eigenvalues -- 3.55604 3.65219 3.91123 3.91279 4.28530 Alpha virt. eigenvalues -- 4.97421 4.97924 5.09790 5.16057 5.90679 Alpha virt. eigenvalues -- 5.96712 6.71530 6.75616 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97726 7.11668 7.15120 7.15980 Alpha virt. eigenvalues -- 7.21589 23.90172 24.01843 49.88641 49.92318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819724 0.357946 -0.084041 -0.087926 0.393594 0.408930 2 C 0.357946 4.819724 0.393594 0.408930 -0.084041 -0.087926 3 O -0.084041 0.393594 8.023529 -0.050296 0.006852 0.021186 4 H -0.087926 0.408930 -0.050296 0.581284 0.021186 0.007770 5 O 0.393594 -0.084041 0.006852 0.021186 8.023529 -0.050296 6 H 0.408930 -0.087926 0.021186 0.007770 -0.050296 0.581284 Mulliken charges: 1 1 C 0.191772 2 C 0.191772 3 O -0.310824 4 H 0.119052 5 O -0.310824 6 H 0.119052 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310824 2 C 0.310824 3 O -0.310824 5 O -0.310824 Electronic spatial extent (au): = 268.3651 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= -21.3319 YY= -31.0861 ZZ= -21.4815 XY= -3.4420 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3013 YY= -6.4529 ZZ= 3.1517 XY= -3.4420 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= -50.4400 YYYY= -279.9497 ZZZZ= -19.2166 XXXY= -11.7131 XXXZ= 0.0000 YYYX= -11.9760 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -50.5726 XXZZ= -12.4325 YYZZ= -42.8198 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.3177 N-N= 1.019975960674D+02 E-N=-7.392516442641D+02 KE= 2.271349847258D+02 Symmetry AG KE= 1.114658144400D+02 Symmetry BG KE= 4.077746483150D+00 Symmetry AU KE= 3.292678527900D+00 Symmetry BU KE= 1.082987452748D+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 0.000069806 -0.000000000 -0.000121483 2 6 -0.000069806 0.000000000 0.000121483 3 8 -0.000016807 -0.000000000 -0.000021285 4 1 0.000059136 -0.000000000 -0.000017289 5 8 0.000016807 0.000000000 0.000021285 6 1 -0.000059136 0.000000000 0.000017289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121483 RMS 0.000051814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082912 RMS 0.000033850 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29872 R2 0.00000 1.03764 R3 0.00000 0.00000 0.32922 R4 0.00000 0.00000 0.00000 1.03764 R5 0.00000 0.00000 0.00000 0.00000 0.32922 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 0.00433 D2 0.00000 0.00000 0.00433 D3 0.00000 0.00000 0.00000 0.00433 D4 0.00000 0.00000 0.00000 0.00000 0.00433 ITU= 0 Eigenvalues --- 0.00433 0.00433 0.00433 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.29872 0.32922 0.32922 Eigenvalues --- 1.03764 1.03764 RFO step: Lambda=-5.46996422D-08 EMin= 4.32711919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.81D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88219 0.00008 0.00000 0.00028 0.00028 2.88247 R2 2.27168 -0.00003 0.00000 -0.00002 -0.00002 2.27166 R3 2.09188 -0.00006 0.00000 -0.00018 -0.00018 2.09170 R4 2.27168 -0.00003 0.00000 -0.00002 -0.00002 2.27166 R5 2.09188 -0.00006 0.00000 -0.00018 -0.00018 2.09170 A1 2.12012 -0.00002 0.00000 -0.00009 -0.00009 2.12003 A2 2.00779 0.00002 0.00000 0.00011 0.00011 2.00790 A3 2.15527 0.00000 0.00000 -0.00001 -0.00001 2.15526 A4 2.12012 -0.00002 0.00000 -0.00009 -0.00009 2.12003 A5 2.00779 0.00002 0.00000 0.00011 0.00011 2.00790 A6 2.15527 0.00000 0.00000 -0.00001 -0.00001 2.15526 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 0.000083 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-2.734982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,6) 1.107 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.2021 -DE/DX = 0.0 ! ! R5 R(2,4) 1.107 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.4741 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.038 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.4879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4741 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.038 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.4879 -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 0.000000 -0.000000 0.000000 2 6 0 -0.000000 0.000000 1.525192 3 8 0 1.025261 0.000000 2.152835 4 1 0 -1.002951 0.000000 1.993684 5 8 0 -1.025261 -0.000000 -0.627644 6 1 0 1.002951 -0.000000 -0.468493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 O 2.384504 1.202122 0.000000 4 H 2.231745 1.106976 2.034446 0.000000 5 O 1.202122 2.384504 3.454809 2.621423 0.000000 6 H 1.106976 2.231745 2.621423 3.175839 2.034446 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 -0.327892 0.688505 0.000000 2 6 0 0.327892 -0.688505 -0.000000 3 8 0 -0.327892 -1.695999 0.000000 4 1 0 1.434837 -0.680244 0.000000 5 8 0 0.327892 1.695999 0.000000 6 1 0 -1.434837 0.680244 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9454566 4.7920690 4.4139843 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 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=1.52519153 B2=1.2021218 B3=1.10697583 B4=1.2021218 B5=1.10697583 A1=121.474103 A2=115.0379644 A3=121.474103 A4=115.0379644 D1=180. D2=180. D3=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C2H2O2\ESSELMAN\24-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2O2 glyoxal C2h (MeOH)\\0, 1\C,0.,0.,0.\C,0.,0.,1.525191527\O,1.0252611186,0.,2.152835099\H,-1.00 29506053,0.,1.9936843876\O,-1.0252611186,0.,-0.627643572\H,1.002950605 3,0.,-0.4684928606\\Version=ES64L-G16RevC.01\State=1-AG\HF=-227.899575 2\RMSD=8.906e-09\RMSF=5.181e-05\Dipole=0.,0.,0.\Quadrupole=-0.873088,2 .3432083,-1.4701203,0.,-4.4280199,0.\PG=C02H [SGH(C2H2O2)]\\@ The archive entry for this job was punched. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 37.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 21:48:39 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262331/Gau-90339.chk" ------------------------- C2H2O2 glyoxal C2h (MeOH) ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.525191527 O,0,1.0252611186,0.,2.152835099 H,0,-1.0029506053,0.,1.9936843876 O,0,-1.0252611186,0.,-0.627643572 H,0,1.0029506053,0.,-0.4684928606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2021 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.107 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2021 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.107 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.4741 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.038 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 123.4879 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4741 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 115.038 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 123.4879 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 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 0.000000 0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.525192 3 8 0 1.025261 0.000000 2.152835 4 1 0 -1.002951 -0.000000 1.993684 5 8 0 -1.025261 -0.000000 -0.627644 6 1 0 1.002951 0.000000 -0.468493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 O 2.384504 1.202122 0.000000 4 H 2.231745 1.106976 2.034446 0.000000 5 O 1.202122 2.384504 3.454809 2.621423 0.000000 6 H 1.106976 2.231745 2.621423 3.175839 2.034446 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 -0.327892 0.688505 0.000000 2 6 0 0.327892 -0.688505 0.000000 3 8 0 -0.327892 -1.695999 -0.000000 4 1 0 1.434837 -0.680244 0.000000 5 8 0 0.327892 1.695999 -0.000000 6 1 0 -1.434837 0.680244 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9454566 4.7920690 4.4139843 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 101.9975960674 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-1704971/262331/Gau-90339.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=41662850. 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) = -227.899575172 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 0.32051029D+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=41612557. 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 4.25D+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= 4.24D-01 1.50D-01. 12 vectors produced by pass 3 Test12= 1.31D-14 8.33D-09 XBig12= 6.81D-03 1.85D-02. 12 vectors produced by pass 4 Test12= 1.31D-14 8.33D-09 XBig12= 6.46D-05 1.47D-03. 12 vectors produced by pass 5 Test12= 1.31D-14 8.33D-09 XBig12= 1.80D-07 8.20D-05. 8 vectors produced by pass 6 Test12= 1.31D-14 8.33D-09 XBig12= 2.37D-10 3.04D-06. 3 vectors produced by pass 7 Test12= 1.31D-14 8.33D-09 XBig12= 4.31D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 83 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 -- -19.17487 -19.17487 -10.29799 -10.29775 -1.10807 Alpha occ. eigenvalues -- -1.09480 -0.72214 -0.61421 -0.51669 -0.50775 Alpha occ. eigenvalues -- -0.47499 -0.46521 -0.41418 -0.34530 -0.28389 Alpha virt. eigenvalues -- -0.12872 -0.00878 0.01179 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06548 0.08697 0.09133 0.14138 Alpha virt. eigenvalues -- 0.14629 0.15209 0.18092 0.19774 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24558 0.24745 0.27799 0.29344 Alpha virt. eigenvalues -- 0.30084 0.39082 0.39771 0.45913 0.48982 Alpha virt. eigenvalues -- 0.50681 0.51935 0.56946 0.60061 0.60951 Alpha virt. eigenvalues -- 0.61140 0.66316 0.69920 0.74995 0.78699 Alpha virt. eigenvalues -- 0.88481 0.90915 0.98299 0.99371 1.00793 Alpha virt. eigenvalues -- 1.06242 1.06721 1.08113 1.08687 1.09415 Alpha virt. eigenvalues -- 1.17946 1.27295 1.36335 1.42938 1.46951 Alpha virt. eigenvalues -- 1.47422 1.49315 1.55524 1.59596 1.70856 Alpha virt. eigenvalues -- 1.80318 1.83175 1.89050 1.90076 2.02888 Alpha virt. eigenvalues -- 2.16397 2.17831 2.39016 2.43324 2.47747 Alpha virt. eigenvalues -- 2.52417 2.65620 2.66655 2.68646 2.77324 Alpha virt. eigenvalues -- 2.87809 2.96207 3.18451 3.24117 3.24627 Alpha virt. eigenvalues -- 3.29981 3.30049 3.32177 3.37270 3.48799 Alpha virt. eigenvalues -- 3.55604 3.65219 3.91123 3.91279 4.28530 Alpha virt. eigenvalues -- 4.97421 4.97924 5.09790 5.16057 5.90679 Alpha virt. eigenvalues -- 5.96712 6.71530 6.75616 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97726 7.11668 7.15120 7.15980 Alpha virt. eigenvalues -- 7.21589 23.90172 24.01843 49.88641 49.92318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819723 0.357947 -0.084041 -0.087926 0.393594 0.408930 2 C 0.357947 4.819723 0.393594 0.408930 -0.084041 -0.087926 3 O -0.084041 0.393594 8.023529 -0.050296 0.006852 0.021186 4 H -0.087926 0.408930 -0.050296 0.581284 0.021186 0.007770 5 O 0.393594 -0.084041 0.006852 0.021186 8.023529 -0.050296 6 H 0.408930 -0.087926 0.021186 0.007770 -0.050296 0.581284 Mulliken charges: 1 1 C 0.191772 2 C 0.191772 3 O -0.310824 4 H 0.119052 5 O -0.310824 6 H 0.119052 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310824 2 C 0.310824 3 O -0.310824 5 O -0.310824 APT charges: 1 1 C 0.596657 2 C 0.596657 3 O -0.558043 4 H -0.038614 5 O -0.558043 6 H -0.038614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.558043 2 C 0.558043 3 O -0.558043 5 O -0.558043 Electronic spatial extent (au): = 268.3651 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= -21.3319 YY= -31.0861 ZZ= -21.4815 XY= -3.4420 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3013 YY= -6.4530 ZZ= 3.1517 XY= -3.4420 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= -50.4400 YYYY= -279.9497 ZZZZ= -19.2166 XXXY= -11.7131 XXXZ= -0.0000 YYYX= -11.9760 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -50.5726 XXZZ= -12.4325 YYZZ= -42.8198 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.3177 N-N= 1.019975960674D+02 E-N=-7.392516467745D+02 KE= 2.271349860182D+02 Symmetry AG KE= 1.114658148980D+02 Symmetry BG KE= 4.077746674858D+00 Symmetry AU KE= 3.292678772396D+00 Symmetry BU KE= 1.082987456730D+02 Exact polarizability: 32.132 4.336 40.129 0.000 0.000 18.273 Approx polarizability: 45.223 13.941 61.521 0.000 0.000 26.023 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 --- -4.9845 0.0013 0.0013 0.0016 1.9472 12.0950 Low frequencies --- 123.7117 340.2339 549.8795 Diagonal vibrational polarizability: 8.4433367 5.9940544 61.8625117 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 -- 123.7117 340.2339 549.8795 Red. masses -- 4.5160 4.3304 9.4877 Frc consts -- 0.0407 0.2953 1.6902 IR Inten -- 35.1344 52.2486 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 -- 811.4546 1063.6090 1076.3240 Red. masses -- 1.2297 4.7627 1.8851 Frc consts -- 0.4771 3.1745 1.2867 IR Inten -- 2.0309 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 -- 1336.5481 1376.2720 1793.5288 Red. masses -- 1.1998 1.2122 11.4164 Frc consts -- 1.2627 1.3528 21.6369 IR Inten -- 7.4059 0.0000 214.0976 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 -- 1794.5369 2936.9246 2940.7405 Red. masses -- 9.0946 1.0902 1.0875 Frc consts -- 17.2560 5.5403 5.5409 IR Inten -- 0.0000 124.4111 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 -- 32.258941 376.610022 408.868963 X 0.108537 0.994092 0.000000 Y 0.994092 -0.108537 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.68496 0.22998 0.21184 Rotational constants (GHZ): 55.94546 4.79207 4.41398 Zero-point vibrational energy 96561.1 (Joules/Mol) 23.07867 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.99 489.52 791.15 1167.50 1530.30 (Kelvin) 1548.59 1922.99 1980.15 2580.49 2581.94 4225.58 4231.07 Zero-point correction= 0.036778 (Hartree/Particle) Thermal correction to Energy= 0.041015 Thermal correction to Enthalpy= 0.041959 Thermal correction to Gibbs Free Energy= 0.011063 Sum of electronic and zero-point Energies= -227.862797 Sum of electronic and thermal Energies= -227.858560 Sum of electronic and thermal Enthalpies= -227.857616 Sum of electronic and thermal Free Energies= -227.888512 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.737 12.170 65.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.095 Rotational 0.889 2.981 21.745 Vibrational 23.960 6.208 5.186 Vibration 1 0.610 1.929 3.042 Vibration 2 0.720 1.595 1.211 Vibration 3 0.905 1.140 0.544 Q Log10(Q) Ln(Q) Total Bot 0.815244D-05 -5.088713 -11.717194 Total V=0 0.673085D+12 11.828070 27.235138 Vib (Bot) 0.372179D-16 -16.429249 -37.829743 Vib (Bot) 1 0.165044D+01 0.217600 0.501044 Vib (Bot) 2 0.545676D+00 -0.263065 -0.605731 Vib (Bot) 3 0.285427D+00 -0.544505 -1.253769 Vib (V=0) 0.307280D+01 0.487534 1.122588 Vib (V=0) 1 0.222452D+01 0.347236 0.799540 Vib (V=0) 2 0.124011D+01 0.093460 0.215200 Vib (V=0) 3 0.107573D+01 0.031704 0.073002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173643D+08 7.239657 16.669927 Rotational 0.126148D+05 4.100879 9.442622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069832 0.000000000 -0.000121441 2 6 -0.000069832 -0.000000000 0.000121441 3 8 -0.000016793 -0.000000000 -0.000021271 4 1 0.000059139 0.000000000 -0.000017284 5 8 0.000016793 0.000000000 0.000021271 6 1 -0.000059139 -0.000000000 0.000017284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121441 RMS 0.000051806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082889 RMS 0.000033845 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 0.22447 R2 0.05223 0.85963 R3 0.00223 0.03385 0.30563 R4 0.05223 0.00143 0.00673 0.85963 R5 0.00223 0.00673 0.00152 0.03385 0.30563 A1 0.00567 0.02530 -0.01073 0.01603 -0.00379 A2 0.00855 -0.04047 0.01045 -0.00748 0.00390 A3 -0.01422 0.01517 0.00028 -0.00855 -0.00011 A4 0.00567 0.01603 -0.00379 0.02530 -0.01073 A5 0.00855 -0.00748 0.00390 -0.04047 0.01045 A6 -0.01422 -0.00855 -0.00011 0.01517 0.00028 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 0.13149 A2 -0.05356 0.08799 A3 -0.07794 -0.03443 0.11237 A4 0.03766 -0.03185 -0.00581 0.13149 A5 -0.03185 0.02786 0.00399 -0.05356 0.08799 A6 -0.00581 0.00399 0.00182 -0.07794 -0.03443 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 0.11237 D1 0.00000 0.02283 D2 -0.00000 -0.00088 0.03999 D3 0.00000 -0.00088 -0.03816 0.03999 D4 0.00000 -0.02459 0.00271 0.00271 0.03001 ITU= 0 Eigenvalues --- 0.00313 0.05155 0.07815 0.08541 0.13391 Eigenvalues --- 0.17625 0.22374 0.24372 0.30338 0.31236 Eigenvalues --- 0.86178 0.87814 Angle between quadratic step and forces= 13.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88219 0.00008 0.00000 0.00039 0.00039 2.88258 R2 2.27168 -0.00003 0.00000 -0.00003 -0.00003 2.27165 R3 2.09188 -0.00006 0.00000 -0.00020 -0.00020 2.09168 R4 2.27168 -0.00003 0.00000 -0.00003 -0.00003 2.27165 R5 2.09188 -0.00006 0.00000 -0.00020 -0.00020 2.09168 A1 2.12012 -0.00002 0.00000 -0.00009 -0.00009 2.12003 A2 2.00779 0.00002 0.00000 0.00009 0.00009 2.00788 A3 2.15527 0.00000 0.00000 0.00001 0.00001 2.15528 A4 2.12012 -0.00002 0.00000 -0.00009 -0.00009 2.12003 A5 2.00779 0.00002 0.00000 0.00009 0.00009 2.00788 A6 2.15527 0.00000 0.00000 0.00001 0.00001 2.15528 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 0.000083 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.307277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,6) 1.107 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.2021 -DE/DX = 0.0 ! ! R5 R(2,4) 1.107 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.4741 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.038 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.4879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4741 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.038 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.4879 -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 Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.301779D+02 0.447190D+01 0.497566D+01 aniso 0.205734D+02 0.304866D+01 0.339209D+01 xx 0.369770D+02 0.547943D+01 0.609668D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.182730D+02 0.270778D+01 0.301281D+01 zx 0.583747D+01 0.865024D+00 0.962469D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.352836D+02 0.522850D+01 0.581749D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C2H2O2\ESSELMAN\24-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H2O2 glyoxal C2h (MeOH)\\0,1\C,0.,0.,0.\C,0.,0.,1.52519 1527\O,1.0252611186,0.,2.152835099\H,-1.0029506053,0.,1.9936843876\O,- 1.0252611186,0.,-0.627643572\H,1.0029506053,0.,-0.4684928606\\Version= ES64L-G16RevC.01\State=1-AG\HF=-227.8995752\RMSD=1.054e-09\RMSF=5.181e -05\ZeroPoint=0.0367782\Thermal=0.0410149\ETot=-227.8585602\HTot=-227. 857616\GTot=-227.888512\Dipole=0.,0.,0.\DipoleDeriv=0.8668337,0.,0.104 9172,0.,0.2504109,0.,0.1350817,0.,0.6727261,0.8668337,0.,0.1049172,0., 0.2504109,0.,0.1350817,0.,0.6727261,-0.7130327,0.,-0.2022365,0.,-0.333 6558,0.,-0.2056408,0.,-0.6274393,-0.153801,0.,0.0973194,0.,0.083245,0. ,0.0705591,0.,-0.0452868,-0.7130327,0.,-0.2022365,0.,-0.3336558,0.,-0. 2056408,0.,-0.6274393,-0.153801,0.,0.0973194,0.,0.083245,0.,0.0705591, 0.,-0.0452868\Polar=36.9770039,0.,18.2729899,5.8374742,0.,35.283649\Qu adrupole=-0.8730881,2.3432091,-1.4701211,0.,-4.4280212,0.\PG=C02H [SGH (C2H2O2)]\NImag=0\\0.91720548,0.,0.15345911,0.14979087,0.,0.57901122,- 0.09441123,0.,0.07110360,0.91720548,0.,-0.09766856,0.,0.,0.15345911,0. 07110360,0.,-0.14955401,0.14979087,0.,0.57901122,-0.01223824,0.,-0.032 83588,-0.59457275,0.,-0.28604335,0.64244912,0.,0.02434299,0.,0.,-0.047 96591,0.,0.,0.01627715,-0.05909139,0.,-0.02094555,-0.28890330,0.,-0.28 090099,0.35032233,0.,0.29465511,-0.00249942,0.,-0.00645839,-0.21348384 ,0.,0.10444315,-0.04600589,0.,-0.00514121,0.25817937,0.,0.02089309,0., 0.,-0.05306073,0.,0.,0.01658721,0.,0.,0.02102880,0.03254979,0.,-0.0084 3018,0.09455044,0.,-0.11918049,-0.02430353,0.,0.02098345,-0.09671857,0 .,0.10900369,-0.59457275,0.,-0.28604335,-0.01223824,0.,-0.03283588,0.0 0589514,0.,-0.00114997,0.00447261,0.,-0.00598961,0.64244912,0.,-0.0479 6591,0.,0.,0.02434299,0.,0.,-0.00454933,0.,0.,-0.00469211,0.,0.,0.0162 7715,-0.28890330,0.,-0.28090099,-0.05909139,0.,-0.02094555,-0.00114997 ,0.,-0.01723224,0.00396353,0.,0.00344022,0.35032233,0.,0.29465511,-0.2 1348384,0.,0.10444315,-0.00249942,0.,-0.00645839,0.00447261,0.,0.00396 353,-0.00066283,0.,-0.00008852,-0.04600589,0.,-0.00514121,0.25817937,0 .,-0.05306073,0.,0.,0.02089309,0.,0.,-0.00469211,0.,0.,-0.00075627,0., 0.,0.01658721,0.,0.,0.02102880,0.09455044,0.,-0.11918049,0.03254979,0. ,-0.00843018,-0.00598961,0.,0.00344022,-0.00008852,0.,-0.00581669,-0.0 2430353,0.,0.02098345,-0.09671857,0.,0.10900369\\-0.00006983,0.,0.0001 2144,0.00006983,0.,-0.00012144,0.00001679,0.,0.00002127,-0.00005914,0. ,0.00001728,-0.00001679,0.,-0.00002127,0.00005914,0.,-0.00001728\\\@ The archive entry for this job was punched. BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 21:48:46 2025.