Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385401/Gau-588300.inp" -scrdir="/scratch/webmo-1704971/385401/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 588302. 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 3-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 ----- 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 1.5 B2 1.05 B3 1.275 B4 1.09 A1 120. A2 120. A3 120. D1 0. D2 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,4) 1.275 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 180.0 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 1.500000 3 1 0 0.909327 0.000000 2.025000 4 8 0 1.104182 0.000000 -0.637500 5 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 H 2.219797 1.050000 0.000000 4 O 1.275000 2.405852 2.669621 0.000000 5 H 1.090000 2.252354 3.168533 2.050238 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 0.506286 0.000000 2 8 0 -1.086196 -0.528208 0.000000 3 1 0 -0.839236 -1.548752 -0.000000 4 8 0 1.223147 0.146374 -0.000000 5 1 0 -0.256368 1.565708 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 62.7928941 10.4693406 8.9732479 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 65.0049500410 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= 1.57D-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) = -189.792897810 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0066 ********************************************************************** 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 -- -19.18611 -19.15372 -10.34815 -1.06799 -1.00427 Alpha occ. eigenvalues -- -0.66391 -0.53920 -0.48458 -0.42764 -0.40286 Alpha occ. eigenvalues -- -0.33621 -0.30611 Alpha virt. eigenvalues -- -0.06326 -0.01863 0.01469 0.04620 0.06006 Alpha virt. eigenvalues -- 0.08877 0.10231 0.15874 0.17699 0.18446 Alpha virt. eigenvalues -- 0.20602 0.22343 0.23523 0.25122 0.26227 Alpha virt. eigenvalues -- 0.29270 0.36541 0.43799 0.47335 0.49841 Alpha virt. eigenvalues -- 0.58384 0.62344 0.65240 0.75344 0.76254 Alpha virt. eigenvalues -- 0.88290 0.92193 1.00705 1.02152 1.04378 Alpha virt. eigenvalues -- 1.08205 1.09862 1.18738 1.22650 1.23993 Alpha virt. eigenvalues -- 1.38136 1.45782 1.46252 1.49583 1.59438 Alpha virt. eigenvalues -- 1.61658 1.64006 1.82906 1.85382 1.93237 Alpha virt. eigenvalues -- 2.01815 2.06467 2.15093 2.29064 2.40475 Alpha virt. eigenvalues -- 2.53341 2.59637 2.68183 2.70585 2.83729 Alpha virt. eigenvalues -- 3.18484 3.19404 3.25689 3.28986 3.37766 Alpha virt. eigenvalues -- 3.65302 3.88416 4.92063 4.97859 5.01276 Alpha virt. eigenvalues -- 5.13478 5.45301 5.80683 6.70767 6.76066 Alpha virt. eigenvalues -- 6.78984 6.88243 6.88591 6.96270 7.03284 Alpha virt. eigenvalues -- 7.16648 7.25370 7.26858 23.82864 49.81399 Alpha virt. eigenvalues -- 49.88318 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.505910 0.261045 -0.009521 0.447013 0.418983 2 O 0.261045 8.026980 0.253931 -0.047591 -0.052560 3 H -0.009521 0.253931 0.429861 0.007759 0.004155 4 O 0.447013 -0.047591 0.007759 8.047223 -0.040306 5 H 0.418983 -0.052560 0.004155 -0.040306 0.504212 Mulliken charges: 1 1 C 0.376571 2 O -0.441804 3 H 0.313815 4 O -0.414098 5 H 0.165517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.542087 2 O -0.127989 4 O -0.414098 Electronic spatial extent (au): = 149.3263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3849 Y= 0.0557 Z= 0.0000 Tot= 1.3860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0725 YY= -11.2267 ZZ= -17.8003 XY= 0.2784 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7060 YY= 6.1398 ZZ= -0.4338 XY= 0.2784 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3417 YYY= -5.4861 ZZZ= -0.0000 XYY= -4.7009 XXY= -1.7003 XXZ= -0.0000 XZZ= 0.5042 YZZ= -0.2538 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.9738 YYYY= -29.7349 ZZZZ= -16.3818 XXXY= -15.6748 XXXZ= 0.0000 YYYX= -8.2577 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -24.7666 XXZZ= -22.0970 YYZZ= -11.2706 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -5.0443 N-N= 6.500495004104D+01 E-N=-5.768345517813D+02 KE= 1.885482304576D+02 Symmetry A' KE= 1.802786297559D+02 Symmetry A" KE= 8.269600701704D+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 0.139605201 0.000000000 0.017042723 2 8 0.009365973 0.000000000 -0.036715707 3 1 -0.043274559 -0.000000000 -0.051142598 4 8 -0.097434980 -0.000000000 0.051944124 5 1 -0.008261634 -0.000000000 0.018871458 ------------------------------------------------------------------- Cartesian Forces: Max 0.139605201 RMS 0.050543867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110353292 RMS 0.049900034 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 0.32377 R2 0.00000 0.74643 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.39877 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 0.00369 D2 0.00000 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03345 ITU= 0 Eigenvalues --- 0.00369 0.02353 0.16000 0.16000 0.22000 Eigenvalues --- 0.32377 0.34813 0.39877 0.74643 RFO step: Lambda=-5.93717586D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.12614660 RMS(Int)= 0.00451133 Iteration 2 RMS(Cart)= 0.00318338 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.30D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.08786 0.00000 -0.17279 -0.17279 2.66180 R2 2.40940 -0.11035 0.00000 -0.10320 -0.10320 2.30620 R3 2.05980 -0.00228 0.00000 -0.00422 -0.00422 2.05558 R4 1.98421 -0.06305 0.00000 -0.10370 -0.10370 1.88051 A1 2.09440 0.02005 0.00000 0.05409 0.05409 2.14848 A2 2.09440 -0.03111 0.00000 -0.09948 -0.09948 1.99492 A3 2.09440 0.01106 0.00000 0.04539 0.04539 2.13978 A4 2.09440 -0.04495 0.00000 -0.15440 -0.15440 1.93999 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.110353 0.000450 NO RMS Force 0.049900 0.000300 NO Maximum Displacement 0.304669 0.001800 NO RMS Displacement 0.126487 0.001200 NO Predicted change in Energy=-3.055445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046098 -0.000000 0.045738 2 8 0 -0.034776 -0.000000 1.451976 3 1 0 0.871144 0.000000 1.863776 4 8 0 1.105031 0.000000 -0.560904 5 1 0 -0.917956 -0.000000 -0.458085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408562 0.000000 3 H 1.996488 0.995124 0.000000 4 O 1.220391 2.313190 2.435935 0.000000 5 H 1.087768 2.104362 2.931198 2.025599 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 0.453623 -0.000000 2 8 0 -1.049992 -0.485293 0.000000 3 1 0 -0.699053 -1.416482 0.000000 4 8 0 1.178268 0.135757 -0.000000 5 1 0 -0.327153 1.491028 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.9319580 11.4375943 9.8684535 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 68.2708184626 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= 1.16D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385401/Gau-588302.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000598 Ang= 0.07 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) = -189.826025454 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0045 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 0.054542584 0.000000000 0.019324166 2 8 0.004956426 0.000000000 -0.028776289 3 1 -0.017604258 0.000000000 -0.018202374 4 8 -0.034516965 -0.000000000 0.019265045 5 1 -0.007377787 -0.000000000 0.008389452 ------------------------------------------------------------------- Cartesian Forces: Max 0.054542584 RMS 0.020863959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046175022 RMS 0.021125386 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= -3.31D-02 DEPred=-3.06D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28218 R2 -0.03512 0.73572 R3 0.00524 0.00984 0.34901 R4 -0.01643 -0.00164 0.00557 0.40018 A1 0.00698 0.00327 -0.00163 0.00106 0.24919 A2 -0.00517 0.00134 0.00228 0.00164 0.00008 A3 0.00779 0.00861 -0.00040 0.00439 -0.00159 A4 -0.00339 0.00994 0.00409 0.00693 -0.00121 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 0.16107 A3 0.00158 0.15876 A4 0.00343 0.00201 0.16838 D1 0.00000 -0.00000 0.00000 0.00369 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03345 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02454 0.15739 0.16778 0.22074 Eigenvalues --- 0.27784 0.34906 0.40309 0.73888 RFO step: Lambda=-1.03494237D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.54615. Iteration 1 RMS(Cart)= 0.06940758 RMS(Int)= 0.00092752 Iteration 2 RMS(Cart)= 0.00069725 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66180 -0.04618 -0.09437 -0.04335 -0.13772 2.52408 R2 2.30620 -0.03953 -0.05636 0.00473 -0.05163 2.25458 R3 2.05558 0.00265 -0.00230 0.01596 0.01366 2.06924 R4 1.88051 -0.02356 -0.05664 0.00849 -0.04814 1.83237 A1 2.14848 0.00812 0.02954 -0.00669 0.02285 2.17134 A2 1.99492 -0.01521 -0.05433 -0.00594 -0.06027 1.93465 A3 2.13978 0.00710 0.02479 0.01263 0.03742 2.17720 A4 1.93999 -0.01746 -0.08433 0.04084 -0.04349 1.89651 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.046175 0.000450 NO RMS Force 0.021125 0.000300 NO Maximum Displacement 0.139838 0.001800 NO RMS Displacement 0.069451 0.001200 NO Predicted change in Energy=-7.412181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071408 0.000000 0.071310 2 8 0 -0.042784 -0.000000 1.402105 3 1 0 0.845996 -0.000000 1.789777 4 8 0 1.109761 0.000000 -0.516262 5 1 0 -0.914840 0.000000 -0.404430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.335685 0.000000 3 H 1.884971 0.969648 0.000000 4 O 1.193071 2.237966 2.321075 0.000000 5 H 1.094994 2.006004 2.813377 2.027687 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 0.423385 0.000000 2 8 0 -1.021348 -0.437372 -0.000000 3 1 0 -0.666581 -1.339790 -0.000000 4 8 0 1.149855 0.105183 0.000000 5 1 0 -0.361477 1.456994 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.3695466 12.2682763 10.5891793 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 70.6000743513 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= 9.68D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385401/Gau-588302.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 0.000000 0.000000 0.009134 Ang= 1.05 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) = -189.831684564 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0030 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 -0.001117131 0.000000000 -0.000519961 2 8 -0.007333778 -0.000000000 0.007846087 3 1 0.002041273 -0.000000000 -0.001035130 4 8 0.008604353 0.000000000 -0.007295809 5 1 -0.002194716 0.000000000 0.001004813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008604353 RMS 0.004124659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011081684 RMS 0.004546060 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.66D-03 DEPred=-7.41D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3313D-01 Trust test= 7.63D-01 RLast= 1.78D-01 DXMaxT set to 5.33D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35846 R2 0.04006 0.80760 R3 0.01233 0.01714 0.34875 R4 0.01815 0.03077 0.00934 0.41447 A1 0.00934 0.00699 -0.00252 0.00352 0.24745 A2 0.00361 0.00878 0.00410 0.00440 0.00196 A3 -0.00620 -0.00561 -0.00125 -0.00243 -0.00134 A4 0.02387 0.03612 0.00613 0.01899 -0.00054 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 0.16065 A3 -0.00063 0.16107 A4 0.00675 -0.00286 0.17752 D1 -0.00000 0.00000 -0.00000 0.00369 D2 0.00000 -0.00000 0.00000 -0.00000 0.00369 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D3 0.03345 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02516 0.15880 0.17379 0.21759 Eigenvalues --- 0.34089 0.35862 0.41930 0.81725 RFO step: Lambda=-4.80341222D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.07585. Iteration 1 RMS(Cart)= 0.01352325 RMS(Int)= 0.00010384 Iteration 2 RMS(Cart)= 0.00013351 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.11D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52408 0.00724 0.01045 0.00736 0.01781 2.54189 R2 2.25458 0.01108 0.00392 0.00960 0.01352 2.26809 R3 2.06924 0.00154 -0.00104 0.00516 0.00412 2.07336 R4 1.83237 0.00146 0.00365 -0.00141 0.00225 1.83462 A1 2.17134 0.00446 -0.00173 0.02187 0.02014 2.19148 A2 1.93465 -0.00415 0.00457 -0.02883 -0.02425 1.91039 A3 2.17720 -0.00031 -0.00284 0.00695 0.00411 2.18131 A4 1.89651 -0.00323 0.00330 -0.02719 -0.02389 1.87262 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011082 0.000450 NO RMS Force 0.004546 0.000300 NO Maximum Displacement 0.024147 0.001800 NO RMS Displacement 0.013569 0.001200 NO Predicted change in Energy=-2.780925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078392 0.000000 0.070301 2 8 0 -0.052982 -0.000000 1.408980 3 1 0 0.841351 -0.000000 1.786726 4 8 0 1.118261 0.000000 -0.529040 5 1 0 -0.915481 0.000000 -0.394468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345110 0.000000 3 H 1.878356 0.970837 0.000000 4 O 1.200224 2.264450 2.332263 0.000000 5 H 1.097176 1.999082 2.800726 2.038190 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 0.418489 -0.000000 2 8 0 -1.031669 -0.444633 0.000000 3 1 0 -0.658212 -1.340766 0.000000 4 8 0 1.161884 0.117555 -0.000000 5 1 0 -0.383509 1.446456 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4898357 11.9915552 10.4023069 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 70.1464431849 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= 1.00D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385401/Gau-588302.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000000 -0.000000 -0.003319 Ang= -0.38 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) = -189.831869983 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0033 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 0.000861423 0.000000000 -0.003122227 2 8 0.001310531 0.000000000 -0.001215592 3 1 0.000882176 0.000000000 0.001195477 4 8 -0.002985958 -0.000000000 0.003511041 5 1 -0.000068173 0.000000000 -0.000368699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511041 RMS 0.001576427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004340252 RMS 0.001719098 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.85D-04 DEPred=-2.78D-04 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 8.9662D-01 1.3758D-01 Trust test= 6.67D-01 RLast= 4.59D-02 DXMaxT set to 5.33D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36564 R2 0.06796 0.91569 R3 0.00985 0.01604 0.34554 R4 0.01244 0.01363 0.00776 0.41858 A1 0.01841 0.05317 -0.00628 -0.00821 0.26577 A2 -0.00638 -0.03696 0.00638 0.01509 -0.01790 A3 -0.01934 -0.03481 -0.00560 0.00017 -0.02066 A4 0.01979 0.00356 0.00868 0.02795 -0.01291 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 0.18124 A3 0.01556 0.16061 A4 0.02093 0.01243 0.18451 D1 -0.00000 0.00000 -0.00000 0.00369 D2 0.00000 -0.00000 0.00000 -0.00000 0.00369 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D3 0.03345 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02530 0.15367 0.17230 0.25894 Eigenvalues --- 0.34312 0.36175 0.42729 0.93330 RFO step: Lambda=-1.75097625D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.24754. Iteration 1 RMS(Cart)= 0.00452415 RMS(Int)= 0.00000994 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.88D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54189 -0.00023 -0.00441 0.00468 0.00028 2.54217 R2 2.26809 -0.00434 -0.00335 -0.00069 -0.00404 2.26406 R3 2.07336 0.00022 -0.00102 0.00139 0.00037 2.07373 R4 1.83462 0.00128 -0.00056 0.00295 0.00239 1.83700 A1 2.19148 -0.00256 -0.00499 -0.00331 -0.00829 2.18319 A2 1.91039 0.00159 0.00600 -0.00022 0.00578 1.91617 A3 2.18131 0.00096 -0.00102 0.00353 0.00251 2.18383 A4 1.87262 0.00139 0.00591 0.00007 0.00599 1.87861 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004340 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.008321 0.001800 NO RMS Displacement 0.004524 0.001200 NO Predicted change in Energy=-3.052670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076047 -0.000000 0.068798 2 8 0 -0.050473 -0.000000 1.408091 3 1 0 0.844133 -0.000000 1.788434 4 8 0 1.116840 0.000000 -0.524637 5 1 0 -0.917006 -0.000000 -0.398185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345256 0.000000 3 H 1.883375 0.972101 0.000000 4 O 1.198087 2.257887 2.329091 0.000000 5 H 1.097373 2.003375 2.807652 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 0.421593 0.000000 2 8 0 -1.028634 -0.445371 0.000000 3 1 0 -0.656800 -1.343547 -0.000000 4 8 0 1.158406 0.115799 -0.000000 5 1 0 -0.381374 1.450563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.8034740 12.0586609 10.4405010 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 70.2127922286 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= 9.93D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385401/Gau-588302.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000055 Ang= -0.01 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) = -189.831900399 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000484256 0.000000000 -0.000204045 2 8 0.000090723 0.000000000 0.000016407 3 1 -0.000215663 -0.000000000 -0.000173331 4 8 -0.000310325 -0.000000000 0.000221609 5 1 -0.000048990 -0.000000000 0.000139360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484256 RMS 0.000187692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379314 RMS 0.000166247 Search for a local minimum. Step number 5 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 4 5 DE= -3.04D-05 DEPred=-3.05D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.9662D-01 3.8715D-02 Trust test= 9.96D-01 RLast= 1.29D-02 DXMaxT set to 5.33D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37433 R2 0.06516 0.86919 R3 0.01244 0.01969 0.34476 R4 0.02280 0.01353 0.01068 0.43690 A1 0.01282 0.03061 -0.00693 -0.01759 0.25914 A2 0.00062 -0.04084 0.00947 0.02870 -0.02541 A3 -0.01598 -0.02166 -0.00620 0.00408 -0.01775 A4 0.02570 0.00571 0.00977 0.03718 -0.01570 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 0.19104 A3 0.01912 0.15796 A4 0.02808 0.01432 0.18768 D1 0.00000 0.00000 0.00000 0.00369 D2 0.00000 -0.00000 0.00000 -0.00000 0.00369 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03345 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02529 0.15121 0.17095 0.26337 Eigenvalues --- 0.34176 0.36564 0.45781 0.88360 RFO step: Lambda=-6.68335240D-07 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.01595. Iteration 1 RMS(Cart)= 0.00054953 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.36D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54217 -0.00014 -0.00000 -0.00021 -0.00021 2.54195 R2 2.26406 -0.00038 0.00006 -0.00050 -0.00044 2.26362 R3 2.07373 -0.00001 -0.00001 0.00007 0.00006 2.07380 R4 1.83700 -0.00027 -0.00004 -0.00044 -0.00048 1.83652 A1 2.18319 0.00004 0.00013 -0.00004 0.00010 2.18328 A2 1.91617 -0.00017 -0.00009 -0.00089 -0.00098 1.91520 A3 2.18383 0.00013 -0.00004 0.00092 0.00088 2.18471 A4 1.87861 -0.00014 -0.00010 -0.00042 -0.00051 1.87809 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-3.423277D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3453 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.1981 -DE/DX = -0.0004 ! ! R3 R(1,5) 1.0974 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9721 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 125.0873 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.7886 -DE/DX = -0.0002 ! ! A3 A(4,1,5) 125.124 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.6362 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -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 0.076047 -0.000000 0.068798 2 8 0 -0.050473 -0.000000 1.408091 3 1 0 0.844133 -0.000000 1.788434 4 8 0 1.116840 0.000000 -0.524637 5 1 0 -0.917006 -0.000000 -0.398185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345256 0.000000 3 H 1.883375 0.972101 0.000000 4 O 1.198087 2.257887 2.329091 0.000000 5 H 1.097373 2.003375 2.807652 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 0.421593 0.000000 2 8 0 -1.028634 -0.445371 0.000000 3 1 0 -0.656800 -1.343547 -0.000000 4 8 0 1.158406 0.115799 -0.000000 5 1 0 -0.381374 1.450563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.8034740 12.0586609 10.4405010 ********************************************************************** 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 -- -19.19523 -19.13891 -10.32202 -1.13264 -1.04744 Alpha occ. eigenvalues -- -0.68225 -0.53751 -0.50737 -0.46673 -0.42548 Alpha occ. eigenvalues -- -0.35017 -0.30908 Alpha virt. eigenvalues -- -0.02435 -0.00128 0.02054 0.04899 0.05761 Alpha virt. eigenvalues -- 0.10822 0.14181 0.16254 0.18404 0.18469 Alpha virt. eigenvalues -- 0.22368 0.22676 0.25220 0.25567 0.28033 Alpha virt. eigenvalues -- 0.30549 0.40463 0.48008 0.49652 0.49879 Alpha virt. eigenvalues -- 0.60454 0.63519 0.65617 0.77984 0.79233 Alpha virt. eigenvalues -- 0.83054 0.94303 1.00257 1.03343 1.03782 Alpha virt. eigenvalues -- 1.07834 1.08275 1.21450 1.24166 1.28087 Alpha virt. eigenvalues -- 1.41969 1.45827 1.47147 1.51953 1.64666 Alpha virt. eigenvalues -- 1.70119 1.73453 1.88705 1.94344 1.95027 Alpha virt. eigenvalues -- 2.13408 2.14871 2.19513 2.37258 2.45668 Alpha virt. eigenvalues -- 2.59200 2.68742 2.74240 2.75186 2.95110 Alpha virt. eigenvalues -- 3.19747 3.29395 3.30044 3.31823 3.43547 Alpha virt. eigenvalues -- 3.73782 3.90319 4.91485 4.99892 5.06033 Alpha virt. eigenvalues -- 5.35448 5.70371 6.05588 6.72235 6.77004 Alpha virt. eigenvalues -- 6.81574 6.91458 6.93402 7.01298 7.08221 Alpha virt. eigenvalues -- 7.17069 7.23667 7.28958 24.05176 49.85636 Alpha virt. eigenvalues -- 49.91848 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.493839 0.277156 -0.013534 0.445821 0.443736 2 O 0.277156 7.963046 0.255419 -0.066708 -0.087971 3 H -0.013534 0.255419 0.433459 0.024329 0.010959 4 O 0.445821 -0.066708 0.024329 8.054327 -0.044429 5 H 0.443736 -0.087971 0.010959 -0.044429 0.565773 Mulliken charges: 1 1 C 0.352981 2 O -0.340942 3 H 0.289368 4 O -0.413339 5 H 0.111932 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464913 2 O -0.051574 4 O -0.413339 Electronic spatial extent (au): = 133.5305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4932 Y= -0.3038 Z= -0.0000 Tot= 1.5238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4351 YY= -12.8957 ZZ= -17.2440 XY= -0.0812 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9102 YY= 4.6293 ZZ= 0.2809 XY= -0.0812 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2433 YYY= -4.7727 ZZZ= 0.0000 XYY= -3.2308 XXY= -0.8370 XXZ= -0.0000 XZZ= 0.1988 YZZ= -0.4426 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.1561 YYYY= -30.6793 ZZZZ= -15.2289 XXXY= -11.5350 XXXZ= 0.0000 YYYX= -7.3572 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -22.8126 XXZZ= -19.7349 YYZZ= -9.6357 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -3.4793 N-N= 7.021279222858D+01 E-N=-5.875173689749D+02 KE= 1.892202341388D+02 Symmetry A' KE= 1.808586656781D+02 Symmetry A" KE= 8.361568460707D+00 B after Tr= -0.040628 0.000000 -0.005448 Rot= 0.999733 0.000000 -0.023115 0.000000 Ang= -2.65 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=1.34525601 B2=0.9721009 B3=1.19808749 B4=1.09737289 A1=107.63622264 A2=125.0873234 A3=109.78863573 D1=0. D2=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\03-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH2O2\\0,1\C,0.0760473534,0., 0.0687975836\O,-0.0504731183,0.,1.4080907962\H,0.8441326956,0.,1.78843 35436\O,1.1168400714,0.,-0.5246366085\H,-0.9170056284,0.,-0.3981853149 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-189.8319004\RMSD=5.408e-09\R MSF=1.877e-04\Dipole=-0.3354252,0.,0.4968875\Quadrupole=-0.1086777,0.2 088628,-0.1001851,0.,3.5466922,0.\PG=CS [SG(C1H2O2)]\\@ The archive entry for this job was punched. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 2 minutes 22.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 21:16:02 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-1704971/385401/Gau-588302.chk" ----- CH2O2 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0760473534,0.,0.0687975836 O,0,-0.0504731183,0.,1.4080907962 H,0,0.8441326956,0.,1.7884335436 O,0,1.1168400714,0.,-0.5246366085 H,0,-0.9170056284,0.,-0.3981853149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3453 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1981 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9721 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.0873 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.7886 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.124 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.6362 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 180.0 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 0.076047 -0.000000 0.068798 2 8 0 -0.050473 -0.000000 1.408091 3 1 0 0.844133 -0.000000 1.788434 4 8 0 1.116840 0.000000 -0.524637 5 1 0 -0.917006 -0.000000 -0.398185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345256 0.000000 3 H 1.883375 0.972101 0.000000 4 O 1.198087 2.257887 2.329091 0.000000 5 H 1.097373 2.003375 2.807652 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 0.421593 -0.000000 2 8 0 -1.028634 -0.445371 0.000000 3 1 0 -0.656800 -1.343547 0.000000 4 8 0 1.158406 0.115799 -0.000000 5 1 0 -0.381374 1.450563 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.8034740 12.0586609 10.4405010 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 70.2127922286 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= 9.93D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385401/Gau-588302.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) = -189.831900399 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 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= 2.26D+01 3.50D+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= 1.14D+01 7.97D-01. 15 vectors produced by pass 2 Test12= 5.40D-15 5.56D-09 XBig12= 7.93D-02 7.47D-02. 15 vectors produced by pass 3 Test12= 5.40D-15 5.56D-09 XBig12= 3.18D-04 3.86D-03. 15 vectors produced by pass 4 Test12= 5.40D-15 5.56D-09 XBig12= 8.16D-07 2.27D-04. 13 vectors produced by pass 5 Test12= 5.40D-15 5.56D-09 XBig12= 1.42D-09 9.17D-06. 4 vectors produced by pass 6 Test12= 5.40D-15 5.56D-09 XBig12= 2.10D-12 3.68D-07. 1 vectors produced by pass 7 Test12= 5.40D-15 5.56D-09 XBig12= 2.60D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 93 with 15 vectors. Isotropic polarizability for W= 0.000000 20.99 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 -- -19.19523 -19.13891 -10.32202 -1.13264 -1.04744 Alpha occ. eigenvalues -- -0.68225 -0.53751 -0.50737 -0.46673 -0.42548 Alpha occ. eigenvalues -- -0.35017 -0.30908 Alpha virt. eigenvalues -- -0.02435 -0.00128 0.02054 0.04899 0.05761 Alpha virt. eigenvalues -- 0.10822 0.14181 0.16254 0.18404 0.18469 Alpha virt. eigenvalues -- 0.22368 0.22676 0.25220 0.25567 0.28033 Alpha virt. eigenvalues -- 0.30549 0.40463 0.48008 0.49652 0.49879 Alpha virt. eigenvalues -- 0.60454 0.63519 0.65617 0.77984 0.79233 Alpha virt. eigenvalues -- 0.83054 0.94303 1.00257 1.03343 1.03782 Alpha virt. eigenvalues -- 1.07834 1.08275 1.21450 1.24166 1.28087 Alpha virt. eigenvalues -- 1.41969 1.45827 1.47147 1.51953 1.64666 Alpha virt. eigenvalues -- 1.70119 1.73453 1.88705 1.94344 1.95027 Alpha virt. eigenvalues -- 2.13408 2.14871 2.19513 2.37258 2.45668 Alpha virt. eigenvalues -- 2.59200 2.68742 2.74240 2.75186 2.95110 Alpha virt. eigenvalues -- 3.19747 3.29395 3.30044 3.31823 3.43547 Alpha virt. eigenvalues -- 3.73782 3.90319 4.91485 4.99892 5.06033 Alpha virt. eigenvalues -- 5.35448 5.70371 6.05588 6.72235 6.77004 Alpha virt. eigenvalues -- 6.81574 6.91458 6.93402 7.01298 7.08221 Alpha virt. eigenvalues -- 7.17069 7.23667 7.28958 24.05176 49.85636 Alpha virt. eigenvalues -- 49.91848 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.493839 0.277156 -0.013534 0.445821 0.443736 2 O 0.277156 7.963046 0.255419 -0.066708 -0.087971 3 H -0.013534 0.255419 0.433459 0.024329 0.010959 4 O 0.445821 -0.066708 0.024329 8.054327 -0.044429 5 H 0.443736 -0.087971 0.010959 -0.044429 0.565773 Mulliken charges: 1 1 C 0.352981 2 O -0.340942 3 H 0.289368 4 O -0.413339 5 H 0.111932 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464913 2 O -0.051574 4 O -0.413339 APT charges: 1 1 C 1.094933 2 O -0.685852 3 H 0.290191 4 O -0.714406 5 H 0.015133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.110066 2 O -0.395661 4 O -0.714406 Electronic spatial extent (au): = 133.5305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4932 Y= -0.3038 Z= 0.0000 Tot= 1.5238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4351 YY= -12.8957 ZZ= -17.2440 XY= -0.0812 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9102 YY= 4.6293 ZZ= 0.2809 XY= -0.0812 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2433 YYY= -4.7727 ZZZ= 0.0000 XYY= -3.2308 XXY= -0.8370 XXZ= 0.0000 XZZ= 0.1988 YZZ= -0.4426 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.1561 YYYY= -30.6793 ZZZZ= -15.2289 XXXY= -11.5350 XXXZ= 0.0000 YYYX= -7.3572 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.8126 XXZZ= -19.7349 YYZZ= -9.6357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4793 N-N= 7.021279222858D+01 E-N=-5.875173693786D+02 KE= 1.892202343524D+02 Symmetry A' KE= 1.808586659074D+02 Symmetry A" KE= 8.361568444951D+00 Exact polarizability: 26.431 0.645 22.445 -0.000 -0.000 14.098 Approx polarizability: 40.460 0.138 28.816 -0.000 -0.000 18.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0009 0.0011 11.9954 16.5508 32.7360 Low frequencies --- 629.8109 678.3445 1049.5208 Diagonal vibrational polarizability: 6.7972892 5.3852789 8.6884121 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 -- 629.8108 678.3421 1049.5207 Red. masses -- 3.4972 1.2534 1.5818 Frc consts -- 0.8173 0.3398 1.0266 IR Inten -- 41.8887 147.5869 2.3318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.21 -0.00 0.00 -0.00 0.09 -0.00 -0.00 -0.21 2 8 0.22 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.04 3 1 0.84 0.24 -0.00 0.00 -0.00 0.97 -0.00 -0.00 0.13 4 8 -0.21 -0.18 0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.06 5 1 0.01 0.25 -0.00 -0.00 -0.00 0.20 -0.00 -0.00 0.97 4 5 6 A' A' A' Frequencies -- 1121.8689 1303.7748 1400.0862 Red. masses -- 3.6087 1.6819 1.1367 Frc consts -- 2.6760 1.6844 1.3128 IR Inten -- 270.8487 7.2740 2.4719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.24 0.00 -0.08 -0.20 -0.00 -0.01 -0.02 -0.00 2 8 0.27 0.19 -0.00 -0.04 0.08 -0.00 0.03 -0.03 -0.00 3 1 -0.70 -0.19 -0.00 0.82 0.40 0.00 -0.27 -0.14 0.00 4 8 -0.11 0.03 -0.00 0.03 0.05 0.00 -0.07 0.04 -0.00 5 1 -0.41 -0.34 -0.00 0.32 -0.07 0.00 0.90 0.30 0.00 7 8 9 A' A' A' Frequencies -- 1808.5164 3050.5809 3726.2556 Red. masses -- 8.0822 1.0917 1.0638 Frc consts -- 15.5749 5.9860 8.7027 IR Inten -- 384.5113 38.9618 63.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.61 -0.14 0.00 0.03 -0.08 0.00 0.00 -0.00 -0.00 2 8 -0.06 0.01 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.00 3 1 0.36 0.17 -0.00 0.02 -0.01 -0.00 -0.36 0.93 0.00 4 8 -0.41 0.11 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.18 -0.49 -0.00 -0.33 0.94 -0.00 -0.01 0.02 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 -- 23.196152 149.663484 172.859636 X 0.957237 -0.289303 0.000000 Y 0.289303 0.957237 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.73398 0.57872 0.50107 Rotational constants (GHZ): 77.80347 12.05866 10.44050 Zero-point vibrational energy 88336.8 (Joules/Mol) 21.11300 (Kcal/Mol) Vibrational temperatures: 906.16 975.98 1510.03 1614.12 1875.84 (Kelvin) 2014.41 2602.05 4389.11 5361.25 Zero-point correction= 0.033646 (Hartree/Particle) Thermal correction to Energy= 0.036817 Thermal correction to Enthalpy= 0.037761 Thermal correction to Gibbs Free Energy= 0.009566 Sum of electronic and zero-point Energies= -189.798255 Sum of electronic and thermal Energies= -189.795083 Sum of electronic and thermal Enthalpies= -189.794139 Sum of electronic and thermal Free Energies= -189.822334 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.103 8.667 59.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 21.023 Vibrational 21.326 2.705 0.915 Q Log10(Q) Ln(Q) Total Bot 0.397956D-04 -4.400165 -10.131754 Total V=0 0.119061D+12 11.075771 25.502904 Vib (Bot) 0.370006D-15 -15.431791 -35.533012 Vib (V=0) 0.110699D+01 0.044144 0.101646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122650D+08 7.088668 16.322262 Rotational 0.876917D+04 3.942958 9.078997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484243 0.000000000 -0.000203970 2 8 0.000090769 0.000000000 0.000016387 3 1 -0.000215706 -0.000000000 -0.000173356 4 8 -0.000310306 -0.000000000 0.000221592 5 1 -0.000049000 -0.000000000 0.000139346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484243 RMS 0.000187687 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379288 RMS 0.000166252 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 0.39566 R2 0.09170 0.87233 R3 0.01472 0.02537 0.32934 R4 0.01277 -0.00532 -0.00125 0.49978 A1 0.01428 0.03506 -0.01384 -0.01143 0.18072 A2 0.02145 -0.04377 0.01215 0.00870 -0.09342 A3 -0.03573 0.00871 0.00169 0.00273 -0.08731 A4 0.03374 0.00394 0.00353 0.02799 -0.03138 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 0.12121 A3 -0.02780 0.11511 A4 0.02671 0.00467 0.17256 D1 0.00000 0.00000 -0.00000 0.01711 D2 0.00000 0.00000 0.00000 0.00393 0.01690 D3 0.00000 0.00000 0.00000 -0.01517 0.01492 D3 D3 0.03462 ITU= 0 Eigenvalues --- 0.02093 0.04770 0.13255 0.15465 0.27314 Eigenvalues --- 0.33317 0.39225 0.50582 0.89514 Angle between quadratic step and forces= 40.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057171 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54217 -0.00014 0.00000 -0.00004 -0.00004 2.54213 R2 2.26406 -0.00038 0.00000 -0.00050 -0.00050 2.26355 R3 2.07373 -0.00001 0.00000 0.00004 0.00004 2.07377 R4 1.83700 -0.00027 0.00000 -0.00049 -0.00049 1.83651 A1 2.18319 0.00004 0.00000 0.00012 0.00012 2.18331 A2 1.91617 -0.00017 0.00000 -0.00113 -0.00113 1.91504 A3 2.18383 0.00013 0.00000 0.00101 0.00101 2.18484 A4 1.87861 -0.00014 0.00000 -0.00053 -0.00053 1.87808 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-3.674436D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3453 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.1981 -DE/DX = -0.0004 ! ! R3 R(1,5) 1.0974 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9721 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 125.0873 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.7886 -DE/DX = -0.0002 ! ! A3 A(4,1,5) 125.124 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.6362 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -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 0.599506D+00 0.152379D+01 0.508283D+01 x -0.335425D+00 -0.852566D+00 -0.284385D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.496888D+00 0.126296D+01 0.421279D+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 0.209912D+02 0.311057D+01 0.346098D+01 aniso 0.109577D+02 0.162376D+01 0.180667D+01 xx 0.238294D+02 0.353116D+01 0.392894D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.140981D+02 0.208912D+01 0.232446D+01 zx -0.200434D+01 -0.297013D+00 -0.330471D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.250460D+02 0.371143D+01 0.412953D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.19184999 -0.00000000 0.02734952 8 1.40972918 0.00000000 2.25880092 1 3.21305266 0.00000000 1.90864400 8 1.19455965 0.00000000 -2.00255896 1 -1.85727246 -0.00000000 0.34589429 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.599506D+00 0.152379D+01 0.508283D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.599506D+00 0.152379D+01 0.508283D+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 0.209912D+02 0.311057D+01 0.346098D+01 aniso 0.109577D+02 0.162376D+01 0.180667D+01 xx 0.223513D+02 0.331212D+01 0.368523D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.140981D+02 0.208912D+01 0.232446D+01 zx -0.185292D+00 -0.274575D-01 -0.305505D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.265241D+02 0.393047D+01 0.437324D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\03-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH2O2\\0,1\C,0.0760473534,0.,0.0687975836\O,-0.0504731183 ,0.,1.4080907962\H,0.8441326956,0.,1.7884335436\O,1.1168400714,0.,-0.5 246366085\H,-0.9170056284,0.,-0.3981853149\\Version=ES64L-G16RevC.01\S tate=1-A'\HF=-189.8319004\RMSD=1.530e-09\RMSF=1.877e-04\ZeroPoint=0.03 36457\Thermal=0.0368173\ETot=-189.7950831\HTot=-189.7941389\GTot=-189. 8223342\Dipole=-0.3354252,0.,0.496888\DipoleDeriv=1.1968395,0.,-0.4420 016,0.,0.275435,0.,-0.4334199,0.,1.8125254,-0.332499,0.,-0.0237517,0., -0.3725274,0.,0.2618322,0.,-1.3525297,0.1880242,0.,0.0110468,0.,0.3480 806,0.,0.0364663,0.,0.3344697,-0.9505347,0.,0.5129248,0.,-0.36445,0.,0 .1799598,0.,-0.8282318,-0.1018299,0.,-0.0582183,0.,0.1134618,0.,-0.044 8384,0.,0.0337664\Polar=23.8294343,0.,14.0980726,-2.004341,0.,25.04599 89\Quadrupole=-0.108678,0.2088629,-0.100185,0.,3.5466925,0.\PG=CS [SG( C1H2O2)]\NImag=0\\0.99911016,0.,0.19028292,-0.11352032,0.,0.65322106,- 0.12770033,0.,-0.02415439,0.54461574,0.,-0.06049077,0.,0.,0.03996962,- 0.00054564,0.,-0.27461665,0.10707979,0.,0.47356274,0.00425086,0.,-0.00 972314,-0.42249971,0.,-0.16766502,0.42017980,0.,0.00522939,0.,0.,-0.01 845846,0.,0.,0.01379530,-0.05722127,0.,-0.02950157,-0.12146716,0.,-0.1 0410955,0.17203289,0.,0.13088313,-0.63208300,0.,0.25057457,0.00354070, 0.,0.06393709,-0.00381249,0.,0.00506673,0.67086821,0.,-0.07178868,0.,0 .,0.02846368,0.,0.,-0.00657621,0.,0.,0.02869820,0.26501470,0.,-0.25007 274,0.07126096,0.,-0.06681547,0.00489582,0.,0.00911040,-0.34171115,0., 0.29340772,-0.24357769,0.,-0.10317672,0.00204360,0.,-0.00280623,0.0018 8154,0.,0.00158881,-0.03851341,0.,0.00053967,0.27816597,0.,-0.06323286 ,0.,0.,0.01051592,0.,0.,0.00600998,0.,0.,0.02120301,0.,0.,0.02550396,- 0.09372747,0.,-0.09903010,-0.03271920,0.,-0.02802107,0.00045945,0.,-0. 00638241,0.02213275,0.,0.01437009,0.10385447,0.,0.11906349\\-0.0004842 4,0.,0.00020397,-0.00009077,0.,-0.00001639,0.00021571,0.,0.00017336,0. 00031031,0.,-0.00022159,0.00004900,0.,-0.00013935\\\@ The archive entry for this job was punched. "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 1 minutes 24.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 21:16:09 2026.