Entering Gaussian System, Link 0=g16 Input=CH4_freq.gjf Output=CH4_freq.log Initial command: /apps/gaussian/g16-c02-avx2/g16/l1.exe "/rds/general/user/jbettenc/home/teaching/Gau-559162.inp" -scrdir="/rds/general/user/jbettenc/home/teaching/" Entering Link 1 = /apps/gaussian/g16-c02-avx2/g16/l1.exe PID= 559163. Copyright (c) 1988-2021, 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. 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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.02, 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.02 7-Dec-2021 7-Sep-2025 ****************************************** %chk=CH4_freq.chk --------------- # freq hf/3-21g --------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0.62521 0.62521 0.62521 H -0.62521 -0.62521 0.62521 H -0.62521 0.62521 -0.62521 H 0.62521 -0.62521 -0.62521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.625213 0.625213 0.625213 3 1 0 -0.625213 -0.625213 0.625213 4 1 0 -0.625213 0.625213 -0.625213 5 1 0 0.625213 -0.625213 -0.625213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082901 0.000000 3 H 1.082901 1.768369 0.000000 4 H 1.082901 1.768369 1.768369 0.000000 5 H 1.082901 1.768369 1.768369 1.768369 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.625213 0.625213 0.625213 3 1 0 -0.625213 -0.625213 0.625213 4 1 0 -0.625213 0.625213 -0.625213 5 1 0 0.625213 -0.625213 -0.625213 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3563159 160.3563159 160.3563159 Standard basis: 3-21G (6D, 7F) There are 5 symmetry adapted cartesian basis functions of A symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 4 symmetry adapted cartesian basis functions of B3 symmetry. There are 5 symmetry adapted basis functions of A symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. There are 4 symmetry adapted basis functions of B3 symmetry. 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5234694529 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 3.30D-02 NBF= 5 4 4 4 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 5 4 4 4 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=817624. 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(RHF) = -39.9768775602 A.U. after 8 cycles NFock= 8 Conv=0.28D-09 -V/T= 2.0022 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=818299. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.00D-15 3.33D-08 XBig12= 2.37D+00 9.12D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.00D-15 3.33D-08 XBig12= 2.49D-02 8.40D-02. 3 vectors produced by pass 2 Test12= 2.00D-15 3.33D-08 XBig12= 9.84D-05 5.63D-03. 3 vectors produced by pass 3 Test12= 2.00D-15 3.33D-08 XBig12= 1.88D-07 2.45D-04. 3 vectors produced by pass 4 Test12= 2.00D-15 3.33D-08 XBig12= 1.85D-09 2.20D-05. 3 vectors produced by pass 5 Test12= 2.00D-15 3.33D-08 XBig12= 1.24D-11 2.23D-06. 3 vectors produced by pass 6 Test12= 2.00D-15 3.33D-08 XBig12= 2.15D-14 8.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 21 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 153 ScalPx= 1.14D+00 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=818415. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. Will reuse 3 saved solutions. 6 vectors produced by pass 0 Test12= 6.67D-16 1.11D-08 XBig12= 3.15D-02 8.76D-02. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.67D-16 1.11D-08 XBig12= 5.77D-04 1.14D-02. 6 vectors produced by pass 2 Test12= 6.67D-16 1.11D-08 XBig12= 1.92D-06 8.72D-04. 6 vectors produced by pass 3 Test12= 6.67D-16 1.11D-08 XBig12= 6.87D-09 4.81D-05. 6 vectors produced by pass 4 Test12= 6.67D-16 1.11D-08 XBig12= 3.38D-11 3.45D-06. 6 vectors produced by pass 5 Test12= 6.67D-16 1.11D-08 XBig12= 2.65D-13 2.69D-07. 3 vectors produced by pass 6 Test12= 6.67D-16 1.11D-08 XBig12= 9.31D-16 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 11.45 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.14446 -0.94588 -0.54484 -0.54484 -0.54484 Alpha virt. eigenvalues -- 0.29668 0.35257 0.35257 0.35257 0.92309 Alpha virt. eigenvalues -- 0.92309 0.92309 1.33329 1.35898 1.35898 Alpha virt. eigenvalues -- 1.35898 1.95586 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.310653 0.370831 0.370831 0.370831 0.370831 2 H 0.370831 0.507841 -0.025722 -0.025722 -0.025722 3 H 0.370831 -0.025722 0.507841 -0.025722 -0.025722 4 H 0.370831 -0.025722 -0.025722 0.507841 -0.025722 5 H 0.370831 -0.025722 -0.025722 -0.025722 0.507841 Mulliken charges: 1 1 C -0.793976 2 H 0.198494 3 H 0.198494 4 H 0.198494 5 H 0.198494 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 APT charges: 1 1 C -0.022274 2 H 0.005568 3 H 0.005568 4 H 0.005568 5 H 0.005568 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 Electronic spatial extent (au): = 35.4787 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3966 YY= -8.3966 ZZ= -8.3966 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.7204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3377 YYYY= -15.3377 ZZZZ= -15.3377 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6685 XXZZ= -4.6685 YYZZ= -4.6685 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.352346945288D+01 E-N=-1.194388897577D+02 KE= 3.988790684507D+01 Symmetry A KE= 3.423400883139D+01 Symmetry B1 KE= 1.884632671227D+00 Symmetry B2 KE= 1.884632671227D+00 Symmetry B3 KE= 1.884632671227D+00 Exact polarizability: 11.452 -0.000 11.452 0.000 0.000 11.452 Approx polarizability: 8.794 -0.000 8.794 0.000 -0.000 8.794 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 --- -2.8646 -2.8646 -2.8646 0.0005 0.0006 0.0006 Low frequencies --- 1520.3248 1520.3248 1520.3248 Diagonal vibrational polarizability: 0.3228315 0.3228315 0.3228315 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 T2 T2 T2 Frequencies -- 1520.3248 1520.3248 1520.3248 Red. masses -- 1.1821 1.1821 1.1821 Frc consts -- 1.6099 1.6099 1.6099 IR Inten -- 21.2676 21.2676 21.2676 Raman Activ -- 3.1031 3.1031 3.1031 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.07 0.02 0.08 -0.10 -0.10 0.07 0.03 2 1 -0.05 -0.05 -0.05 -0.10 -0.37 0.47 0.48 -0.33 -0.16 3 1 0.22 0.22 0.48 0.26 -0.01 0.11 0.37 -0.45 -0.04 4 1 0.22 0.48 0.22 -0.38 -0.09 0.19 0.23 -0.08 -0.40 5 1 0.48 0.22 0.22 -0.02 -0.44 0.39 0.12 0.04 0.21 4 5 6 E E A1 Frequencies -- 1739.7796 1739.7796 3186.7705 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.7973 1.7973 6.0303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 38.8427 38.8427 120.1222 Depolar (P) -- 0.7500 0.7500 -0.0000 Depolar (U) -- 0.8571 0.8571 -0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 1 -0.35 -0.01 0.36 -0.21 0.41 -0.19 0.29 0.29 0.29 3 1 0.35 0.01 0.36 0.21 -0.41 -0.19 -0.29 -0.29 0.29 4 1 0.35 -0.01 -0.36 0.21 0.41 0.19 -0.29 0.29 -0.29 5 1 -0.35 0.01 -0.36 -0.21 -0.41 0.19 0.29 -0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 3280.1321 3280.1321 3280.1321 Red. masses -- 1.0989 1.0989 1.0989 Frc consts -- 6.9662 6.9662 6.9662 IR Inten -- 30.0715 30.0715 30.0715 Raman Activ -- 58.1248 58.1248 58.1248 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.05 -0.03 -0.04 0.07 0.07 -0.06 -0.01 2 1 0.50 0.50 0.50 -0.01 -0.01 0.02 0.02 -0.02 -0.00 3 1 0.16 0.16 -0.19 0.47 0.47 -0.46 -0.03 -0.07 0.05 4 1 0.16 -0.18 0.16 -0.29 0.27 -0.26 -0.37 0.37 -0.39 5 1 -0.18 0.16 0.16 0.19 -0.21 -0.18 -0.42 0.42 0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.25457 11.25457 11.25457 X -0.43791 0.00000 0.89902 Y 0.89902 0.00000 0.43791 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.69589 7.69589 7.69589 Rotational constants (GHZ): 160.35632 160.35632 160.35632 Zero-point vibrational energy 126012.8 (Joules/Mol) 30.11779 (Kcal/Mol) Vibrational temperatures: 2187.41 2187.41 2187.41 2503.15 2503.15 (Kelvin) 4585.05 4719.38 4719.38 4719.38 Zero-point correction= 0.047996 (Hartree/Particle) Thermal correction to Energy= 0.050845 Thermal correction to Enthalpy= 0.051790 Thermal correction to Gibbs Free Energy= 0.030702 Sum of electronic and zero-point Energies= -39.928882 Sum of electronic and thermal Energies= -39.926032 Sum of electronic and thermal Enthalpies= -39.925088 Sum of electronic and thermal Free Energies= -39.946176 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.906 6.234 44.383 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.081 Vibrational 30.129 0.273 0.041 Q Log10(Q) Ln(Q) Total Bot 0.755293D-14 -14.121884 -32.516841 Total V=0 0.900762D+08 7.954610 18.316166 Vib (Bot) 0.840525D-22 -22.075449 -50.830600 Vib (V=0) 0.100241D+01 0.001045 0.002407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252294D+07 6.401907 14.740936 Rotational 0.356170D+02 1.551658 3.572824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 0.000000000 2 1 0.000000368 0.000000368 0.000000368 3 1 -0.000000368 -0.000000368 0.000000368 4 1 -0.000000368 0.000000368 -0.000000368 5 1 0.000000368 -0.000000368 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000368 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.61108 Y1 -0.00000 0.61108 Z1 -0.00000 -0.00000 0.61108 X2 -0.15277 -0.09460 -0.09460 0.16331 Y2 -0.09460 -0.15277 -0.09460 0.10676 0.16331 Z2 -0.09460 -0.09460 -0.15277 0.10676 0.10676 X3 -0.15277 -0.09460 0.09460 -0.01332 -0.01216 Y3 -0.09460 -0.15277 0.09460 -0.01216 -0.01332 Z3 0.09460 0.09460 -0.15277 -0.01415 -0.01415 X4 -0.15277 0.09460 -0.09460 -0.01332 0.01415 Y4 0.09460 -0.15277 0.09460 -0.01415 0.01611 Z4 -0.09460 0.09460 -0.15277 -0.01216 0.01415 X5 -0.15277 0.09460 0.09460 0.01611 -0.01415 Y5 0.09460 -0.15277 -0.09460 0.01415 -0.01332 Z5 0.09460 -0.09460 -0.15277 0.01415 -0.01216 Z2 X3 Y3 Z3 X4 Z2 0.16331 X3 0.01415 0.16331 Y3 0.01415 0.10676 0.16331 Z3 0.01611 -0.10676 -0.10676 0.16331 X4 -0.01216 0.01611 -0.01415 0.01415 0.16331 Y4 -0.01415 0.01415 -0.01332 0.01216 -0.10676 Z4 -0.01332 -0.01415 0.01216 -0.01332 0.10676 X5 -0.01415 -0.01332 0.01415 0.01216 -0.01332 Y5 -0.01216 -0.01415 0.01611 0.01415 0.01216 Z5 -0.01332 0.01216 -0.01415 -0.01332 -0.01415 Y4 Z4 X5 Y5 Z5 Y4 0.16331 Z4 -0.10676 0.16331 X5 0.01216 0.01415 0.16331 Y5 -0.01332 -0.01415 -0.10676 0.16331 Z5 0.01415 0.01611 -0.10676 0.10676 0.16331 ITU= 0 Eigenvalues --- 0.11544 0.11544 0.14317 0.14317 0.14317 Eigenvalues --- 0.38733 0.78671 0.78671 0.78671 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 8.67D-15 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 X2 1.18148 0.00000 0.00000 0.00000 0.00000 1.18148 Y2 1.18148 0.00000 0.00000 0.00000 0.00000 1.18148 Z2 1.18148 0.00000 0.00000 0.00000 0.00000 1.18148 X3 -1.18148 -0.00000 0.00000 -0.00000 -0.00000 -1.18148 Y3 -1.18148 -0.00000 0.00000 -0.00000 -0.00000 -1.18148 Z3 1.18148 0.00000 0.00000 0.00000 0.00000 1.18148 X4 -1.18148 -0.00000 0.00000 -0.00000 -0.00000 -1.18148 Y4 1.18148 0.00000 0.00000 0.00000 0.00000 1.18148 Z4 -1.18148 -0.00000 0.00000 -0.00000 -0.00000 -1.18148 X5 1.18148 0.00000 0.00000 0.00000 0.00000 1.18148 Y5 -1.18148 -0.00000 0.00000 -0.00000 -0.00000 -1.18148 Z5 -1.18148 -0.00000 0.00000 -0.00000 -0.00000 -1.18148 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.102365D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114522D+02 0.169705D+01 0.188822D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.114522D+02 0.169705D+01 0.188822D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.114522D+02 0.169705D+01 0.188822D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.114522D+02 0.169705D+01 0.188822D+01 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.000000D+00 0.000000D+00 0.000000D+00 _|_(z) 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 || 0.000000D+00 0.000000D+00 0.000000D+00 xxx 0.000000D+00 0.000000D+00 0.000000D+00 xxy 0.000000D+00 0.000000D+00 0.000000D+00 yxy 0.000000D+00 0.000000D+00 0.000000D+00 yyy 0.000000D+00 0.000000D+00 0.000000D+00 xxz 0.000000D+00 0.000000D+00 0.000000D+00 yxz 0.277907D+02 0.240090D+00 0.891072D-01 yyz 0.000000D+00 0.000000D+00 0.000000D+00 zxz 0.000000D+00 0.000000D+00 0.000000D+00 zyz 0.000000D+00 0.000000D+00 0.000000D+00 zzz 0.000000D+00 0.000000D+00 0.000000D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-12-4\Freq\RHF\3-21G\C1H4\JBETTENC\07-Sep-2025\0\\# freq h f/3-21g\\Title Card Required\\0,1\C,0.,0.,0.\H,0.625213,0.625213,0.625 213\H,-0.625213,-0.625213,0.625213\H,-0.625213,0.625213,-0.625213\H,0. 625213,-0.625213,-0.625213\\Version=ES64L-G16RevC.02\State=1-A1\HF=-39 .9768776\RMSD=2.778e-10\RMSF=3.295e-07\ZeroPoint=0.0479958\Thermal=0.0 508454\ETot=-39.9260321\HTot=-39.9250879\GTot=-39.9461757\Dipole=0.,0. ,0.\DipoleDeriv=-0.0222738,0.,0.,0.,-0.0222738,0.,0.,0.,-0.0222738,0.0 055684,-0.0813237,-0.0813237,-0.0813237,0.0055684,-0.0813237,-0.081323 7,-0.0813237,0.0055684,0.0055684,-0.0813237,0.0813237,-0.0813237,0.005 5684,0.0813237,0.0813237,0.0813237,0.0055684,0.0055684,0.0813237,-0.08 13237,0.0813237,0.0055684,0.0813237,-0.0813237,0.0813237,0.0055684,0.0 055684,0.0813237,0.0813237,0.0813237,0.0055684,-0.0813237,0.0813237,-0 .0813237,0.0055684\Polar=11.4522477,0.,11.4522477,0.,0.,11.4522477\Pol arDeriv=0.,0.,0.,0.,-4.2828748,0.,0.,0.,0.,-4.2828748,0.,0.,0.,-4.2828 748,0.,0.,0.,0.,3.9892693,1.9794583,0.5416398,1.9794583,1.070719,0.541 6398,0.5416398,1.9794583,3.9892693,1.070719,1.9794583,0.5416398,0.5416 398,1.070719,0.5416398,1.9794583,1.9794583,3.9892693,-3.9892693,-1.979 4583,-0.5416398,1.9794583,1.070719,-0.5416398,-0.5416398,-1.9794583,-3 .9892693,1.070719,1.9794583,-0.5416398,0.5416398,1.070719,0.5416398,-1 .9794583,-1.9794583,3.9892693,-3.9892693,1.9794583,-0.5416398,-1.97945 83,1.070719,-0.5416398,0.5416398,-1.9794583,3.9892693,1.070719,-1.9794 583,0.5416398,-0.5416398,1.070719,-0.5416398,-1.9794583,1.9794583,-3.9 892693,3.9892693,-1.9794583,0.5416398,-1.9794583,1.070719,0.5416398,-0 .5416398,1.9794583,-3.9892693,1.070719,-1.9794583,-0.5416398,-0.541639 8,1.070719,-0.5416398,1.9794583,-1.9794583,-3.9892693\HyperPolar=0.,0. ,0.,0.,0.,27.79074,0.,0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C 1),4C3(H1)]\NImag=0\\0.61108396,0.,0.61108396,0.,0.,0.61108396,-0.1527 7099,-0.09460465,-0.09460465,0.16331456,-0.09460465,-0.15277099,-0.094 60465,0.10676157,0.16331456,-0.09460465,-0.09460465,-0.15277099,0.1067 6157,0.10676157,0.16331456,-0.15277099,-0.09460465,0.09460465,-0.01332 492,-0.01215691,0.01414507,0.16331456,-0.09460465,-0.15277099,0.094604 65,-0.01215691,-0.01332492,0.01414507,0.10676157,0.16331456,0.09460465 ,0.09460465,-0.15277099,-0.01414507,-0.01414507,0.01610626,-0.10676157 ,-0.10676157,0.16331456,-0.15277099,0.09460465,-0.09460465,-0.01332492 ,0.01414507,-0.01215691,0.01610626,-0.01414507,0.01414507,0.16331456,0 .09460465,-0.15277099,0.09460465,-0.01414507,0.01610626,-0.01414507,0. 01414507,-0.01332492,0.01215691,-0.10676157,0.16331456,-0.09460465,0.0 9460465,-0.15277099,-0.01215691,0.01414507,-0.01332492,-0.01414507,0.0 1215691,-0.01332492,0.10676157,-0.10676157,0.16331456,-0.15277099,0.09 460465,0.09460465,0.01610626,-0.01414507,-0.01414507,-0.01332492,0.014 14507,0.01215691,-0.01332492,0.01215691,0.01414507,0.16331456,0.094604 65,-0.15277099,-0.09460465,0.01414507,-0.01332492,-0.01215691,-0.01414 507,0.01610626,0.01414507,0.01215691,-0.01332492,-0.01414507,-0.106761 57,0.16331456,0.09460465,-0.09460465,-0.15277099,0.01414507,-0.0121569 1,-0.01332492,0.01215691,-0.01414507,-0.01332492,-0.01414507,0.0141450 7,0.01610626,-0.10676157,0.10676157,0.16331456\\0.,0.,0.,-0.00000037,- 0.00000037,-0.00000037,0.00000037,0.00000037,-0.00000037,0.00000037,-0 .00000037,0.00000037,-0.00000037,0.00000037,0.00000037\\\@ The archive entry for this job was punched. WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 Normal termination of Gaussian 16 at Sun Sep 7 14:31:11 2025.