Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385465/Gau-86779.inp" -scrdir="/scratch/webmo-1704971/385465/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 86782. 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 7-Jun-2026 ****************************************** %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; ---------------------------- C2H4O2 syn,syn hydroxyacetal ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.5041 B2 1.2068 B3 1.10702 B4 1.10049 B5 1.40046 B6 0.97061 B7 1.10049 A1 122.07561 A2 121.4904 A3 107.83955 A4 112.61056 A5 106.73138 A6 107.83955 D1 180. D2 -122.74153 D3 0. D4 0. D5 122.74153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 estimate D2E/DX2 ! ! R2 R(1,5) 1.1005 estimate D2E/DX2 ! ! R3 R(1,6) 1.4005 estimate D2E/DX2 ! ! R4 R(1,8) 1.1005 estimate D2E/DX2 ! ! R5 R(2,3) 1.2068 estimate D2E/DX2 ! ! R6 R(2,4) 1.107 estimate D2E/DX2 ! ! R7 R(6,7) 0.9706 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.8395 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.6106 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.8395 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.9462 estimate D2E/DX2 ! ! A5 A(5,1,8) 106.3895 estimate D2E/DX2 ! ! A6 A(6,1,8) 110.9462 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.0756 estimate D2E/DX2 ! ! A8 A(1,2,4) 116.434 estimate D2E/DX2 ! ! A9 A(3,2,4) 121.4904 estimate D2E/DX2 ! ! A10 A(1,6,7) 106.7314 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -122.7415 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 57.2585 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 ! ! D5 D(8,1,2,3) 122.7415 estimate D2E/DX2 ! ! D6 D(8,1,2,4) -57.2585 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,1,6,7) 120.9817 estimate D2E/DX2 ! ! D9 D(8,1,6,7) -120.9817 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= 36 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 1.504099 3 8 0 1.022583 0.000000 2.144958 4 1 0 -0.991283 0.000000 1.996909 5 1 0 -0.566582 0.881138 -0.337138 6 8 0 1.292823 0.000000 -0.538430 7 1 0 1.908140 0.000000 0.212218 8 1 0 -0.566582 -0.881138 -0.337138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504099 0.000000 3 O 2.376241 1.206804 0.000000 4 H 2.229414 1.107024 2.019300 0.000000 5 H 1.100491 2.118390 3.076143 2.530722 0.000000 6 O 1.400464 2.417295 2.696961 3.412489 2.067441 7 H 1.919904 2.304333 2.125957 3.404669 2.683737 8 H 1.100491 2.118390 3.076143 2.530722 1.762275 6 7 8 6 O 0.000000 7 H 0.970612 0.000000 8 H 2.067441 2.683737 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.928735 0.000000 2 6 0 -0.926511 -0.256125 0.000000 3 8 0 -0.515730 -1.390865 -0.000000 4 1 0 -2.010963 -0.033717 0.000000 5 1 0 -0.238654 1.543327 0.881138 6 8 0 1.350094 0.556519 -0.000000 7 1 0 1.372420 -0.413836 -0.000000 8 1 0 -0.238654 1.543327 -0.881138 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5534949 6.5156226 4.9706169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5031126722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.24D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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) = -229.126424193 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15407 -19.13820 -10.28577 -10.24606 -1.08960 Alpha occ. eigenvalues -- -1.03976 -0.75390 -0.60924 -0.54065 -0.50186 Alpha occ. eigenvalues -- -0.49323 -0.44775 -0.40410 -0.37830 -0.29957 Alpha occ. eigenvalues -- -0.29379 Alpha virt. eigenvalues -- -0.05647 -0.00088 0.01137 0.03169 0.03777 Alpha virt. eigenvalues -- 0.06976 0.07586 0.08630 0.11212 0.13741 Alpha virt. eigenvalues -- 0.14925 0.16517 0.16886 0.20194 0.21872 Alpha virt. eigenvalues -- 0.22190 0.22570 0.24849 0.25513 0.27262 Alpha virt. eigenvalues -- 0.29037 0.30816 0.34263 0.40528 0.43423 Alpha virt. eigenvalues -- 0.46158 0.47601 0.50850 0.51961 0.55237 Alpha virt. eigenvalues -- 0.58267 0.58622 0.62091 0.63851 0.67117 Alpha virt. eigenvalues -- 0.74105 0.76506 0.79527 0.88304 0.97786 Alpha virt. eigenvalues -- 0.97873 1.03672 1.03980 1.04938 1.07248 Alpha virt. eigenvalues -- 1.08528 1.11319 1.11785 1.19922 1.25788 Alpha virt. eigenvalues -- 1.33657 1.33764 1.39733 1.47221 1.50713 Alpha virt. eigenvalues -- 1.51832 1.52649 1.59944 1.63106 1.69088 Alpha virt. eigenvalues -- 1.74228 1.86320 1.88251 1.97479 2.02238 Alpha virt. eigenvalues -- 2.03751 2.12218 2.18155 2.25688 2.27225 Alpha virt. eigenvalues -- 2.28755 2.38563 2.49863 2.52147 2.54263 Alpha virt. eigenvalues -- 2.64889 2.68922 2.73216 2.80256 2.82240 Alpha virt. eigenvalues -- 2.95349 3.04268 3.13559 3.29424 3.30143 Alpha virt. eigenvalues -- 3.32133 3.36198 3.43598 3.43991 3.47382 Alpha virt. eigenvalues -- 3.59018 3.63200 3.84243 3.92428 4.15452 Alpha virt. eigenvalues -- 4.36194 4.96833 5.02361 5.10656 5.50388 Alpha virt. eigenvalues -- 5.75711 5.96268 6.75963 6.80685 6.86287 Alpha virt. eigenvalues -- 6.95269 6.98685 7.05153 7.13725 7.16727 Alpha virt. eigenvalues -- 7.18199 7.32565 23.91227 24.00860 49.90353 Alpha virt. eigenvalues -- 49.93498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765334 0.349760 -0.084061 -0.061811 0.412459 0.239599 2 C 0.349760 4.772337 0.403374 0.387215 -0.034999 -0.024485 3 O -0.084061 0.403374 8.095608 -0.057721 -0.002531 -0.013743 4 H -0.061811 0.387215 -0.057721 0.628868 0.001147 0.004319 5 H 0.412459 -0.034999 -0.002531 0.001147 0.604496 -0.052230 6 O 0.239599 -0.024485 -0.013743 0.004319 -0.052230 8.046563 7 H 0.015062 -0.049588 0.036627 0.002655 0.003911 0.277821 8 H 0.412459 -0.034999 -0.002531 0.001147 -0.058106 -0.052230 7 8 1 C 0.015062 0.412459 2 C -0.049588 -0.034999 3 O 0.036627 -0.002531 4 H 0.002655 0.001147 5 H 0.003911 -0.058106 6 O 0.277821 -0.052230 7 H 0.437430 0.003911 8 H 0.003911 0.604496 Mulliken charges: 1 1 C -0.048802 2 C 0.231387 3 O -0.375024 4 H 0.094181 5 H 0.125852 6 O -0.425615 7 H 0.272170 8 H 0.125852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202902 2 C 0.325568 3 O -0.375024 6 O -0.153445 Electronic spatial extent (au): = 262.4125 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9963 Y= 1.5296 Z= 0.0000 Tot= 2.5149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6226 YY= -26.6498 ZZ= -23.5117 XY= -4.1393 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3055 YY= -1.7217 ZZ= 1.4163 XY= -4.1393 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1317 YYY= 5.4245 ZZZ= 0.0000 XYY= 2.6903 XXY= -5.5735 XXZ= 0.0000 XZZ= -0.1137 YZZ= -0.1308 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.8906 YYYY= -155.6384 ZZZZ= -28.8522 XXXY= -34.4014 XXXZ= -0.0000 YYYX= -30.8576 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -52.6444 XXZZ= -30.7771 YYZZ= -27.6335 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -9.2484 N-N= 1.195031126722D+02 E-N=-7.770654867877D+02 KE= 2.283195519231D+02 Symmetry A' KE= 2.178892654083D+02 Symmetry A" KE= 1.043028651478D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002828 0.000000000 0.000024743 2 6 0.000070164 -0.000000000 -0.000020203 3 8 -0.000004417 0.000000000 -0.000000776 4 1 -0.000024720 -0.000000000 -0.000022326 5 1 0.000005412 0.000011432 -0.000002832 6 8 -0.000035535 0.000000000 0.000018897 7 1 -0.000019145 -0.000000000 0.000005328 8 1 0.000005412 -0.000011432 -0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070164 RMS 0.000019824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059812 RMS 0.000020825 Search for a local minimum. Step number 1 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00712 0.00712 0.01686 0.06055 0.07601 Eigenvalues --- 0.11724 0.14179 0.16000 0.16000 0.22000 Eigenvalues --- 0.22061 0.31951 0.32917 0.33628 0.33628 Eigenvalues --- 0.45544 0.53252 1.01477 RFO step: Lambda=-4.83547379D-08 EMin= 7.11720548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.37D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84234 -0.00004 0.00000 -0.00014 -0.00014 2.84220 R2 2.07963 0.00001 0.00000 0.00002 0.00002 2.07965 R3 2.64649 -0.00006 0.00000 -0.00013 -0.00013 2.64636 R4 2.07963 0.00001 0.00000 0.00002 0.00002 2.07965 R5 2.28053 -0.00000 0.00000 -0.00000 -0.00000 2.28053 R6 2.09197 0.00001 0.00000 0.00004 0.00004 2.09201 R7 1.83419 -0.00001 0.00000 -0.00002 -0.00002 1.83418 A1 1.88216 0.00001 0.00000 0.00005 0.00005 1.88221 A2 1.96542 -0.00003 0.00000 -0.00016 -0.00016 1.96527 A3 1.88216 0.00001 0.00000 0.00005 0.00005 1.88221 A4 1.93638 0.00000 0.00000 -0.00002 -0.00002 1.93635 A5 1.85685 0.00001 0.00000 0.00012 0.00012 1.85697 A6 1.93638 0.00000 0.00000 -0.00002 -0.00002 1.93635 A7 2.13062 0.00002 0.00000 0.00011 0.00011 2.13073 A8 2.03216 -0.00004 0.00000 -0.00026 -0.00026 2.03190 A9 2.12041 0.00002 0.00000 0.00015 0.00015 2.12055 A10 1.86281 -0.00003 0.00000 -0.00021 -0.00021 1.86261 D1 -2.14224 0.00001 0.00000 0.00010 0.00010 -2.14215 D2 0.99935 0.00001 0.00000 0.00010 0.00010 0.99944 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 D5 2.14224 -0.00001 0.00000 -0.00010 -0.00010 2.14215 D6 -0.99935 -0.00001 0.00000 -0.00010 -0.00010 -0.99944 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.11153 -0.00001 0.00000 -0.00006 -0.00006 2.11147 D9 -2.11153 0.00001 0.00000 0.00006 0.00006 -2.11147 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.417740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1005 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4005 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2068 -DE/DX = 0.0 ! ! R6 R(2,4) 1.107 -DE/DX = 0.0 ! ! R7 R(6,7) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8395 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.6106 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8395 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.9462 -DE/DX = 0.0 ! ! A5 A(5,1,8) 106.3895 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.9462 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0756 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.434 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.4904 -DE/DX = 0.0 ! ! A10 A(1,6,7) 106.7314 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -122.7415 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 57.2585 -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 ! ! D5 D(8,1,2,3) 122.7415 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -57.2585 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) 120.9817 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) -120.9817 -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 1.504099 3 8 0 1.022583 0.000000 2.144958 4 1 0 -0.991283 -0.000000 1.996909 5 1 0 -0.566582 0.881138 -0.337138 6 8 0 1.292823 0.000000 -0.538430 7 1 0 1.908140 0.000000 0.212218 8 1 0 -0.566582 -0.881138 -0.337138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504099 0.000000 3 O 2.376241 1.206804 0.000000 4 H 2.229414 1.107024 2.019300 0.000000 5 H 1.100491 2.118390 3.076143 2.530722 0.000000 6 O 1.400464 2.417295 2.696961 3.412489 2.067441 7 H 1.919904 2.304333 2.125957 3.404669 2.683737 8 H 1.100491 2.118390 3.076143 2.530722 1.762275 6 7 8 6 O 0.000000 7 H 0.970612 0.000000 8 H 2.067441 2.683737 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.928735 -0.000000 2 6 0 -0.926511 -0.256125 -0.000000 3 8 0 -0.515730 -1.390865 -0.000000 4 1 0 -2.010963 -0.033717 -0.000000 5 1 0 -0.238654 1.543327 0.881138 6 8 0 1.350094 0.556519 0.000000 7 1 0 1.372420 -0.413836 0.000000 8 1 0 -0.238654 1.543327 -0.881138 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5534949 6.5156226 4.9706169 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,B3,3,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50409938 B2=1.20680415 B3=1.10702428 B4=1.10049133 B5=1.40046356 B6=0.9706117 B7=1.10049133 A1=122.0756112 A2=121.4904033 A3=107.8395497 A4=112.6105566 A5=106.7313768 A6=107.8395497 D1=180. D2=-122.7415258 D3=0. D4=0. D5=122.7415258 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O2 syn,syn hydroxyacetal\ \0,1\C,0.,0.,0.\C,0.,0.,1.504099383\O,1.0225831374,0.,2.1449581766\H,- 0.9912825289,0.,1.9969093981\H,-0.5665824621,0.8811375017,-0.337138227 \O,1.2928230858,0.,-0.5384298045\H,1.9081395149,0.,0.2122184197\H,-0.5 665824621,-0.8811375017,-0.337138227\\Version=ES64L-G16RevC.01\State=1 -A'\HF=-229.1264242\RMSD=7.206e-09\RMSF=1.982e-05\Dipole=-0.989395,0., 0.0097433\Quadrupole=2.6418814,1.0529781,-3.6948596,0.,0.01066,0.\PG=C S [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 1 minutes 9.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:27:01 2026. 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-1704971/385465/Gau-86782.chk" ---------------------------- C2H4O2 syn,syn hydroxyacetal ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.504099383 O,0,1.0225831374,0.,2.1449581766 H,0,-0.9912825289,0.,1.9969093981 H,0,-0.5665824621,0.8811375017,-0.337138227 O,0,1.2928230858,0.,-0.5384298045 H,0,1.9081395149,0.,0.2122184197 H,0,-0.5665824621,-0.8811375017,-0.337138227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1005 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4005 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1005 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2068 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.107 calculate D2E/DX2 analytically ! ! R7 R(6,7) 0.9706 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.8395 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 112.6106 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 107.8395 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.9462 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 106.3895 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 110.9462 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0756 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.434 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 121.4904 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 106.7314 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -122.7415 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 57.2585 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 ! ! D5 D(8,1,2,3) 122.7415 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) -57.2585 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,7) 120.9817 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,7) -120.9817 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 1.504099 3 8 0 1.022583 0.000000 2.144958 4 1 0 -0.991283 -0.000000 1.996909 5 1 0 -0.566582 0.881138 -0.337138 6 8 0 1.292823 0.000000 -0.538430 7 1 0 1.908140 0.000000 0.212218 8 1 0 -0.566582 -0.881138 -0.337138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504099 0.000000 3 O 2.376241 1.206804 0.000000 4 H 2.229414 1.107024 2.019300 0.000000 5 H 1.100491 2.118390 3.076143 2.530722 0.000000 6 O 1.400464 2.417295 2.696961 3.412489 2.067441 7 H 1.919904 2.304333 2.125957 3.404669 2.683737 8 H 1.100491 2.118390 3.076143 2.530722 1.762275 6 7 8 6 O 0.000000 7 H 0.970612 0.000000 8 H 2.067441 2.683737 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.928735 -0.000000 2 6 0 -0.926511 -0.256125 0.000000 3 8 0 -0.515730 -1.390865 0.000000 4 1 0 -2.010963 -0.033717 0.000000 5 1 0 -0.238654 1.543327 0.881138 6 8 0 1.350094 0.556519 -0.000000 7 1 0 1.372420 -0.413836 -0.000000 8 1 0 -0.238654 1.543327 -0.881138 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5534949 6.5156226 4.9706169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5031126722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.24D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385465/Gau-86782.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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) = -229.126424193 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 132 NOA= 16 NOB= 16 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.37847033D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=58325762. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.73D-15 4.17D-09 XBig12= 3.10D+01 3.29D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.73D-15 4.17D-09 XBig12= 9.71D+00 6.59D-01. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 1.04D-01 6.20D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 6.16D-04 3.78D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 1.71D-06 2.31D-04. 19 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 2.64D-09 9.78D-06. 5 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 2.70D-12 2.75D-07. 2 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 2.37D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 9.79D-16 Solved reduced A of dimension 146 with 24 vectors. Isotropic polarizability for W= 0.000000 33.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15407 -19.13820 -10.28577 -10.24606 -1.08960 Alpha occ. eigenvalues -- -1.03976 -0.75390 -0.60924 -0.54065 -0.50186 Alpha occ. eigenvalues -- -0.49323 -0.44775 -0.40410 -0.37830 -0.29957 Alpha occ. eigenvalues -- -0.29379 Alpha virt. eigenvalues -- -0.05647 -0.00088 0.01137 0.03169 0.03777 Alpha virt. eigenvalues -- 0.06976 0.07586 0.08630 0.11212 0.13741 Alpha virt. eigenvalues -- 0.14925 0.16517 0.16886 0.20194 0.21872 Alpha virt. eigenvalues -- 0.22190 0.22570 0.24849 0.25513 0.27262 Alpha virt. eigenvalues -- 0.29037 0.30816 0.34263 0.40528 0.43423 Alpha virt. eigenvalues -- 0.46158 0.47601 0.50850 0.51961 0.55237 Alpha virt. eigenvalues -- 0.58267 0.58622 0.62091 0.63851 0.67117 Alpha virt. eigenvalues -- 0.74105 0.76506 0.79527 0.88304 0.97786 Alpha virt. eigenvalues -- 0.97873 1.03672 1.03980 1.04938 1.07248 Alpha virt. eigenvalues -- 1.08528 1.11319 1.11785 1.19922 1.25788 Alpha virt. eigenvalues -- 1.33657 1.33764 1.39733 1.47221 1.50713 Alpha virt. eigenvalues -- 1.51832 1.52649 1.59944 1.63106 1.69088 Alpha virt. eigenvalues -- 1.74228 1.86320 1.88251 1.97479 2.02238 Alpha virt. eigenvalues -- 2.03751 2.12218 2.18155 2.25688 2.27225 Alpha virt. eigenvalues -- 2.28755 2.38563 2.49863 2.52147 2.54263 Alpha virt. eigenvalues -- 2.64889 2.68922 2.73216 2.80256 2.82240 Alpha virt. eigenvalues -- 2.95349 3.04268 3.13559 3.29424 3.30143 Alpha virt. eigenvalues -- 3.32133 3.36198 3.43598 3.43991 3.47382 Alpha virt. eigenvalues -- 3.59018 3.63200 3.84243 3.92428 4.15452 Alpha virt. eigenvalues -- 4.36194 4.96833 5.02361 5.10656 5.50387 Alpha virt. eigenvalues -- 5.75711 5.96268 6.75963 6.80685 6.86287 Alpha virt. eigenvalues -- 6.95269 6.98685 7.05153 7.13725 7.16727 Alpha virt. eigenvalues -- 7.18199 7.32565 23.91227 24.00860 49.90353 Alpha virt. eigenvalues -- 49.93498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765334 0.349761 -0.084061 -0.061811 0.412459 0.239599 2 C 0.349761 4.772336 0.403374 0.387215 -0.034999 -0.024485 3 O -0.084061 0.403374 8.095608 -0.057721 -0.002531 -0.013743 4 H -0.061811 0.387215 -0.057721 0.628867 0.001147 0.004319 5 H 0.412459 -0.034999 -0.002531 0.001147 0.604496 -0.052230 6 O 0.239599 -0.024485 -0.013743 0.004319 -0.052230 8.046563 7 H 0.015062 -0.049588 0.036627 0.002655 0.003911 0.277821 8 H 0.412459 -0.034999 -0.002531 0.001147 -0.058106 -0.052230 7 8 1 C 0.015062 0.412459 2 C -0.049588 -0.034999 3 O 0.036627 -0.002531 4 H 0.002655 0.001147 5 H 0.003911 -0.058106 6 O 0.277821 -0.052230 7 H 0.437430 0.003911 8 H 0.003911 0.604496 Mulliken charges: 1 1 C -0.048802 2 C 0.231387 3 O -0.375025 4 H 0.094181 5 H 0.125852 6 O -0.425615 7 H 0.272170 8 H 0.125852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202902 2 C 0.325568 3 O -0.375025 6 O -0.153445 APT charges: 1 1 C 0.291253 2 C 0.711459 3 O -0.649748 4 H -0.051053 5 H -0.007881 6 O -0.585743 7 H 0.299593 8 H -0.007881 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.275492 2 C 0.660405 3 O -0.649748 6 O -0.286149 Electronic spatial extent (au): = 262.4125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9963 Y= 1.5296 Z= -0.0000 Tot= 2.5149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6226 YY= -26.6498 ZZ= -23.5117 XY= -4.1393 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3055 YY= -1.7217 ZZ= 1.4163 XY= -4.1393 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1317 YYY= 5.4245 ZZZ= -0.0000 XYY= 2.6903 XXY= -5.5735 XXZ= 0.0000 XZZ= -0.1137 YZZ= -0.1308 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.8906 YYYY= -155.6384 ZZZZ= -28.8522 XXXY= -34.4014 XXXZ= -0.0000 YYYX= -30.8576 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.6444 XXZZ= -30.7771 YYZZ= -27.6335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.2484 N-N= 1.195031126722D+02 E-N=-7.770654895395D+02 KE= 2.283195534106D+02 Symmetry A' KE= 2.178892663976D+02 Symmetry A" KE= 1.043028701306D+01 Exact polarizability: 35.699 -0.724 38.548 -0.000 0.000 24.962 Approx polarizability: 45.921 -4.276 57.175 0.000 -0.000 34.476 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.0656 -3.7732 -0.0019 -0.0018 -0.0005 2.7678 Low frequencies --- 216.5482 283.7495 399.0257 Diagonal vibrational polarizability: 12.9395497 2.6926188 19.8894467 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 216.5480 283.7495 399.0253 Red. masses -- 1.8793 6.2635 1.1133 Frc consts -- 0.0519 0.2971 0.1044 IR Inten -- 5.1161 22.8755 99.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.12 -0.08 0.10 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.17 -0.03 0.09 -0.00 -0.00 0.00 0.05 3 8 0.00 0.00 -0.11 0.35 0.22 0.00 0.00 0.00 -0.06 4 1 -0.00 -0.00 0.55 -0.09 -0.24 -0.00 -0.00 -0.00 0.20 5 1 0.00 0.34 -0.37 0.04 0.13 0.01 -0.04 0.08 -0.06 6 8 -0.00 -0.00 0.11 -0.22 -0.34 -0.00 -0.00 -0.00 -0.04 7 1 -0.00 -0.00 -0.35 -0.64 -0.36 -0.00 -0.00 -0.00 0.96 8 1 -0.00 -0.34 -0.37 0.04 0.13 -0.01 0.04 -0.08 -0.06 4 5 6 A" A' A' Frequencies -- 722.7039 762.1523 862.8114 Red. masses -- 1.2221 5.0207 3.1610 Frc consts -- 0.3761 1.7183 1.3864 IR Inten -- 0.0393 9.6417 54.0758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.12 0.07 0.34 -0.00 -0.02 -0.26 0.00 2 6 -0.00 0.00 -0.05 0.33 -0.03 -0.00 0.26 0.15 0.00 3 8 0.00 0.00 0.02 -0.11 -0.23 0.00 -0.02 0.07 -0.00 4 1 -0.00 -0.00 0.67 0.36 0.09 0.00 0.34 0.56 -0.00 5 1 -0.14 -0.46 0.19 -0.01 0.29 0.02 -0.30 -0.31 -0.02 6 8 0.00 0.00 0.04 -0.17 -0.04 0.00 -0.15 0.01 -0.00 7 1 0.00 0.00 0.02 -0.59 -0.06 0.00 0.13 0.02 0.00 8 1 0.14 0.46 0.19 -0.01 0.29 -0.02 -0.30 -0.31 0.02 7 8 9 A" A' A" Frequencies -- 1100.9714 1124.6069 1251.0611 Red. masses -- 1.7983 3.1682 1.1022 Frc consts -- 1.2843 2.3609 1.0164 IR Inten -- 0.1503 83.5797 1.9536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.17 -0.29 0.07 0.00 0.00 -0.00 -0.03 2 6 -0.00 -0.00 -0.20 0.09 0.04 -0.00 -0.00 -0.00 -0.08 3 8 -0.00 -0.00 0.04 -0.02 0.01 0.00 0.00 -0.00 0.01 4 1 -0.00 -0.00 0.70 0.10 0.08 0.00 0.00 0.00 0.20 5 1 -0.22 0.37 -0.17 -0.57 -0.10 0.02 0.68 0.09 0.07 6 8 -0.00 0.00 -0.04 0.25 -0.08 -0.00 -0.00 0.00 0.04 7 1 0.00 0.00 -0.10 -0.35 -0.11 0.00 -0.00 -0.00 0.09 8 1 0.22 -0.37 -0.17 -0.57 -0.10 -0.02 -0.68 -0.09 0.07 10 11 12 A' A' A' Frequencies -- 1293.2799 1389.7546 1434.1165 Red. masses -- 1.4451 1.1991 1.3677 Frc consts -- 1.4240 1.3645 1.6573 IR Inten -- 46.7448 25.3011 41.6345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.00 -0.06 -0.02 0.00 0.06 0.13 -0.00 2 6 0.08 0.03 -0.00 -0.06 -0.03 0.00 -0.06 -0.04 -0.00 3 8 -0.02 -0.00 0.00 0.06 -0.05 0.00 0.03 -0.01 0.00 4 1 0.05 -0.15 0.00 0.11 0.90 -0.00 -0.00 0.36 0.00 5 1 0.34 0.23 -0.03 0.18 0.19 -0.08 -0.35 -0.21 0.14 6 8 -0.01 -0.05 0.00 0.01 0.01 0.00 -0.03 -0.06 0.00 7 1 0.77 0.01 -0.00 -0.14 0.00 -0.00 0.69 -0.01 -0.00 8 1 0.34 0.23 0.03 0.18 0.19 0.08 -0.35 -0.21 -0.14 13 14 15 A' A' A' Frequencies -- 1470.1098 1787.6405 2925.0816 Red. masses -- 1.0711 9.5719 1.0844 Frc consts -- 1.3639 18.0222 5.4665 IR Inten -- 21.3346 163.6287 64.9904 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 2 6 -0.01 0.01 0.00 -0.18 0.67 0.00 -0.08 0.01 0.00 3 8 0.00 -0.01 0.00 0.15 -0.44 -0.00 -0.00 0.00 -0.00 4 1 -0.02 -0.08 -0.00 -0.34 -0.30 -0.00 0.96 -0.18 0.00 5 1 -0.34 0.45 -0.41 -0.09 -0.16 0.09 -0.03 0.07 0.12 6 8 -0.00 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 7 1 0.14 -0.01 -0.00 0.10 -0.01 -0.00 0.01 -0.01 0.00 8 1 -0.34 0.45 0.41 -0.09 -0.16 -0.09 -0.03 0.07 -0.12 16 17 18 A' A" A' Frequencies -- 2975.5361 2988.2999 3711.5425 Red. masses -- 1.0587 1.1014 1.0652 Frc consts -- 5.5225 5.7947 8.6452 IR Inten -- 58.5912 16.0512 66.9264 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.00 -0.00 -0.09 0.00 -0.00 -0.00 2 6 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.19 0.03 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.13 0.37 0.57 -0.13 0.41 0.56 -0.01 0.00 0.01 6 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.00 7 1 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.06 1.00 -0.00 8 1 -0.13 0.37 -0.57 0.13 -0.41 0.56 -0.01 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 97.272305 276.986761 363.081937 X 0.692080 0.721821 0.000000 Y 0.721821 -0.692080 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.89043 0.31270 0.23855 Rotational constants (GHZ): 18.55349 6.51562 4.97062 Zero-point vibrational energy 159695.4 (Joules/Mol) 38.16812 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.56 408.25 574.11 1039.81 1096.57 (Kelvin) 1241.39 1584.05 1618.06 1800.00 1860.74 1999.55 2063.37 2115.16 2572.02 4208.54 4281.13 4299.50 5340.08 Zero-point correction= 0.060825 (Hartree/Particle) Thermal correction to Energy= 0.065294 Thermal correction to Enthalpy= 0.066238 Thermal correction to Gibbs Free Energy= 0.034228 Sum of electronic and zero-point Energies= -229.065599 Sum of electronic and thermal Energies= -229.061131 Sum of electronic and thermal Enthalpies= -229.060186 Sum of electronic and thermal Free Energies= -229.092197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.972 14.186 67.371 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.796 Vibrational 39.195 8.224 5.379 Vibration 1 0.645 1.816 1.988 Vibration 2 0.682 1.704 1.511 Vibration 3 0.765 1.472 0.966 Q Log10(Q) Ln(Q) Total Bot 0.180465D-15 -15.743607 -36.250995 Total V=0 0.171326D+13 12.233824 28.169420 Vib (Bot) 0.278876D-27 -27.554589 -63.446787 Vib (Bot) 1 0.914752D+00 -0.038697 -0.089102 Vib (Bot) 2 0.676228D+00 -0.169907 -0.391225 Vib (Bot) 3 0.446997D+00 -0.349695 -0.805203 Vib (V=0) 0.264753D+01 0.422841 0.973628 Vib (V=0) 1 0.154248D+01 0.188221 0.433394 Vib (V=0) 2 0.134100D+01 0.127429 0.293417 Vib (V=0) 3 0.117068D+01 0.068437 0.157581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.354056D+05 4.549072 10.474625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002797 0.000000000 0.000024785 2 6 0.000070108 -0.000000000 -0.000020254 3 8 -0.000004404 0.000000000 -0.000000769 4 1 -0.000024687 0.000000000 -0.000022330 5 1 0.000005423 0.000011427 -0.000002827 6 8 -0.000035522 0.000000000 0.000018897 7 1 -0.000019138 0.000000000 0.000005325 8 1 0.000005423 -0.000011427 -0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070108 RMS 0.000019817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059793 RMS 0.000020823 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00227 0.01001 0.04280 0.05808 0.06592 Eigenvalues --- 0.09975 0.12384 0.13255 0.17404 0.19495 Eigenvalues --- 0.25431 0.30661 0.31141 0.31238 0.32659 Eigenvalues --- 0.40964 0.50231 0.85369 Angle between quadratic step and forces= 30.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013570 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84234 -0.00004 0.00000 -0.00014 -0.00014 2.84219 R2 2.07963 0.00001 0.00000 0.00003 0.00003 2.07966 R3 2.64649 -0.00006 0.00000 -0.00011 -0.00011 2.64638 R4 2.07963 0.00001 0.00000 0.00003 0.00003 2.07966 R5 2.28053 -0.00000 0.00000 -0.00002 -0.00002 2.28051 R6 2.09197 0.00001 0.00000 0.00006 0.00006 2.09203 R7 1.83419 -0.00001 0.00000 -0.00001 -0.00001 1.83418 A1 1.88216 0.00001 0.00000 0.00001 0.00001 1.88216 A2 1.96542 -0.00003 0.00000 -0.00007 -0.00007 1.96535 A3 1.88216 0.00001 0.00000 0.00001 0.00001 1.88216 A4 1.93638 0.00000 0.00000 -0.00001 -0.00001 1.93637 A5 1.85685 0.00001 0.00000 0.00009 0.00009 1.85694 A6 1.93638 0.00000 0.00000 -0.00001 -0.00001 1.93637 A7 2.13062 0.00002 0.00000 0.00012 0.00012 2.13075 A8 2.03216 -0.00004 0.00000 -0.00029 -0.00029 2.03186 A9 2.12041 0.00002 0.00000 0.00017 0.00017 2.12058 A10 1.86281 -0.00003 0.00000 -0.00012 -0.00012 1.86269 D1 -2.14224 0.00001 0.00000 0.00006 0.00006 -2.14219 D2 0.99935 0.00001 0.00000 0.00006 0.00006 0.99941 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 D5 2.14224 -0.00001 0.00000 -0.00006 -0.00006 2.14219 D6 -0.99935 -0.00001 0.00000 -0.00006 -0.00006 -0.99941 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.11153 -0.00001 0.00000 -0.00005 -0.00005 2.11148 D9 -2.11153 0.00001 0.00000 0.00005 0.00005 -2.11148 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.120762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1005 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4005 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2068 -DE/DX = 0.0 ! ! R6 R(2,4) 1.107 -DE/DX = 0.0 ! ! R7 R(6,7) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8395 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.6106 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8395 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.9462 -DE/DX = 0.0 ! ! A5 A(5,1,8) 106.3895 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.9462 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0756 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.434 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.4904 -DE/DX = 0.0 ! ! A10 A(1,6,7) 106.7314 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -122.7415 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 57.2585 -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 ! ! D5 D(8,1,2,3) 122.7415 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -57.2585 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) 120.9817 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) -120.9817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.989444D+00 0.251492D+01 0.838885D+01 x -0.989396D+00 -0.251479D+01 -0.838845D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.974322D-02 0.247648D-01 0.826064D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.330696D+02 0.490040D+01 0.545243D+01 aniso 0.124726D+02 0.184825D+01 0.205645D+01 xx 0.374827D+02 0.555436D+01 0.618006D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.249617D+02 0.369894D+01 0.411562D+01 zx 0.155656D+01 0.230658D+00 0.256642D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.367643D+02 0.544790D+01 0.606161D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 2.84219809 -0.00000000 0.02798895 8 4.07221566 -0.00000000 -1.89239404 1 3.75498267 -0.00000000 1.91032105 1 -0.64761125 1.66510856 1.06436015 8 -0.99337811 0.00000000 -2.45298245 1 0.43652276 -0.00000000 -3.60173721 1 -0.64761125 -1.66510856 1.06436015 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.989444D+00 0.251492D+01 0.838885D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.989444D+00 0.251492D+01 0.838885D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.330696D+02 0.490040D+01 0.545243D+01 aniso 0.124726D+02 0.184825D+01 0.205645D+01 xx 0.367950D+02 0.545246D+01 0.606668D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.249617D+02 0.369894D+01 0.411562D+01 zx -0.156333D+01 -0.231662D+00 -0.257758D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.374520D+02 0.554981D+01 0.617500D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O2 syn,syn hydroxyacetal\\0,1\C,0.,0.,0.\C,0.,0.,1.50 4099383\O,1.0225831374,0.,2.1449581766\H,-0.9912825289,0.,1.9969093981 \H,-0.5665824621,0.8811375017,-0.337138227\O,1.2928230858,0.,-0.538429 8045\H,1.9081395149,0.,0.2122184197\H,-0.5665824621,-0.8811375017,-0.3 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03552,0.,-0.00001890,0.00001914,0.,-0.00000532,-0.00000542,0.00001143, 0.00000283\\\@ The archive entry for this job was punched. PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 3 minutes 13.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:27:14 2026.