Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385407/Gau-4709.inp" -scrdir="/scratch/webmo-1704971/385407/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4710. 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). 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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 4-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; ------------------------- CH2O2 s-trans formic acid ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.34526 B2 0.9721 B3 1.19809 B4 1.09737 A1 107.63624 A2 125.08728 A3 109.78866 D1 180. D2 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3453 estimate D2E/DX2 ! ! R2 R(1,4) 1.1981 estimate D2E/DX2 ! ! R3 R(1,5) 1.0974 estimate D2E/DX2 ! ! R4 R(2,3) 0.9721 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.0873 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.7887 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.1241 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.6362 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 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= 21 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 8 0 0.000000 0.000000 1.345256 3 1 0 0.926412 0.000000 1.639776 4 8 0 -0.980368 0.000000 -0.688689 5 1 0 1.032570 0.000000 -0.371517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345256 0.000000 3 H 1.883376 0.972101 0.000000 4 O 1.198088 2.257887 3.009578 0.000000 5 H 1.097372 2.003375 2.014093 2.037773 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.365960 -0.000000 2 8 0 -0.901218 -0.632799 0.000000 3 1 0 -1.786321 -0.230835 -0.000000 4 8 0 1.189224 0.220492 0.000000 5 1 0 -0.517723 1.333528 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9953823 11.4596905 10.1903037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8760643416 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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= 93 RedAO= T EigKep= 1.07D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.823970978 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19932 -19.13743 -10.32307 -1.13005 -1.05254 Alpha occ. eigenvalues -- -0.65595 -0.59907 -0.47687 -0.46597 -0.42176 Alpha occ. eigenvalues -- -0.35010 -0.30580 Alpha virt. eigenvalues -- -0.02514 -0.02327 0.03034 0.04299 0.05532 Alpha virt. eigenvalues -- 0.11252 0.13805 0.15348 0.18238 0.20223 Alpha virt. eigenvalues -- 0.21795 0.23609 0.25240 0.26502 0.28518 Alpha virt. eigenvalues -- 0.30903 0.39230 0.46203 0.48507 0.49327 Alpha virt. eigenvalues -- 0.61543 0.64472 0.66062 0.77440 0.79412 Alpha virt. eigenvalues -- 0.88381 0.95757 0.98118 1.00006 1.04289 Alpha virt. eigenvalues -- 1.07047 1.07752 1.18782 1.21722 1.29931 Alpha virt. eigenvalues -- 1.38504 1.44680 1.47857 1.52562 1.66949 Alpha virt. eigenvalues -- 1.70948 1.75575 1.88022 1.94711 1.95661 Alpha virt. eigenvalues -- 2.13342 2.16035 2.17027 2.36863 2.47368 Alpha virt. eigenvalues -- 2.59910 2.64804 2.71797 2.74052 2.90778 Alpha virt. eigenvalues -- 3.19892 3.20277 3.28926 3.36011 3.51191 Alpha virt. eigenvalues -- 3.73121 3.90976 4.91189 5.00262 5.06143 Alpha virt. eigenvalues -- 5.33846 5.72596 6.05369 6.73342 6.76005 Alpha virt. eigenvalues -- 6.81685 6.91382 6.94396 7.01221 7.03977 Alpha virt. eigenvalues -- 7.17449 7.23030 7.32516 24.04907 49.85322 Alpha virt. eigenvalues -- 49.91460 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.531030 0.213815 0.019665 0.463160 0.446272 2 O 0.213815 7.987565 0.220737 -0.025353 -0.103306 3 H 0.019665 0.220737 0.491124 -0.002177 0.004916 4 O 0.463160 -0.025353 -0.002177 8.000729 -0.054438 5 H 0.446272 -0.103306 0.004916 -0.054438 0.622969 Mulliken charges: 1 1 C 0.326058 2 O -0.293458 3 H 0.265735 4 O -0.381921 5 H 0.083586 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409644 2 O -0.027723 4 O -0.381921 Electronic spatial extent (au): = 136.2653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7099 Y= 1.5212 Z= -0.0000 Tot= 4.0097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0443 YY= -17.9070 ZZ= -17.2511 XY= -1.4860 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0231 YY= -0.8395 ZZ= -0.1836 XY= -1.4860 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7179 YYY= 0.9142 ZZZ= -0.0000 XYY= -0.4420 XXY= -1.2303 XXZ= -0.0000 XZZ= -0.0351 YZZ= -0.1624 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.5685 YYYY= -42.9929 ZZZZ= -15.3450 XXXY= -12.3493 XXXZ= -0.0000 YYYX= -14.6489 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -25.2567 XXZZ= -19.6609 YYZZ= -10.1907 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -4.5438 N-N= 6.987606434160D+01 E-N=-5.868074242656D+02 KE= 1.892027968442D+02 Symmetry A' KE= 1.808490666156D+02 Symmetry A" KE= 8.353730228590D+00 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 -0.003893623 -0.000000000 -0.009742204 2 8 -0.001520620 0.000000000 0.005631839 3 1 -0.006231257 0.000000000 0.001477661 4 8 0.009341382 -0.000000000 0.011744088 5 1 0.002304119 -0.000000000 -0.009111384 ------------------------------------------------------------------- Cartesian Forces: Max 0.011744088 RMS 0.005765553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014394618 RMS 0.007926661 Search for a local minimum. Step number 1 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.56043 R2 0.00000 1.05790 R3 0.00000 0.00000 0.33974 R4 0.00000 0.00000 0.00000 0.52950 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02416 D2 0.00000 0.00000 0.00000 0.00000 0.02416 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.04363 ITU= 0 Eigenvalues --- 0.02416 0.03829 0.16000 0.16000 0.22000 Eigenvalues --- 0.33974 0.52950 0.56043 1.05790 RFO step: Lambda=-2.38964758D-03 EMin= 2.41593473D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05540777 RMS(Int)= 0.00143830 Iteration 2 RMS(Cart)= 0.00135092 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.92D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54217 0.00711 0.00000 0.01263 0.01263 2.55480 R2 2.26406 -0.01439 0.00000 -0.01358 -0.01358 2.25048 R3 2.07373 0.00525 0.00000 0.01535 0.01535 2.08909 R4 1.83700 -0.00549 0.00000 -0.01032 -0.01032 1.82668 A1 2.18318 -0.01179 0.00000 -0.05300 -0.05300 2.13018 A2 1.91617 0.01397 0.00000 0.07626 0.07626 1.99244 A3 2.18383 -0.00219 0.00000 -0.02326 -0.02326 2.16057 A4 1.87861 0.00605 0.00000 0.03729 0.03729 1.91589 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014395 0.000450 NO RMS Force 0.007927 0.000300 NO Maximum Displacement 0.131110 0.001800 NO RMS Displacement 0.055246 0.001200 NO Predicted change in Energy=-1.208255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021366 -0.000000 -0.007715 2 8 0 -0.004325 0.000000 1.343982 3 1 0 0.898945 -0.000000 1.688211 4 8 0 -0.975830 0.000000 -0.658754 5 1 0 1.038457 -0.000000 -0.440897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351941 0.000000 3 H 1.909531 0.966638 0.000000 4 O 1.190904 2.225932 3.003835 0.000000 5 H 1.105496 2.067169 2.133674 2.026035 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.388001 -0.000000 2 8 0 -0.893855 -0.626281 -0.000000 3 1 0 -1.792512 -0.270185 -0.000000 4 8 0 1.175121 0.194761 0.000000 5 1 0 -0.457619 1.394334 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.3443686 11.7398803 10.3347129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0409808977 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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= 93 RedAO= T EigKep= 1.07D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385407/Gau-4710.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.000000 0.000000 0.004980 Ang= 0.57 deg. Initial guess orbital symmetries: Occupied (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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.825012777 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0032 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 -0.001465374 0.000000000 -0.000416411 2 8 0.001838421 -0.000000000 -0.000177783 3 1 0.000147374 0.000000000 0.000490673 4 8 0.000076677 -0.000000000 -0.001192626 5 1 -0.000597099 0.000000000 0.001296147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838421 RMS 0.000794118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229037 RMS 0.001028909 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-03 DEPred=-1.21D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1809D-01 Trust test= 8.62D-01 RLast= 1.06D-01 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.55676 R2 0.00458 1.05490 R3 0.00057 -0.00380 0.34318 R4 0.00148 -0.00057 -0.00168 0.52950 A1 0.00373 -0.00168 -0.00396 -0.00011 0.24947 A2 0.00474 -0.01636 0.01119 -0.00684 -0.01626 A3 0.00583 -0.01095 0.00330 -0.00409 -0.00995 A4 -0.00424 0.00637 -0.00058 0.00222 0.00549 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 A2 A3 A4 D1 D2 A2 0.19421 A3 0.00669 0.15575 A4 0.00130 0.00526 0.15554 D1 -0.00000 0.00000 -0.00000 0.02416 D2 0.00000 -0.00000 0.00000 -0.00000 0.02416 D3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 D3 0.04363 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02416 0.03792 0.15484 0.16599 0.24593 Eigenvalues --- 0.34424 0.52954 0.55685 1.05514 RFO step: Lambda=-1.77572713D-05 EMin= 2.41593473D-02 Quartic linear search produced a step of -0.10608. Iteration 1 RMS(Cart)= 0.00534174 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55480 0.00028 -0.00134 0.00186 0.00052 2.55532 R2 2.25048 0.00059 0.00144 -0.00104 0.00040 2.25088 R3 2.08909 -0.00106 -0.00163 -0.00106 -0.00269 2.08639 R4 1.82668 0.00031 0.00110 -0.00063 0.00046 1.82714 A1 2.13018 0.00223 0.00562 0.00318 0.00880 2.13898 A2 1.99244 -0.00212 -0.00809 -0.00171 -0.00980 1.98263 A3 2.16057 -0.00011 0.00247 -0.00147 0.00100 2.16157 A4 1.91589 0.00074 -0.00396 0.00824 0.00429 1.92018 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.010480 0.001800 NO RMS Displacement 0.005343 0.001200 NO Predicted change in Energy=-2.293231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018172 -0.000000 -0.008163 2 8 0 -0.001499 0.000000 1.343910 3 1 0 0.902056 0.000000 1.688075 4 8 0 -0.976365 -0.000000 -0.663644 5 1 0 1.036250 -0.000000 -0.435351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352216 0.000000 3 H 1.912714 0.966883 0.000000 4 O 1.191117 2.231734 3.009825 0.000000 5 H 1.104071 2.059780 2.127662 2.025522 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.385040 0.000000 2 8 0 -0.894289 -0.629226 -0.000000 3 1 0 -1.794606 -0.276674 -0.000000 4 8 0 1.176941 0.201822 0.000000 5 1 0 -0.466609 1.385665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.3227754 11.6807772 10.3026393 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9993887843 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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= 93 RedAO= T EigKep= 1.07D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385407/Gau-4710.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002018 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.825033737 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0032 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 0.000046774 -0.000000000 -0.000383480 2 8 -0.000188843 -0.000000000 0.000021031 3 1 -0.000093607 -0.000000000 -0.000246817 4 8 0.000214035 0.000000000 0.000480050 5 1 0.000021641 0.000000000 0.000129215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480050 RMS 0.000191216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442912 RMS 0.000235736 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-05 DEPred=-2.29D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.3497D-01 4.2510D-02 Trust test= 9.14D-01 RLast= 1.42D-02 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.56160 R2 0.01176 1.06362 R3 -0.00287 -0.01157 0.33963 R4 0.00464 0.00360 -0.00443 0.53141 A1 0.01517 0.01971 -0.00163 0.00814 0.25818 A2 -0.00379 -0.03300 0.00777 -0.01311 -0.01979 A3 -0.00011 -0.01753 0.01171 -0.00747 -0.03120 A4 0.00454 0.01962 -0.00599 0.00796 0.02476 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 A2 A3 A4 D1 D2 A2 0.19415 A3 0.02367 0.15991 A4 -0.01282 -0.00600 0.17130 D1 -0.00000 0.00000 -0.00000 0.02416 D2 0.00000 -0.00000 0.00000 -0.00000 0.02416 D3 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 D3 0.04363 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02416 0.03796 0.15184 0.16510 0.27512 Eigenvalues --- 0.34074 0.53163 0.56301 1.06650 RFO step: Lambda=-1.28167979D-06 EMin= 2.41593473D-02 Quartic linear search produced a step of -0.09379. Iteration 1 RMS(Cart)= 0.00116613 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.60D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55532 -0.00022 -0.00005 -0.00030 -0.00035 2.55497 R2 2.25088 -0.00044 -0.00004 -0.00031 -0.00035 2.25053 R3 2.08639 -0.00003 0.00025 -0.00044 -0.00018 2.08621 R4 1.82714 -0.00018 -0.00004 -0.00023 -0.00027 1.82687 A1 2.13898 -0.00034 -0.00083 -0.00020 -0.00103 2.13795 A2 1.98263 0.00003 0.00092 -0.00136 -0.00044 1.98219 A3 2.16157 0.00030 -0.00009 0.00156 0.00147 2.16304 A4 1.92018 -0.00036 -0.00040 -0.00148 -0.00188 1.91830 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000236 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-8.673265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018337 0.000000 -0.008145 2 8 0 -0.001966 0.000000 1.343736 3 1 0 0.901941 0.000000 1.686572 4 8 0 -0.976412 -0.000000 -0.662969 5 1 0 1.036714 0.000000 -0.434367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352033 0.000000 3 H 1.911235 0.966738 0.000000 4 O 1.190932 2.230786 3.008081 0.000000 5 H 1.103974 2.059249 2.125217 2.026064 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.385326 -0.000000 2 8 0 -0.894005 -0.628946 0.000000 3 1 0 -1.793579 -0.274898 0.000000 4 8 0 1.176599 0.201117 -0.000000 5 1 0 -0.467171 1.385580 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.2269120 11.6914045 10.3095680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0149547702 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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= 93 RedAO= T EigKep= 1.07D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385407/Gau-4710.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000160 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.825034571 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0032 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 -0.000108073 -0.000000000 -0.000156559 2 8 0.000003622 0.000000000 0.000106112 3 1 0.000001279 0.000000000 0.000015437 4 8 0.000075882 -0.000000000 0.000050767 5 1 0.000027289 -0.000000000 -0.000015756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156559 RMS 0.000061661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121521 RMS 0.000047525 Search for a local minimum. Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.34D-07 DEPred=-8.67D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 2.70D-03 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.59762 R2 0.02703 1.00500 R3 0.00912 -0.01316 0.34229 R4 0.01843 -0.00987 -0.00237 0.53075 A1 0.02514 0.00363 0.00143 0.00793 0.25010 A2 -0.00324 -0.04092 0.00808 -0.01493 -0.02577 A3 -0.02645 0.00177 0.00615 -0.00770 -0.02810 A4 0.03031 0.00699 0.00217 0.01166 0.01750 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 A2 A3 A4 D1 D2 A2 0.19229 A3 0.02564 0.16683 A4 -0.01694 -0.01647 0.17790 D1 -0.00000 0.00000 -0.00000 0.02416 D2 0.00000 0.00000 0.00000 -0.00000 0.02416 D3 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 D3 0.04363 ITU= 0 1 1 0 Eigenvalues --- 0.02416 0.03797 0.15173 0.16900 0.27270 Eigenvalues --- 0.34196 0.52615 0.60813 1.00887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.73833898D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97060 0.02940 Iteration 1 RMS(Cart)= 0.00011205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.30D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55497 0.00012 0.00001 0.00019 0.00020 2.55518 R2 2.25053 -0.00009 0.00001 -0.00011 -0.00010 2.25044 R3 2.08621 0.00003 0.00001 0.00008 0.00008 2.08629 R4 1.82687 0.00001 0.00001 -0.00001 0.00000 1.82687 A1 2.13795 -0.00000 0.00003 -0.00007 -0.00004 2.13792 A2 1.98219 0.00001 0.00001 0.00000 0.00001 1.98221 A3 2.16304 -0.00000 -0.00004 0.00007 0.00002 2.16306 A4 1.91830 0.00003 0.00006 0.00006 0.00012 1.91842 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.958107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.352 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.1909 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.104 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9667 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.4957 -DE/DX = 0.0 ! ! A2 A(2,1,5) 113.5712 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.9331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.9105 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018337 -0.000000 -0.008145 2 8 0 -0.001966 0.000000 1.343736 3 1 0 0.901941 0.000000 1.686572 4 8 0 -0.976412 -0.000000 -0.662969 5 1 0 1.036714 -0.000000 -0.434367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352033 0.000000 3 H 1.911235 0.966738 0.000000 4 O 1.190932 2.230786 3.008081 0.000000 5 H 1.103974 2.059249 2.125217 2.026064 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.385326 0.000000 2 8 0 -0.894005 -0.628946 -0.000000 3 1 0 -1.793579 -0.274898 0.000000 4 8 0 1.176599 0.201117 -0.000000 5 1 0 -0.467171 1.385580 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.2269120 11.6914045 10.3095680 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19579 -19.13543 -10.32203 -1.12807 -1.05189 Alpha occ. eigenvalues -- -0.65560 -0.59731 -0.47504 -0.46465 -0.42022 Alpha occ. eigenvalues -- -0.34880 -0.30550 Alpha virt. eigenvalues -- -0.02447 -0.02047 0.02779 0.04401 0.05572 Alpha virt. eigenvalues -- 0.11398 0.13940 0.15126 0.18269 0.20344 Alpha virt. eigenvalues -- 0.21968 0.23535 0.25022 0.26561 0.28910 Alpha virt. eigenvalues -- 0.30739 0.39364 0.46395 0.48837 0.49337 Alpha virt. eigenvalues -- 0.61475 0.64438 0.66617 0.78061 0.79203 Alpha virt. eigenvalues -- 0.88712 0.95360 0.98658 1.00218 1.03981 Alpha virt. eigenvalues -- 1.07732 1.07885 1.18234 1.22246 1.29873 Alpha virt. eigenvalues -- 1.38153 1.44696 1.47015 1.52607 1.68509 Alpha virt. eigenvalues -- 1.71001 1.74739 1.88338 1.93510 1.94729 Alpha virt. eigenvalues -- 2.13556 2.16652 2.17079 2.37302 2.45485 Alpha virt. eigenvalues -- 2.57768 2.65628 2.72933 2.73968 2.92713 Alpha virt. eigenvalues -- 3.20602 3.21631 3.29320 3.36395 3.48205 Alpha virt. eigenvalues -- 3.73219 3.91090 4.91395 5.00486 5.07354 Alpha virt. eigenvalues -- 5.31934 5.73842 6.05894 6.74044 6.75840 Alpha virt. eigenvalues -- 6.82252 6.91443 6.94471 7.00897 7.05204 Alpha virt. eigenvalues -- 7.17846 7.23082 7.33633 24.04670 49.85843 Alpha virt. eigenvalues -- 49.92200 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.531852 0.216606 0.019815 0.465065 0.441747 2 O 0.216606 7.993382 0.217754 -0.030341 -0.096330 3 H 0.019815 0.217754 0.494396 -0.000713 0.004983 4 O 0.465065 -0.030341 -0.000713 8.004237 -0.056015 5 H 0.441747 -0.096330 0.004983 -0.056015 0.610991 Mulliken charges: 1 1 C 0.324915 2 O -0.301071 3 H 0.263765 4 O -0.382233 5 H 0.094624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419539 2 O -0.037306 4 O -0.382233 Electronic spatial extent (au): = 135.2651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6750 Y= 1.5991 Z= 0.0000 Tot= 4.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9889 YY= -17.6742 ZZ= -17.2480 XY= -1.2586 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9814 YY= -0.7038 ZZ= -0.2776 XY= -1.2586 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7237 YYY= 1.2137 ZZZ= -0.0000 XYY= -0.5015 XXY= -1.6180 XXZ= -0.0000 XZZ= -0.0026 YZZ= -0.1634 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.7114 YYYY= -42.9700 ZZZZ= -15.3402 XXXY= -11.3414 XXXZ= 0.0000 YYYX= -14.1997 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.9167 XXZZ= -19.3960 YYZZ= -10.3002 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4343 N-N= 7.001495477024D+01 E-N=-5.871357391208D+02 KE= 1.892175657697D+02 Symmetry A' KE= 1.808596714973D+02 Symmetry A" KE= 8.357894272422D+00 B after Tr= -0.006819 -0.000000 -0.008827 Rot= 0.999999 -0.000000 0.001432 0.000000 Ang= 0.16 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.35203314 B2=0.96673834 B3=1.19093179 B4=1.10397354 A1=109.91048682 A2=122.49574769 A3=113.57119075 D1=180. D2=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\04-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH2O2 s-trans formic acid\\0, 1\C,0.0183365073,0.,-0.008145033\O,-0.0019656124,0.,1.343735675\H,0.90 19406195,0.,1.6865717107\O,-0.9764119891,0.,-0.6629686333\H,1.03671378 81,0.,-0.4343671575\\Version=ES64L-G16RevC.01\State=1-A'\HF=-189.82503 46\RMSD=6.821e-09\RMSF=6.166e-05\Dipole=1.4932193,0.,0.5065782\Quadrup ole=1.0946119,-0.2064259,-0.888186,0.,0.5340438,0.\PG=CS [SG(C1H2O2)]\ \@ The archive entry for this job was punched. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 39.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:32:14 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-1704971/385407/Gau-4710.chk" ------------------------- CH2O2 s-trans formic acid ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0183365073,0.,-0.008145033 O,0,-0.0019656124,0.,1.343735675 H,0,0.9019406195,0.,1.6865717107 O,0,-0.9764119891,0.,-0.6629686333 H,0,1.0367137881,0.,-0.4343671575 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.352 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1909 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.104 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9667 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.4957 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 113.5712 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.9331 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.9105 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 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 0.018337 0.000000 -0.008145 2 8 0 -0.001966 0.000000 1.343736 3 1 0 0.901941 0.000000 1.686572 4 8 0 -0.976412 -0.000000 -0.662969 5 1 0 1.036714 0.000000 -0.434367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352033 0.000000 3 H 1.911235 0.966738 0.000000 4 O 1.190932 2.230786 3.008081 0.000000 5 H 1.103974 2.059249 2.125217 2.026064 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.385326 0.000000 2 8 0 -0.894005 -0.628946 -0.000000 3 1 0 -1.793579 -0.274898 -0.000000 4 8 0 1.176599 0.201117 0.000000 5 1 0 -0.467171 1.385580 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.2269120 11.6914045 10.3095680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0149547702 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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= 93 RedAO= T EigKep= 1.07D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385407/Gau-4710.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.825034571 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 93 NOA= 12 NOB= 12 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10549283D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=24273897. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 5.40D-15 5.56D-09 XBig12= 2.62D+01 3.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.40D-15 5.56D-09 XBig12= 1.02D+01 7.63D-01. 15 vectors produced by pass 2 Test12= 5.40D-15 5.56D-09 XBig12= 7.69D-02 8.22D-02. 15 vectors produced by pass 3 Test12= 5.40D-15 5.56D-09 XBig12= 3.09D-04 3.77D-03. 15 vectors produced by pass 4 Test12= 5.40D-15 5.56D-09 XBig12= 9.67D-07 2.03D-04. 13 vectors produced by pass 5 Test12= 5.40D-15 5.56D-09 XBig12= 1.48D-09 8.14D-06. 3 vectors produced by pass 6 Test12= 5.40D-15 5.56D-09 XBig12= 1.63D-12 4.02D-07. 1 vectors produced by pass 7 Test12= 5.40D-15 5.56D-09 XBig12= 2.39D-15 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 92 with 15 vectors. Isotropic polarizability for W= 0.000000 21.47 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19579 -19.13543 -10.32203 -1.12807 -1.05189 Alpha occ. eigenvalues -- -0.65560 -0.59731 -0.47504 -0.46465 -0.42022 Alpha occ. eigenvalues -- -0.34880 -0.30550 Alpha virt. eigenvalues -- -0.02447 -0.02047 0.02779 0.04401 0.05572 Alpha virt. eigenvalues -- 0.11398 0.13940 0.15126 0.18269 0.20344 Alpha virt. eigenvalues -- 0.21968 0.23535 0.25022 0.26561 0.28910 Alpha virt. eigenvalues -- 0.30739 0.39364 0.46395 0.48837 0.49337 Alpha virt. eigenvalues -- 0.61475 0.64438 0.66617 0.78061 0.79203 Alpha virt. eigenvalues -- 0.88712 0.95360 0.98658 1.00218 1.03981 Alpha virt. eigenvalues -- 1.07732 1.07885 1.18234 1.22246 1.29873 Alpha virt. eigenvalues -- 1.38153 1.44696 1.47015 1.52607 1.68509 Alpha virt. eigenvalues -- 1.71001 1.74739 1.88338 1.93510 1.94729 Alpha virt. eigenvalues -- 2.13556 2.16652 2.17079 2.37302 2.45485 Alpha virt. eigenvalues -- 2.57768 2.65628 2.72933 2.73968 2.92713 Alpha virt. eigenvalues -- 3.20602 3.21631 3.29320 3.36395 3.48205 Alpha virt. eigenvalues -- 3.73219 3.91090 4.91395 5.00486 5.07354 Alpha virt. eigenvalues -- 5.31934 5.73842 6.05894 6.74044 6.75840 Alpha virt. eigenvalues -- 6.82252 6.91443 6.94471 7.00897 7.05204 Alpha virt. eigenvalues -- 7.17846 7.23082 7.33633 24.04670 49.85843 Alpha virt. eigenvalues -- 49.92200 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.531852 0.216606 0.019815 0.465065 0.441747 2 O 0.216606 7.993382 0.217754 -0.030341 -0.096330 3 H 0.019815 0.217754 0.494396 -0.000713 0.004983 4 O 0.465065 -0.030341 -0.000713 8.004237 -0.056015 5 H 0.441747 -0.096330 0.004983 -0.056015 0.610991 Mulliken charges: 1 1 C 0.324915 2 O -0.301072 3 H 0.263765 4 O -0.382233 5 H 0.094624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419539 2 O -0.037307 4 O -0.382233 APT charges: 1 1 C 1.127969 2 O -0.681796 3 H 0.284767 4 O -0.703215 5 H -0.027725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.100244 2 O -0.397029 4 O -0.703215 Electronic spatial extent (au): = 135.2651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6750 Y= 1.5991 Z= 0.0000 Tot= 4.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9889 YY= -17.6742 ZZ= -17.2480 XY= -1.2586 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9814 YY= -0.7038 ZZ= -0.2777 XY= -1.2586 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7237 YYY= 1.2137 ZZZ= -0.0000 XYY= -0.5015 XXY= -1.6180 XXZ= -0.0000 XZZ= -0.0026 YZZ= -0.1634 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.7114 YYYY= -42.9700 ZZZZ= -15.3402 XXXY= -11.3414 XXXZ= -0.0000 YYYX= -14.1997 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -24.9167 XXZZ= -19.3960 YYZZ= -10.3002 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.4343 N-N= 7.001495477024D+01 E-N=-5.871357407056D+02 KE= 1.892175665015D+02 Symmetry A' KE= 1.808596720336D+02 Symmetry A" KE= 8.357894467880D+00 Exact polarizability: 29.586 0.901 20.629 0.000 0.000 14.186 Approx polarizability: 45.049 1.003 26.436 0.000 0.000 18.722 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 --- -12.7582 -5.4896 0.0010 0.0011 0.0012 7.8194 Low frequencies --- 529.8644 659.7224 1029.7034 Diagonal vibrational polarizability: 6.2362970 3.7223340 8.6213722 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 -- 529.8644 659.7224 1029.7033 Red. masses -- 1.1199 6.3729 1.6848 Frc consts -- 0.1852 1.6342 1.0525 IR Inten -- 89.9426 9.7290 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.14 0.31 -0.00 0.00 0.00 -0.23 2 8 0.00 0.00 -0.06 0.36 0.07 -0.00 -0.00 -0.00 0.05 3 1 -0.00 -0.00 0.98 0.06 -0.70 0.00 0.00 0.00 0.02 4 8 0.00 0.00 0.05 -0.25 -0.28 0.00 0.00 -0.00 0.06 5 1 -0.00 -0.00 -0.16 -0.05 0.34 -0.00 0.00 0.00 0.97 4 5 6 A' A' A' Frequencies -- 1102.9073 1275.5118 1414.5320 Red. masses -- 2.7701 1.5803 1.1508 Frc consts -- 1.9853 1.5148 1.3567 IR Inten -- 64.2093 311.0112 0.4565 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.26 0.00 0.04 0.14 0.00 -0.02 -0.06 0.00 2 8 -0.16 -0.15 -0.00 -0.00 -0.14 -0.00 0.02 -0.02 -0.00 3 1 -0.39 -0.71 0.00 0.38 0.89 0.00 0.05 0.08 -0.00 4 8 0.10 -0.02 -0.00 -0.05 -0.03 0.00 -0.06 0.04 -0.00 5 1 0.30 0.34 -0.00 -0.09 0.09 -0.00 0.92 0.37 -0.00 7 8 9 A' A' A' Frequencies -- 1855.9266 2961.5859 3793.1395 Red. masses -- 8.3061 1.0897 1.0661 Frc consts -- 16.8565 5.6311 9.0371 IR Inten -- 312.5763 75.9637 59.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.64 -0.07 0.00 0.04 -0.08 0.00 -0.00 0.00 0.00 2 8 -0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.00 3 1 -0.16 -0.36 0.00 0.00 -0.02 0.00 0.93 -0.35 0.00 4 8 -0.42 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 1 -0.10 -0.49 -0.00 -0.41 0.91 -0.00 0.01 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 46.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 20.690188 154.364791 175.054979 X 0.931585 -0.363524 0.000000 Y 0.363524 0.931585 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.18623 0.56110 0.49478 Rotational constants (GHZ): 87.22691 11.69140 10.30957 Zero-point vibrational energy 87464.3 (Joules/Mol) 20.90448 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 762.36 949.19 1481.51 1586.84 1835.18 (Kelvin) 2035.20 2670.26 4261.06 5457.48 Zero-point correction= 0.033313 (Hartree/Particle) Thermal correction to Energy= 0.036557 Thermal correction to Enthalpy= 0.037501 Thermal correction to Gibbs Free Energy= 0.009233 Sum of electronic and zero-point Energies= -189.791721 Sum of electronic and thermal Energies= -189.788478 Sum of electronic and thermal Enthalpies= -189.787534 Sum of electronic and thermal Free Energies= -189.815802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.940 8.959 59.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 20.952 Vibrational 21.162 2.997 1.139 Vibration 1 0.885 1.184 0.588 Q Log10(Q) Ln(Q) Total Bot 0.566508D-04 -4.246794 -9.778605 Total V=0 0.119205D+12 11.076293 25.504108 Vib (Bot) 0.545693D-15 -15.263052 -35.144475 Vib (Bot) 1 0.301868D+00 -0.520183 -1.197767 Vib (V=0) 0.114825D+01 0.060036 0.138238 Vib (V=0) 1 0.108406D+01 0.035053 0.080712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122650D+08 7.088668 16.322262 Rotational 0.846426D+04 3.927589 9.043608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108103 -0.000000000 -0.000156620 2 8 0.000003605 0.000000000 0.000106131 3 1 0.000001302 0.000000000 0.000015457 4 8 0.000075901 0.000000000 0.000050781 5 1 0.000027295 0.000000000 -0.000015748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156620 RMS 0.000061680 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121560 RMS 0.000047539 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 A1 R1 0.38787 R2 0.08803 0.90658 R3 0.01773 0.02999 0.31109 R4 0.00217 -0.00243 0.00011 0.51715 A1 0.02847 0.02707 -0.01454 0.01092 0.17813 A2 0.01103 -0.04201 0.01031 -0.00865 -0.09247 A3 -0.03950 0.01494 0.00423 -0.00226 -0.08565 A4 0.04393 0.00679 0.00200 0.01622 0.02385 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 A2 A3 A4 D1 D2 A2 0.12389 A3 -0.03142 0.11707 A4 -0.01263 -0.01121 0.17478 D1 0.00000 -0.00000 -0.00000 0.01712 D2 0.00000 0.00000 0.00000 -0.00050 0.01134 D3 -0.00000 0.00000 -0.00000 -0.01947 0.01308 D3 D3 0.03596 ITU= 0 Eigenvalues --- 0.01297 0.05145 0.14040 0.16223 0.25295 Eigenvalues --- 0.31763 0.39746 0.51911 0.92678 Angle between quadratic step and forces= 20.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55497 0.00012 0.00000 0.00034 0.00034 2.55532 R2 2.25053 -0.00009 0.00000 -0.00014 -0.00014 2.25040 R3 2.08621 0.00003 0.00000 0.00009 0.00009 2.08630 R4 1.82687 0.00001 0.00000 0.00001 0.00001 1.82688 A1 2.13795 -0.00000 0.00000 -0.00004 -0.00004 2.13792 A2 1.98219 0.00001 0.00000 -0.00004 -0.00004 1.98215 A3 2.16304 -0.00000 0.00000 0.00008 0.00008 2.16312 A4 1.91830 0.00003 0.00000 0.00007 0.00007 1.91837 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.960246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.352 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.1909 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.104 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9667 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.4957 -DE/DX = 0.0 ! ! A2 A(2,1,5) 113.5712 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.9331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.9105 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157681D+01 0.400785D+01 0.133687D+02 x 0.149322D+01 0.379538D+01 0.126600D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.506578D+00 0.128759D+01 0.429495D+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 0.214673D+02 0.318112D+01 0.353948D+01 aniso 0.134862D+02 0.199845D+01 0.222357D+01 xx 0.246392D+02 0.365115D+01 0.406246D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.141864D+02 0.210221D+01 0.233903D+01 zx 0.454405D+01 0.673358D+00 0.749212D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.255762D+02 0.379000D+01 0.421695D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02570818 0.00000000 0.02786915 8 -2.40587370 -0.00000000 0.81227549 1 -2.47062652 -0.00000000 2.63799826 8 0.59362683 0.00000000 -2.14983050 1 1.40671868 0.00000000 1.59154186 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157681D+01 0.400785D+01 0.133687D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.157681D+01 0.400785D+01 0.133687D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.214673D+02 0.318112D+01 0.353948D+01 aniso 0.134862D+02 0.199845D+01 0.222357D+01 xx 0.227146D+02 0.336595D+01 0.374513D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.141864D+02 0.210221D+01 0.233903D+01 zx -0.389111D+01 -0.576603D+00 -0.641557D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.275009D+02 0.407521D+01 0.453428D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\04-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH2O2 s-trans formic acid\\0,1\C,0.0183365073,0.,-0.00814 5033\O,-0.0019656124,0.,1.343735675\H,0.9019406195,0.,1.6865717107\O,- 0.9764119891,0.,-0.6629686333\H,1.0367137881,0.,-0.4343671575\\Version =ES64L-G16RevC.01\State=1-A'\HF=-189.8250346\RMSD=1.162e-09\RMSF=6.168 e-05\ZeroPoint=0.0333134\Thermal=0.0365568\ETot=-189.7884778\HTot=-189 .7875336\GTot=-189.8158018\Dipole=1.4932193,0.,0.5065779\DipoleDeriv=1 .2036701,0.,0.3851452,0.,0.2866229,0.,0.4305169,0.,1.8936154,-0.276105 6,0.,0.0253716,0.,-0.3864527,0.,-0.265597,0.,-1.3828289,0.1788773,0.,0 .008729,0.,0.3537837,0.,0.0477227,0.,0.321639,-0.9205176,0.,-0.4903584 ,0.,-0.3618077,0.,-0.2547447,0.,-0.8273209,-0.1859242,0.,0.0711125,0., 0.1078538,0.,0.0421022,0.,-0.0051046\Polar=24.6392133,0.,14.1864459,4. 5440464,0.,25.576217\Quadrupole=1.0946121,-0.2064261,-0.888186,0.,0.53 40441,0.\PG=CS [SG(C1H2O2)]\NImag=0\\0.98311603,0.,0.18573528,0.193294 07,0.,0.65913159,-0.12351192,0.,0.01144141,0.57035340,0.,-0.04527336,0 .,0.,0.02251295,0.08165698,0.,-0.27014318,0.14024666,0.,0.45733016,-0. 00228828,0.,0.00398896,-0.45565791,0.,-0.16730606,0.45280329,0.,-0.006 89074,0.,0.,-0.00852498,0.,0.,0.00930895,-0.05181441,0.,-0.01503691,-0 .11382972,0.,-0.09275429,0.16076249,0.,0.11671156,-0.62332457,0.,-0.29 450538,0.00611782,0.,-0.06011468,0.00434902,0.,0.00334410,0.65540768,0 .,-0.07016776,0.,0.,0.01186047,0.,0.,0.00725937,0.,0.,0.02891169,-0.30 382720,0.,-0.28175137,-0.06741969,0.,-0.06481275,-0.00007440,0.,-0.009 83256,0.37617149,0.,0.34331677,-0.23399126,0.,0.08578093,0.00269860,0. ,0.00551709,0.00079386,0.,0.00153754,-0.04254996,0.,-0.00485019,0.2730 4875,0.,-0.06340343,0.,0.,0.01942491,0.,0.,-0.00115260,0.,0.,0.0221362 4,0.,0.,0.02299489,0.08069056,0.,-0.09220013,0.02956134,0.,-0.02961994 ,0.00262901,0.,0.00091220,-0.02489554,0.,0.01307990,-0.08798537,0.,0.1 0782797\\0.00010810,0.,0.00015662,-0.00000361,0.,-0.00010613,-0.000001 30,0.,-0.00001546,-0.00007590,0.,-0.00005078,-0.00002729,0.,0.00001575 \\\@ The archive entry for this job was punched. AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:32:20 2026.