Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385426/Gau-20992.inp" -scrdir="/scratch/webmo-1704971/385426/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20993. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-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; ----------------- CH2O formaldehyde ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.275 B2 1.09 B3 1.09 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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= 20 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 1.275000 3 1 0 0.943968 0.000000 -0.545000 4 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.275000 0.000000 3 H 1.090000 2.050238 0.000000 4 H 1.090000 2.050238 1.887935 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.569375 2 8 0 0.000000 0.000000 0.705625 3 1 0 -0.000000 0.943968 -1.114375 4 1 0 -0.000000 -0.943968 -1.114375 --------------------------------------------------------------------- Rotational constants (GHZ): 281.3764860 35.6028171 31.6039422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.1577484497 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 2.17D-03 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -114.536970675 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15217 -10.28504 -1.03702 -0.65720 -0.50625 Alpha occ. eigenvalues -- -0.45242 -0.39093 -0.28430 Alpha virt. eigenvalues -- -0.08163 0.00717 0.03809 0.04188 0.06387 Alpha virt. eigenvalues -- 0.12518 0.17659 0.18714 0.21940 0.23382 Alpha virt. eigenvalues -- 0.25598 0.30432 0.43128 0.46611 0.50703 Alpha virt. eigenvalues -- 0.55707 0.56578 0.61305 0.76006 0.76764 Alpha virt. eigenvalues -- 0.84937 0.96003 0.97525 1.07028 1.11097 Alpha virt. eigenvalues -- 1.20478 1.43339 1.45547 1.50950 1.59439 Alpha virt. eigenvalues -- 1.64448 1.87023 1.90526 2.05095 2.11419 Alpha virt. eigenvalues -- 2.25166 2.30093 2.45691 2.66639 2.71282 Alpha virt. eigenvalues -- 2.75857 3.08386 3.16447 3.19750 3.26774 Alpha virt. eigenvalues -- 3.42853 3.83629 4.01304 4.97263 5.00153 Alpha virt. eigenvalues -- 5.77288 6.74381 6.79240 6.93606 7.08451 Alpha virt. eigenvalues -- 7.15684 23.91460 49.84015 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.683876 0.390874 0.400232 0.400232 2 O 0.390874 8.065995 -0.054342 -0.054342 3 H 0.400232 -0.054342 0.617026 -0.074615 4 H 0.400232 -0.054342 -0.074615 0.617026 Mulliken charges: 1 1 C 0.124786 2 O -0.348185 3 H 0.111699 4 H 0.111699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.348185 2 O -0.348185 Electronic spatial extent (au): = 62.9683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.7645 Tot= 2.7645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9675 YY= -11.5707 ZZ= -12.1916 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0576 YY= 0.3393 ZZ= -0.2817 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1341 XYY= -0.0000 XXY= 0.0000 XXZ= 0.5501 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1102 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2491 YYYY= -18.1582 ZZZZ= -48.9045 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.2827 XXZZ= -10.0286 YYZZ= -10.6808 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.015774844965D+01 E-N=-3.292650825541D+02 KE= 1.139382535388D+02 Symmetry A1 KE= 1.034828452216D+02 Symmetry A2 KE= 6.693668485335D-35 Symmetry B1 KE= 3.631599937916D+00 Symmetry B2 KE= 6.823808379249D+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 -0.000000000 0.000000000 0.099600148 2 8 0.000000000 0.000000000 -0.091498336 3 1 0.003574434 -0.000000000 -0.004050906 4 1 -0.003574434 -0.000000000 -0.004050906 ------------------------------------------------------------------- Cartesian Forces: Max 0.099600148 RMS 0.039105102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091498336 RMS 0.034708526 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.74643 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.16000 0.16000 0.34813 0.34813 Eigenvalues --- 0.74643 RFO step: Lambda=-1.12443550D-02 EMin= 2.34830123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03590292 RMS(Int)= 0.00005112 Iteration 2 RMS(Cart)= 0.00005415 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.09150 0.00000 -0.12076 -0.12076 2.28864 R2 2.05980 0.00512 0.00000 0.01425 0.01425 2.07405 R3 2.05980 0.00512 0.00000 0.01425 0.01425 2.07405 A1 2.09440 0.00118 0.00000 0.00690 0.00690 2.10130 A2 2.09440 0.00118 0.00000 0.00690 0.00690 2.10130 A3 2.09440 -0.00236 0.00000 -0.01380 -0.01380 2.08059 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.091498 0.000450 NO RMS Force 0.034709 0.000300 NO Maximum Displacement 0.080824 0.001800 NO RMS Displacement 0.035889 0.001200 NO Predicted change in Energy=-5.708058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.021134 2 8 0 -0.000000 0.000000 1.232230 3 1 0 0.946689 -0.000000 -0.534182 4 1 0 -0.946689 0.000000 -0.534182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.211096 0.000000 3 H 1.097541 2.004103 0.000000 4 H 1.097541 2.004103 1.893378 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.536133 2 8 0 0.000000 0.000000 0.674962 3 1 0 0.000000 0.946689 -1.091449 4 1 0 -0.000000 -0.946689 -1.091449 --------------------------------------------------------------------- Rotational constants (GHZ): 279.7611837 38.9307248 34.1750303 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2631779114 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 1.69D-03 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385426/Gau-20993.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) 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=16747088. 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) = -114.543836810 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0036 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 0.000000000 0.000000000 0.024244387 2 8 -0.000000000 0.000000000 -0.012899572 3 1 0.001928381 -0.000000000 -0.005672408 4 1 -0.001928381 -0.000000000 -0.005672408 ------------------------------------------------------------------- Cartesian Forces: Max 0.024244387 RMS 0.008296480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012899572 RMS 0.005994088 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.87D-03 DEPred=-5.71D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7078D-01 Trust test= 1.20D+00 RLast= 1.24D-01 DXMaxT set to 3.71D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.66667 R2 0.03549 0.34594 R3 0.03549 -0.00219 0.34594 A1 0.02169 -0.00059 -0.00059 0.16014 A2 0.02169 -0.00059 -0.00059 0.00014 0.16014 A3 -0.04338 0.00118 0.00118 -0.00027 -0.00027 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 D1 A3 0.16055 D1 0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.15502 0.16000 0.33667 0.34813 Eigenvalues --- 0.67955 RFO step: Lambda=-3.87822731D-04 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.15072. Iteration 1 RMS(Cart)= 0.01324327 RMS(Int)= 0.00022453 Iteration 2 RMS(Cart)= 0.00023810 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.39D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28864 -0.01290 -0.01820 -0.00185 -0.02005 2.26859 R2 2.07405 0.00453 0.00215 0.01227 0.01442 2.08847 R3 2.07405 0.00453 0.00215 0.01227 0.01442 2.08847 A1 2.10130 0.00271 0.00104 0.01751 0.01855 2.11985 A2 2.10130 0.00271 0.00104 0.01751 0.01855 2.11985 A3 2.08059 -0.00542 -0.00208 -0.03502 -0.03710 2.04349 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012900 0.000450 NO RMS Force 0.005994 0.000300 NO Maximum Displacement 0.025279 0.001800 NO RMS Displacement 0.013328 0.001200 NO Predicted change in Energy=-3.901172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.034511 2 8 0 -0.000000 0.000000 1.234995 3 1 0 0.942732 -0.000000 -0.542253 4 1 0 -0.942732 0.000000 -0.542253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.200485 0.000000 3 H 1.105170 2.011804 0.000000 4 H 1.105170 2.011804 1.885463 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.528147 2 8 0 0.000000 0.000000 0.672338 3 1 0 -0.000000 0.942732 -1.104911 4 1 0 -0.000000 -0.942732 -1.104911 --------------------------------------------------------------------- Rotational constants (GHZ): 282.1147755 39.2415943 34.4497095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3936242087 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 1.62D-03 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385426/Gau-20993.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) 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=16747088. 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) = -114.544242567 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0035 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 -0.000000000 0.000000000 0.002593733 2 8 -0.000000000 0.000000000 0.000813662 3 1 0.000313644 -0.000000000 -0.001703698 4 1 -0.000313644 -0.000000000 -0.001703698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593733 RMS 0.001056386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795531 RMS 0.001080589 Search for a local minimum. Step number 3 out of a maximum of 20 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= -4.06D-04 DEPred=-3.90D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 6.2357D-01 1.6108D-01 Trust test= 1.04D+00 RLast= 5.37D-02 DXMaxT set to 3.71D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.86014 R2 0.02835 0.33747 R3 0.02835 -0.01065 0.33747 A1 0.02441 -0.00688 -0.00688 0.15578 A2 0.02441 -0.00688 -0.00688 -0.00422 0.15578 A3 -0.04882 0.01377 0.01377 0.00845 0.00845 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14311 D1 -0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.12609 0.16000 0.32782 0.34813 Eigenvalues --- 0.86771 RFO step: Lambda=-2.44026475D-05 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.19916. Iteration 1 RMS(Cart)= 0.00593617 RMS(Int)= 0.00003131 Iteration 2 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.51D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26859 0.00081 -0.00399 0.00346 -0.00053 2.26805 R2 2.08847 0.00116 0.00287 0.00157 0.00444 2.09291 R3 2.08847 0.00116 0.00287 0.00157 0.00444 2.09291 A1 2.11985 0.00090 0.00369 0.00339 0.00709 2.12694 A2 2.11985 0.00090 0.00369 0.00339 0.00709 2.12694 A3 2.04349 -0.00180 -0.00739 -0.00679 -0.01418 2.02931 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.007606 0.001800 NO RMS Displacement 0.005948 0.001200 NO Predicted change in Energy=-2.444461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.038536 2 8 0 -0.000000 0.000000 1.238739 3 1 0 0.940615 -0.000000 -0.546137 4 1 0 -0.940615 0.000000 -0.546137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.200203 0.000000 3 H 1.107519 2.017557 0.000000 4 H 1.107519 2.017557 1.881230 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.527017 2 8 0 0.000000 0.000000 0.673186 3 1 0 0.000000 0.940615 -1.111690 4 1 0 -0.000000 -0.940615 -1.111690 --------------------------------------------------------------------- Rotational constants (GHZ): 283.3858820 39.1435221 34.3929000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3750285373 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 1.62D-03 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385426/Gau-20993.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -114.544267478 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0035 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 -0.000000000 0.000000000 -0.000038122 2 8 0.000000000 0.000000000 0.000134246 3 1 -0.000053397 -0.000000000 -0.000048062 4 1 0.000053397 -0.000000000 -0.000048062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134246 RMS 0.000049831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134246 RMS 0.000068376 Search for a local minimum. Step number 4 out of a maximum of 20 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 DE= -2.49D-05 DEPred=-2.44D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 6.2357D-01 5.5416D-02 Trust test= 1.02D+00 RLast= 1.85D-02 DXMaxT set to 3.71D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77503 R2 0.02612 0.33977 R3 0.02612 -0.00836 0.33977 A1 0.02022 -0.00661 -0.00661 0.15494 A2 0.02022 -0.00661 -0.00661 -0.00506 0.15494 A3 -0.04043 0.01321 0.01321 0.01012 0.01012 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.13977 D1 -0.00000 0.00235 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.12270 0.16000 0.33185 0.34813 Eigenvalues --- 0.78155 RFO step: Lambda=-4.82921853D-08 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.03891. Iteration 1 RMS(Cart)= 0.00033562 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.65D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26805 0.00013 -0.00002 0.00014 0.00012 2.26818 R2 2.09291 -0.00002 0.00017 -0.00020 -0.00003 2.09288 R3 2.09291 -0.00002 0.00017 -0.00020 -0.00003 2.09288 A1 2.12694 0.00005 0.00028 0.00007 0.00035 2.12729 A2 2.12694 0.00005 0.00028 0.00007 0.00035 2.12729 A3 2.02931 -0.00010 -0.00055 -0.00015 -0.00070 2.02861 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-5.914590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1075 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8645 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8645 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.271 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.038536 2 8 0 0.000000 0.000000 1.238739 3 1 0 0.940615 -0.000000 -0.546137 4 1 0 -0.940615 0.000000 -0.546137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.200203 0.000000 3 H 1.107519 2.017557 0.000000 4 H 1.107519 2.017557 1.881230 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.527017 2 8 0 -0.000000 0.000000 0.673186 3 1 0 0.000000 0.940615 -1.111690 4 1 0 -0.000000 -0.940615 -1.111690 --------------------------------------------------------------------- Rotational constants (GHZ): 283.3858820 39.1435221 34.3929000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14990 -10.27718 -1.07630 -0.64446 -0.50750 Alpha occ. eigenvalues -- -0.46527 -0.41405 -0.28138 Alpha virt. eigenvalues -- -0.06350 0.00801 0.03934 0.04273 0.06503 Alpha virt. eigenvalues -- 0.12830 0.17912 0.18457 0.21962 0.23081 Alpha virt. eigenvalues -- 0.26750 0.31738 0.45096 0.46644 0.50732 Alpha virt. eigenvalues -- 0.56779 0.58350 0.61176 0.78442 0.78718 Alpha virt. eigenvalues -- 0.84181 0.96295 0.96884 1.06341 1.12671 Alpha virt. eigenvalues -- 1.23933 1.42331 1.44514 1.51939 1.60955 Alpha virt. eigenvalues -- 1.66079 1.90750 1.91010 2.07484 2.12551 Alpha virt. eigenvalues -- 2.26614 2.27581 2.47714 2.68694 2.71365 Alpha virt. eigenvalues -- 2.76411 3.11936 3.16631 3.21744 3.30360 Alpha virt. eigenvalues -- 3.47290 3.87490 3.98358 4.98557 5.02462 Alpha virt. eigenvalues -- 5.92105 6.74774 6.79999 6.95352 7.10977 Alpha virt. eigenvalues -- 7.15775 23.99230 49.87162 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.682160 0.395072 0.402156 0.402156 2 O 0.395072 8.040968 -0.063440 -0.063440 3 H 0.402156 -0.063440 0.655290 -0.089359 4 H 0.402156 -0.063440 -0.089359 0.655290 Mulliken charges: 1 1 C 0.118456 2 O -0.309161 3 H 0.095353 4 H 0.095353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309161 2 O -0.309161 Electronic spatial extent (au): = 60.6745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.4336 Tot= 2.4336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7751 YY= -11.7064 ZZ= -12.3382 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1648 YY= 0.2335 ZZ= -0.3983 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.4302 XYY= 0.0000 XXY= -0.0000 XXZ= 0.6587 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5677 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7518 YYYY= -18.9509 ZZZZ= -46.6353 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.2762 XXZZ= -9.5510 YYZZ= -10.6761 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.137502853735D+01 E-N=-3.317920676515D+02 KE= 1.141430929384D+02 Symmetry A1 KE= 1.036735654429D+02 Symmetry A2 KE= 6.823337686416D-35 Symmetry B1 KE= 3.692824491462D+00 Symmetry B2 KE= 6.776703004039D+00 B after Tr= 0.000000 0.000000 0.007223 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.20020295 B2=1.10751923 B3=1.10751923 A1=121.8644855 A2=121.8644855 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H2O1\ESSELMAN\05-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH2O formaldehyde\\0,1\C,0.,0 .,0.0385356078\O,0.,0.,1.2387385622\H,0.9406150542,0.,-0.546137085\H,- 0.9406150542,0.,-0.546137085\\Version=ES64L-G16RevC.01\State=1-A1\HF=- 114.5442675\RMSD=4.818e-09\RMSF=4.983e-05\Dipole=0.,0.,-0.9574489\Quad rupole=0.1736378,0.1225076,-0.2961454,0.,0.,0.\PG=C02V [C2(C1O1),SGV(H 2)]\\@ The archive entry for this job was punched. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 1 minutes 18.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:58:00 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-1704971/385426/Gau-20993.chk" ----------------- CH2O formaldehyde ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0385356078 O,0,0.,0.,1.2387385622 H,0,0.9406150542,0.,-0.546137085 H,0,-0.9406150542,0.,-0.546137085 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1075 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1075 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8645 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8645 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.271 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.038536 2 8 0 -0.000000 0.000000 1.238739 3 1 0 0.940615 -0.000000 -0.546137 4 1 0 -0.940615 0.000000 -0.546137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.200203 0.000000 3 H 1.107519 2.017557 0.000000 4 H 1.107519 2.017557 1.881230 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.527017 2 8 0 0.000000 -0.000000 0.673186 3 1 0 -0.000000 0.940615 -1.111690 4 1 0 -0.000000 -0.940615 -1.111690 --------------------------------------------------------------------- Rotational constants (GHZ): 283.3858820 39.1435221 34.3929000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3750285373 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 1.62D-03 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385426/Gau-20993.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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -114.544267478 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 66 NOA= 8 NOB= 8 NVA= 58 NVB= 58 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=16694810. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.87D-15 8.33D-09 XBig12= 1.81D+01 3.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.87D-15 8.33D-09 XBig12= 7.27D+00 9.22D-01. 12 vectors produced by pass 2 Test12= 3.87D-15 8.33D-09 XBig12= 5.70D-02 6.62D-02. 12 vectors produced by pass 3 Test12= 3.87D-15 8.33D-09 XBig12= 1.98D-04 3.33D-03. 12 vectors produced by pass 4 Test12= 3.87D-15 8.33D-09 XBig12= 7.07D-07 2.42D-04. 9 vectors produced by pass 5 Test12= 3.87D-15 8.33D-09 XBig12= 9.13D-10 9.33D-06. 3 vectors produced by pass 6 Test12= 3.87D-15 8.33D-09 XBig12= 7.63D-13 3.48D-07. 1 vectors produced by pass 7 Test12= 3.87D-15 8.33D-09 XBig12= 5.91D-16 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 73 with 12 vectors. Isotropic polarizability for W= 0.000000 16.09 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14990 -10.27718 -1.07630 -0.64446 -0.50750 Alpha occ. eigenvalues -- -0.46527 -0.41405 -0.28138 Alpha virt. eigenvalues -- -0.06350 0.00801 0.03934 0.04273 0.06503 Alpha virt. eigenvalues -- 0.12830 0.17912 0.18457 0.21962 0.23081 Alpha virt. eigenvalues -- 0.26750 0.31738 0.45096 0.46644 0.50732 Alpha virt. eigenvalues -- 0.56779 0.58350 0.61176 0.78442 0.78718 Alpha virt. eigenvalues -- 0.84181 0.96295 0.96884 1.06341 1.12671 Alpha virt. eigenvalues -- 1.23933 1.42332 1.44514 1.51939 1.60955 Alpha virt. eigenvalues -- 1.66079 1.90750 1.91010 2.07484 2.12551 Alpha virt. eigenvalues -- 2.26614 2.27581 2.47714 2.68694 2.71365 Alpha virt. eigenvalues -- 2.76411 3.11936 3.16631 3.21744 3.30360 Alpha virt. eigenvalues -- 3.47290 3.87490 3.98358 4.98557 5.02462 Alpha virt. eigenvalues -- 5.92105 6.74774 6.79999 6.95352 7.10977 Alpha virt. eigenvalues -- 7.15775 23.99230 49.87162 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.682160 0.395072 0.402156 0.402156 2 O 0.395072 8.040968 -0.063440 -0.063440 3 H 0.402156 -0.063440 0.655290 -0.089359 4 H 0.402156 -0.063440 -0.089359 0.655290 Mulliken charges: 1 1 C 0.118455 2 O -0.309160 3 H 0.095353 4 H 0.095353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309160 2 O -0.309160 APT charges: 1 1 C 0.682033 2 O -0.583893 3 H -0.049070 4 H -0.049070 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.583893 2 O -0.583893 Electronic spatial extent (au): = 60.6745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.4336 Tot= 2.4336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7751 YY= -11.7064 ZZ= -12.3382 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1648 YY= 0.2335 ZZ= -0.3983 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.4302 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6587 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5677 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7518 YYYY= -18.9509 ZZZZ= -46.6353 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.2762 XXZZ= -9.5510 YYZZ= -10.6761 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.137502853735D+01 E-N=-3.317920656043D+02 KE= 1.141430919997D+02 Symmetry A1 KE= 1.036735651454D+02 Symmetry A2 KE= 3.739770177596D-35 Symmetry B1 KE= 3.692824140377D+00 Symmetry B2 KE= 6.776702713945D+00 Exact polarizability: 10.421 0.000 16.420 0.000 0.000 21.432 Approx polarizability: 13.915 0.000 19.826 0.000 0.000 32.688 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 --- -15.2038 -10.2202 -0.0010 -0.0002 0.0003 28.9330 Low frequencies --- 1194.4162 1262.2484 1529.1003 Diagonal vibrational polarizability: 0.1061864 0.5495051 1.3221332 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 B1 B2 A1 Frequencies -- 1194.4162 1262.2484 1529.1003 Red. masses -- 1.3671 1.3425 1.1072 Frc consts -- 1.1491 1.2602 1.5253 IR Inten -- 5.6292 10.9352 10.8757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 -0.00 -0.00 -0.15 0.00 0.00 -0.00 0.01 2 8 0.04 -0.00 -0.00 0.00 0.08 0.00 -0.00 0.00 -0.08 3 1 0.70 -0.00 -0.00 0.00 0.25 0.65 0.00 0.35 0.61 4 1 0.70 0.00 0.00 0.00 0.25 -0.65 -0.00 -0.35 0.61 4 5 6 A1 A1 B2 Frequencies -- 1812.2332 2882.1751 2940.9288 Red. masses -- 7.4483 1.0421 1.1216 Frc consts -- 14.4124 5.1004 5.7157 IR Inten -- 117.9602 71.1110 117.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.59 -0.00 -0.00 0.06 0.00 -0.10 -0.00 2 8 -0.00 0.00 -0.42 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.43 -0.22 0.00 0.61 -0.35 -0.00 0.60 -0.37 4 1 -0.00 0.43 -0.22 0.00 -0.61 -0.35 -0.00 0.60 0.37 ------------------- - 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 1 and mass 1.00783 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.368494 46.105744 52.474238 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.60038 1.87859 1.65060 Rotational constants (GHZ): 283.38588 39.14352 34.39290 Zero-point vibrational energy 69509.6 (Joules/Mol) 16.61320 (Kcal/Mol) Vibrational temperatures: 1718.50 1816.09 2200.03 2607.40 4146.81 (Kelvin) 4231.34 Zero-point correction= 0.026475 (Hartree/Particle) Thermal correction to Energy= 0.029343 Thermal correction to Enthalpy= 0.030287 Thermal correction to Gibbs Free Energy= 0.005474 Sum of electronic and zero-point Energies= -114.517793 Sum of electronic and thermal Energies= -114.514924 Sum of electronic and thermal Enthalpies= -114.513980 Sum of electronic and thermal Free Energies= -114.538794 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.413 6.430 52.224 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 16.006 Vibrational 16.636 0.469 0.088 Q Log10(Q) Ln(Q) Total Bot 0.303515D-02 -2.517820 -5.797496 Total V=0 0.456814D+10 9.659740 22.242373 Vib (Bot) 0.668544D-12 -12.174870 -28.033674 Vib (V=0) 0.100621D+01 0.002690 0.006194 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646197D+07 6.810365 15.681445 Rotational 0.702562D+03 2.846685 6.554733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000038055 2 8 0.000000000 0.000000000 0.000134218 3 1 -0.000053382 -0.000000000 -0.000048082 4 1 0.000053382 -0.000000000 -0.000048082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134218 RMS 0.000049821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134218 RMS 0.000068369 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 A1 A2 R1 0.87398 R2 0.03873 0.30111 R3 0.03873 0.00618 0.30111 A1 0.01861 0.00198 -0.01037 0.11472 A2 0.01861 -0.01037 0.00198 -0.07244 0.11472 A3 -0.03723 0.00839 0.00839 -0.04228 -0.04228 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 D1 A3 0.08455 D1 0.00000 0.06840 ITU= 0 Eigenvalues --- 0.06840 0.12231 0.18576 0.29633 0.30400 Eigenvalues --- 0.88179 Angle between quadratic step and forces= 41.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034669 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26805 0.00013 0.00000 0.00011 0.00011 2.26817 R2 2.09291 -0.00002 0.00000 -0.00005 -0.00005 2.09286 R3 2.09291 -0.00002 0.00000 -0.00005 -0.00005 2.09286 A1 2.12694 0.00005 0.00000 0.00036 0.00036 2.12730 A2 2.12694 0.00005 0.00000 0.00036 0.00036 2.12730 A3 2.02931 -0.00010 0.00000 -0.00072 -0.00072 2.02859 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-6.049167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1075 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8645 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8645 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.271 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 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 0.957448D+00 0.243359D+01 0.811758D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.957448D+00 -0.243359D+01 -0.811758D+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 0.160909D+02 0.238443D+01 0.265303D+01 aniso 0.954787D+01 0.141485D+01 0.157423D+01 xx 0.164197D+02 0.243316D+01 0.270725D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104214D+02 0.154429D+01 0.171826D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.214316D+02 0.317584D+01 0.353360D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.07282174 8 -0.00000000 0.00000000 -2.34087662 1 1.77750484 0.00000000 1.03204952 1 -1.77750484 -0.00000000 1.03204952 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.957448D+00 0.243359D+01 0.811758D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.957448D+00 0.243359D+01 0.811758D+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 0.160909D+02 0.238443D+01 0.265303D+01 aniso 0.954787D+01 0.141485D+01 0.157423D+01 xx 0.164197D+02 0.243316D+01 0.270725D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104214D+02 0.154429D+01 0.171826D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.214316D+02 0.317584D+01 0.353360D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H2O1\ESSELMAN\05-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH2O formaldehyde\\0,1\C,0.,0.,0.0385356078\O,0.,0.,1.238 7385622\H,0.9406150542,0.,-0.546137085\H,-0.9406150542,0.,-0.546137085 \\Version=ES64L-G16RevC.01\State=1-A1\HF=-114.5442675\RMSD=2.281e-09\R MSF=4.982e-05\ZeroPoint=0.0264748\Thermal=0.0293432\ETot=-114.5149242\ HTot=-114.5139801\GTot=-114.5387936\Dipole=0.,0.,-0.9574482\DipoleDeri v=0.8102471,0.,0.,0.,0.147217,0.,0.,0.,1.0886352,-0.4506213,0.,0.,0.,- 0.3320911,0.,0.,0.,-0.9689655,-0.1798129,0.,0.1429182,0.,0.092437,0.,0 .0936,0.,-0.0598348,-0.1798129,0.,-0.1429182,0.,0.092437,0.,-0.0936,0. ,-0.0598348\Polar=16.4197499,0.,10.4214052,0.,0.,21.4316149\Quadrupole =0.1736378,0.1225076,-0.2961454,0.,0.,0.\PG=C02V [C2(C1O1),SGV(H2)]\NI mag=0\\0.57612146,0.,0.17174836,0.,0.,0.97664618,-0.10508612,0.,0.,0.0 7270639,0.,-0.05624741,0.,0.,0.01838552,0.,0.,-0.78775704,0.,0.,0.8739 7554,-0.23551767,0.,0.07470823,0.01618987,0.,0.01880996,0.23796944,0., -0.05775047,0.,0.,0.01893095,0.,0.,0.01942573,0.07933833,0.,-0.0944445 7,0.03635959,0.,-0.04310925,-0.10460805,0.,0.12794698,-0.23551767,0.,- 0.07470823,0.01618987,0.,-0.01880996,-0.01864163,0.,-0.01108986,0.2379 6944,0.,-0.05775047,0.,0.,0.01893095,0.,0.,0.01939380,0.,0.,0.01942573 ,-0.07933833,0.,-0.09444457,-0.03635959,0.,-0.04310925,0.01108986,0.,0 .00960684,0.10460805,0.,0.12794698\\0.,0.,0.00003805,0.,0.,-0.00013422 ,0.00005338,0.,0.00004808,-0.00005338,0.,0.00004808\\\@ The archive entry for this job was punched. UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:58:04 2026.