Entering Link 1 = C:\G16W\l1.exe PID= 7484. 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: EM64W-G16RevC.01 30-May-2019 10-Sep-2025 ****************************************** %chk=CH4_freq.chk ------------------------ #p freq hf/sto-3g scf=qc ------------------------ 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=9,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,8=3,38=5,98=1/8; 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; Leave Link 1 at Wed Sep 10 19:13:44 2025, MaxMem= 0 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0.62528 0.62528 0.62528 H -0.62528 -0.62528 0.62528 H -0.62528 0.62528 -0.62528 H 0.62528 -0.62528 -0.62528 ITRead= 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 12 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Sep 10 19:13:44 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l103.exe) 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 Leave Link 103 at Wed Sep 10 19:13:44 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l202.exe) 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 0.625276 0.625276 0.625276 3 1 0 -0.625276 -0.625276 0.625276 4 1 0 -0.625276 0.625276 -0.625276 5 1 0 0.625276 -0.625276 -0.625276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083010 0.000000 3 H 1.083010 1.768549 0.000000 4 H 1.083010 1.768549 1.768549 0.000000 5 H 1.083010 1.768549 1.768549 1.768549 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 0.625276 0.625276 0.625276 3 1 0 -0.625276 -0.625276 0.625276 4 1 0 -0.625276 0.625276 -0.625276 5 1 0 0.625276 -0.625276 -0.625276 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3238348 160.3238348 160.3238348 Leave Link 202 at Wed Sep 10 19:13:45 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 2 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. There are 2 symmetry adapted basis functions of B3 symmetry. 9 basis functions, 27 primitive gaussians, 9 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5220997523 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Wed Sep 10 19:13:45 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 9 RedAO= T EigKep= 2.17D-01 NBF= 3 2 2 2 NBsUse= 9 1.00D-06 EigRej= -1.00D+00 NBFU= 3 2 2 2 Leave Link 302 at Wed Sep 10 19:13:45 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Sep 10 19:13:45 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l401.exe) ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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. Harris En= -39.8833041247328 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Sep 10 19:13:45 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l508.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=806132. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Tight linear equation convergence will be used. RHF wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Iteration 1 EE= -39.6646177261029 Grad=3.264D-01 Max rot= 6.3114 deg. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Alpha Gap= 1.222 HL deriv= 2.04D-16 ILin= 1 X=0.000D+00 Y=-3.966461772610D+01 DE= 0.00D+00 F= -1.45D-01 ILin= 2 X=3.000D-01 Y=-3.970055143834D+01 DE=-3.59D-02 F= -9.43D-02 OKLS=F ILin= 3 X=5.000D-01 Y=-3.971601010164D+01 DE=-5.14D-02 F= -6.02D-02 ILin= 4 X=8.000D-01 Y=-3.972639120025D+01 DE=-6.18D-02 F= -8.97D-03 ILin= 5 X=1.300D+00 Y=-3.970958488816D+01 DE=-4.50D-02 F= 7.60D-02 An expanding polynomial of degree 5 produced 0.8525 Minimum is close to point 4 DX= 5.25D-02 DF= -2.36D-04 DXR= 6.16D-02 DFR= 3.81D-03 which will be used. Iteration 2 EE= -39.7263912002489 Delta-E= -0.061773474146 Grad=5.146D-02 Max rot= 1.9505 deg. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Alpha Gap= 1.240 HL deriv= 5.60D-18 ILin= 1 X=0.000D+00 Y=-3.972639120025D+01 DE= 0.00D+00 F= -9.27D-04 ILin= 2 X=5.000D-01 Y=-3.972673876383D+01 DE=-3.48D-04 F= -4.63D-04 OKLS=F ILin= 3 X=1.000D+00 Y=-3.972685433106D+01 DE=-4.63D-04 F= 9.15D-07 Accept linear search using points 2 and 3. An expanding polynomial of degree 3 produced 0.9391 Minimum is close to point 3 DX= -6.09D-02 DF= -8.27D-08 DXR= 6.49D-02 DFR= 1.79D-04 which will be used. Iteration 3 EE= -39.7268543310572 Delta-E= -0.000463130808 Grad=4.911D-03 Max rot= 0.1398 deg. QCNR: CnvC1=1.00D-09 CnvC2=1.00D-08 LinEq1: Iter= 0 NonCon= 1 RMS=3.51D-04 Max=1.45D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.43D-05 Max=2.02D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-06 Max=6.79D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 0 RMS=9.13D-19 Max=2.77D-18 NDo= 1 Linear equations converged to 1.000D-09 1.000D-08 after 3 iterations. Angle between quadratic step and gradient= 37.22 degrees. ILin= 1 X=0.000D+00 Y=-3.972685433106D+01 DE= 0.00D+00 F= -1.87D-05 ILin= 2 X=1.000D+00 Y=-3.972686367738D+01 DE=-9.35D-06 F= -1.77D-09 OKLS=T Reject lnstep IMin12= 1 2 Big=T Turn=F Min= 1.000D+00 FVal=-3.972686367738D+01 Lims= 0.00D+00 1.00D+00 ILin= 3 X=2.000D+00 Y=-3.972685433585D+01 DE=-4.79D-09 F= 1.87D-05 An expanding polynomial of degree 3 produced 1.0001 Minimum is close to point 2 DX= 1.28D-04 DF= -1.49D-13 DXR= 1.28D-04 DFR= 1.60D-08 which will be used. Iteration 4 EE= -39.7268636773798 Delta-E= -0.000009346323 Grad=6.276D-07 Max rot= 0.0000 deg. QCNR: CnvC1=6.28D-12 CnvC2=6.28D-11 LinEq1: Iter= 0 NonCon= 1 RMS=3.34D-08 Max=1.24D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.15D-09 Max=1.61D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.76D-10 Max=1.20D-09 NDo= 1 LinEq1: Iter= 3 NonCon= 0 RMS=2.51D-18 Max=8.51D-18 NDo= 1 Linear equations converged to 6.276D-12 6.276D-11 after 3 iterations. Angle between quadratic step and gradient= 90.00 degrees. ILin= 1 X=0.000D+00 Y=-3.972686367738D+01 DE= 0.00D+00 F= -1.81D-13 ILin= 2 X=1.000D+00 Y=-3.972686367738D+01 DE= 0.00D+00 F= -3.38D-21 OKLS=F ILin= 3 X=2.000D+00 Y=-3.972686367738D+01 DE= 8.53D-14 F= 1.81D-13 QCLLim is confused: Bigger=T Turned=T NLin= 3 IMin12= 1 2 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 DE= 0.000D+00 0.000D+00 8.527D-14 An expanding polynomial of degree 3 produced 0.5417 Iteration 5 EE= -39.7268636773800 Delta-E= 0.000000000000 Grad=2.876D-07 Max rot= 0.0000 deg. QCNR: CnvC1=2.88D-12 CnvC2=2.88D-11 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-08 Max=5.68D-08 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.28D-09 Max=7.40D-09 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.26D-10 Max=5.49D-10 NDo= 1 LinEq1: Iter= 3 NonCon= 0 RMS=2.03D-18 Max=6.31D-18 NDo= 1 Linear equations converged to 2.876D-12 2.876D-11 after 3 iterations. Angle between quadratic step and gradient= 90.00 degrees. ILin= 1 X=0.000D+00 Y=-3.972686367738D+01 DE= 0.00D+00 F= -3.81D-14 ILin= 2 X=1.000D+00 Y=-3.972686367738D+01 DE= 6.39D-14 F= -9.14D-22 OKLS=F ILin= 3 X=2.000D+00 Y=-3.972686367738D+01 DE=-6.39D-14 F= 3.81D-14 ILin= 4 X=4.000D+00 Y=-3.972686367738D+01 DE= 1.92D-13 F= 1.14D-13 An expanding polynomial of degree 4 produced 2.6581 Iteration 6 EE= -39.7268636773800 Delta-E= 0.000000000000 Grad=4.769D-07 Max rot= 0.0000 deg. QCNR: CnvC1=4.77D-12 CnvC2=4.77D-11 LinEq1: Iter= 0 NonCon= 1 RMS=2.54D-08 Max=9.42D-08 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.44D-09 Max=1.23D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-10 Max=9.11D-10 NDo= 1 LinEq1: Iter= 3 NonCon= 0 RMS=6.13D-18 Max=2.18D-17 NDo= 1 Linear equations converged to 4.769D-12 4.769D-11 after 3 iterations. Angle between quadratic step and gradient= 90.00 degrees. ILin= 1 X=0.000D+00 Y=-3.972686367738D+01 DE= 0.00D+00 F= -1.05D-13 ILin= 2 X=1.000D+00 Y=-3.972686367738D+01 DE= 1.35D-13 F= 7.37D-22 OKLS=F ILin= 3 X=2.000D+00 Y=-3.972686367738D+01 DE= 1.07D-13 F= 1.05D-13 No minimum found in polynomial. ILin= 4 X=4.000D+00 Y=-3.972686367738D+01 DE= 5.26D-13 F= 3.14D-13 QCLLim is confused: Bigger=T Turned=T NLin= 4 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 2.149D+00 FVal=-3.972686367738D+01 Lims= 0.00D+00 1.00D+00 ILin= 5 X=8.000D+00 Y=-3.972686367738D+01 DE= 2.59D-12 F= 7.33D-13 QCLLim is confused: Bigger=T Turned=T NLin= 5 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 2.593D-12 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 1.810D+00 FVal=-3.972686367738D+01 Lims= 0.00D+00 1.00D+00 ILin= 6 X=1.600D+01 Y=-3.972686367737D+01 DE= 1.17D-11 F= 1.57D-12 QCLLim is confused: Bigger=T Turned=T NLin= 6 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 2.593D-12 1.171D-11 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 1.541D+01 FVal=-3.972686367739D+01 Lims= 0.00D+00 1.00D+00 ILin= 7 X=3.200D+01 Y=-3.972686367733D+01 DE= 5.02D-11 F= 3.25D-12 No minimum found in polynomial. ILin= 8 X=6.400D+01 Y=-3.972686367717D+01 DE= 2.07D-10 F= 6.60D-12 QCLLim is confused: Bigger=T Turned=T NLin= 8 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 2.593D-12 1.171D-11 5.016D-11 2.074D-10 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 7.224D+01 FVal=-3.972686381977D+01 Lims= 0.00D+00 1.00D+00 ILin= 9 X=1.280D+02 Y=-3.972686367654D+01 DE= 8.43D-10 F= 1.33D-11 QCLLim is confused: Bigger=T Turned=T NLin= 9 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 2.593D-12 1.171D-11 5.016D-11 2.074D-10 8.435D-10 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 2.765D+00 FVal=-3.972686367738D+01 Lims= 0.00D+00 1.00D+00 ILin=10 X=2.560D+02 Y=-3.972686367398D+01 DE= 3.40D-09 F= 2.67D-11 QCLLim is confused: Bigger=T Turned=T NLin= 10 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 2.593D-12 1.171D-11 5.016D-11 2.074D-10 8.435D-10 3.402D-09 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 1.978D+02 FVal=-3.972686403295D+01 Lims= 0.00D+00 1.00D+00 ILin=11 X=5.120D+02 Y=-3.972686366372D+01 DE= 1.37D-08 F= 5.35D-11 QCLLim is confused: Bigger=T Turned=T NLin= 11 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02 5.120D+02 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 2.593D-12 1.171D-11 5.016D-11 2.074D-10 8.435D-10 3.402D-09 1.366D-08 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 2.020D+00 FVal=-3.972686367738D+01 Lims= 0.00D+00 1.00D+00 ILin=12 X=1.024D+03 Y=-3.972686362261D+01 DE= 5.48D-08 F= 1.07D-10 No minimum found in polynomial. ILin=13 X=2.048D+03 Y=-3.972686345807D+01 DE= 2.19D-07 F= 2.14D-10 No minimum found in polynomial. ILin=14 X=4.096D+03 Y=-3.972686279966D+01 DE= 8.78D-07 F= 4.29D-10 No minimum found in polynomial. ILin=15 X=8.192D+03 Y=-3.972686016548D+01 DE= 3.51D-06 F= 8.58D-10 QCLLim is confused: Bigger=T Turned=T NLin= 15 IMin12= 1 3 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02 5.120D+02 1.024D+03 2.048D+03 4.096D+03 8.192D+03 DE= 0.000D+00 1.350D-13 1.066D-13 5.258D-13 2.593D-12 1.171D-11 5.016D-11 2.074D-10 8.435D-10 3.402D-09 1.366D-08 5.477D-08 2.193D-07 8.777D-07 3.512D-06 Reject polynomial IMin12= 1 3 Big=T Turn=T Min= 1.848D+00 FVal=-3.972686367738D+01 Lims= 0.00D+00 1.00D+00 ILin=16 X=1.638D+04 Y=-3.972684962729D+01 DE= 1.41D-05 F= 1.72D-09 No minimum found in polynomial. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Search did not lower the energy significantly. No lower point found -- using Newton-Raphson step. Iteration 7 EE= -39.7268636773799 Delta-E= 0.000000000000 Grad=3.609D-15 Max rot= 0.0000 deg. Rotation gradient small -- convergence achieved. Orbital symmetries in SymMO: 1=1 2=1 3=3 4=2 5=4 6=3 7=2 8=4 9=1 SCF Done: E(RHF) = -39.7268636774 a.u. after 7 cycles Convg = 0.3609D-14 44 Fock formations. S**2 = 0.0000 -V/T = 2.0066 Leave Link 508 at Wed Sep 10 19:13:45 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.2 (Enter C:\G16W\l801.exe) Range of M.O.s used for correlation: 1 9 NBasis= 9 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 9 NOA= 5 NOB= 5 NVA= 4 NVB= 4 Leave Link 801 at Wed Sep 10 19:13:46 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep R1 ints in memory in symmetry-blocked form, NReq=806389. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.67D-16 3.33D-08 XBig12= 8.82D-01 5.94D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-16 3.33D-08 XBig12= 1.53D-04 1.23D-02. 3 vectors produced by pass 2 Test12= 6.67D-16 3.33D-08 XBig12= 7.57D-08 2.46D-04. 3 vectors produced by pass 3 Test12= 6.67D-16 3.33D-08 XBig12= 2.30D-10 1.22D-05. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 12 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. Leave Link 1002 at Wed Sep 10 19:13:46 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l1101.exe) Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Leave Link 1101 at Wed Sep 10 19:13:46 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Sep 10 19:13:46 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 5. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 104856949. G2DrvN: will do 6 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 45 ScalPx= 1.00D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 NMtDT0= 0 Petite list used in FoFCou. 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. Leave Link 1110 at Wed Sep 10 19:13:46 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep R1 ints in memory in symmetry-blocked form, NReq=806507. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 2.22D-16 1.11D-08 XBig12= 5.68D-03 6.19D-02. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.22D-16 1.11D-08 XBig12= 1.00D-05 2.92D-03. 6 vectors produced by pass 2 Test12= 2.22D-16 1.11D-08 XBig12= 7.46D-09 8.40D-05. 1 vectors produced by pass 3 Test12= 2.22D-16 1.11D-08 XBig12= 9.70D-13 3.82D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 19 with 6 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 5.57 Bohr**3. FullF1: Do perturbations 1 to 6. 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. Leave Link 1002 at Wed Sep 10 19:13:47 2025, MaxMem= 104857600 cpu: 1.0 elap: 0.1 (Enter C:\G16W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.02969 -0.91209 -0.52050 -0.52050 -0.52050 Alpha virt. eigenvalues -- 0.71922 0.71922 0.71922 0.76106 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.719177 0.385864 0.385864 0.385864 0.385864 2 H 0.385864 0.608263 -0.019929 -0.019929 -0.019929 3 H 0.385864 -0.019929 0.608263 -0.019929 -0.019929 4 H 0.385864 -0.019929 -0.019929 0.608263 -0.019929 5 H 0.385864 -0.019929 -0.019929 -0.019929 0.608263 Mulliken charges: 1 1 C -0.262635 2 H 0.065659 3 H 0.065659 4 H 0.065659 5 H 0.065659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C -0.087801 2 H 0.021950 3 H 0.021950 4 H 0.021950 5 H 0.021950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 34.2423 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= -7.8407 YY= -7.8407 ZZ= -7.8407 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= 0.5761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6921 YYYY= -13.6921 ZZZZ= -13.6921 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1866 XXZZ= -4.1866 YYZZ= -4.1866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.352209975235D+01 E-N=-1.189569630229D+02 KE= 3.946557032880D+01 Symmetry A KE= 3.363709127034D+01 Symmetry B1 KE= 1.942826352822D+00 Symmetry B2 KE= 1.942826352822D+00 Symmetry B3 KE= 1.942826352822D+00 Exact polarizability: 5.567 0.000 5.567 0.000 0.000 5.567 Approx polarizability: 4.413 0.000 4.413 0.000 0.000 4.413 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Sep 10 19:13:47 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Wed Sep 10 19:13:47 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Sep 10 19:13:47 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Wed Sep 10 19:13:47 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.1 (Enter C:\G16W\l716.exe) Dipole = 1.11022302D-16-1.11022302D-16 0.00000000D+00 Polarizability= 5.56656925D+00-8.88178420D-16 5.56656925D+00 3.33066907D-16-3.33066907D-16 5.56656925D+00 HyperPolar =-1.05654260D-15 1.32484121D-15-2.54030185D-15 2.22384584D-15-1.35536095D-16 4.64026089D+00 1.58690831D-15-2.36245360D-15 1.44474186D-15 4.23109235D-15 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0006 0.0006 0.9625 0.9625 0.9625 Low frequencies --- 1675.7561 1675.7561 1675.7561 Diagonal vibrational polarizability: 0.0645468 0.0645468 0.0645468 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 -- 1675.7561 1675.7561 1675.7561 Red. masses -- 1.1714 1.1714 1.1714 Frc consts -- 1.9382 1.9382 1.9382 IR Inten -- 6.6438 6.6438 6.6438 Raman Activ -- 3.8438 3.8438 3.8438 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 -0.09 0.08 -0.01 -0.08 -0.08 0.05 -0.02 -0.04 -0.11 2 1 0.40 -0.44 0.02 0.16 0.18 -0.45 -0.25 -0.13 0.21 3 1 0.46 -0.39 0.07 -0.02 0.00 0.18 0.19 0.31 0.46 4 1 0.09 -0.03 -0.29 0.48 0.31 -0.13 -0.08 0.39 0.38 5 1 0.15 -0.08 0.38 0.30 0.49 -0.15 0.36 -0.05 0.29 4 5 6 E E A1 Frequencies -- 1903.7188 1903.7188 3525.9142 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 2.1520 2.1520 7.3821 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.6711 21.6711 41.7311 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 -0.30 0.39 -0.09 -0.28 -0.12 0.40 0.29 0.29 0.29 3 1 0.30 -0.39 -0.09 0.28 0.12 0.40 -0.29 -0.29 0.29 4 1 0.30 0.39 0.09 0.28 -0.12 -0.40 -0.29 0.29 -0.29 5 1 -0.30 -0.39 0.09 -0.28 0.12 -0.40 0.29 -0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 3786.6258 3786.6258 3786.6258 Red. masses -- 1.1083 1.1083 1.1083 Frc consts -- 9.3631 9.3631 9.3631 IR Inten -- 0.4675 0.4675 0.4675 Raman Activ -- 21.2830 21.2830 21.2830 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 -0.01 -0.07 0.00 -0.09 0.01 -0.07 -0.01 -0.07 2 1 0.03 0.03 0.03 0.26 0.26 0.26 0.42 0.43 0.42 3 1 -0.37 -0.37 0.37 0.34 0.33 -0.34 0.01 0.02 -0.02 4 1 -0.04 0.04 -0.04 -0.31 0.31 -0.31 0.39 -0.39 0.39 5 1 -0.44 0.44 0.44 -0.24 0.23 0.24 -0.02 0.02 0.02 ------------------- - 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 -- 11.25685 11.25685 11.25685 X 0.41928 0.00000 0.90786 Y 0.90786 0.00000 -0.41928 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.69433 7.69433 7.69433 Rotational constants (GHZ): 160.32383 160.32383 160.32383 Zero-point vibrational energy 141880.1 (Joules/Mol) 33.91015 (Kcal/Mol) Vibrational temperatures: 2411.04 2411.04 2411.04 2739.03 2739.03 (Kelvin) 5073.00 5448.11 5448.11 5448.11 Zero-point correction= 0.054039 (Hartree/Particle) Thermal correction to Energy= 0.056881 Thermal correction to Enthalpy= 0.057825 Thermal correction to Gibbs Free Energy= 0.036746 Sum of electronic and zero-point Energies= -39.672824 Sum of electronic and thermal Energies= -39.669983 Sum of electronic and thermal Enthalpies= -39.669039 Sum of electronic and thermal Free Energies= -39.690117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.693 6.116 44.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.081 Vibrational 33.916 0.154 0.021 Q Log10(Q) Ln(Q) Total Bot 0.125277D-16 -16.902130 -38.918593 Total V=0 0.899884D+08 7.954186 18.315191 Vib (Bot) 0.139371D-24 -24.855827 -57.232656 Vib (V=0) 0.100113D+01 0.000490 0.001128 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252294D+07 6.401907 14.740936 Rotational 0.356278D+02 1.551790 3.573128 Title Card Required IR Spectrum 3 3 1 1 7 5 9 6 8 2 0 7 7 6 4 6 X X X X X X X X X X X X X X X X X X X X X Title Card Required Raman Spectrum 3 3 1 1 7 5 9 6 8 2 0 7 7 6 4 6 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** 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 -0.000000042 -0.000000042 -0.000000042 3 1 0.000000042 0.000000042 -0.000000042 4 1 0.000000042 -0.000000042 0.000000042 5 1 -0.000000042 0.000000042 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000042 RMS 0.000000037 Z-matrix is all fixed cartesians, so copy forces. Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.838990D+00 2 0.000000D+00 0.838990D+00 3 0.000000D+00 0.000000D+00 0.838990D+00 4 -0.209747D+00 -0.131440D+00 -0.131440D+00 0.208427D+00 5 -0.131440D+00 -0.209747D+00 -0.131440D+00 0.140434D+00 0.208427D+00 6 -0.131440D+00 -0.131440D+00 -0.209747D+00 0.140434D+00 0.140434D+00 7 -0.209747D+00 -0.131440D+00 0.131440D+00 -0.101133D-01 -0.899430D-02 8 -0.131440D+00 -0.209747D+00 0.131440D+00 -0.899430D-02 -0.101133D-01 9 0.131440D+00 0.131440D+00 -0.209747D+00 -0.187255D-01 -0.187255D-01 10 -0.209747D+00 0.131440D+00 -0.131440D+00 -0.101133D-01 0.187255D-01 11 0.131440D+00 -0.209747D+00 0.131440D+00 -0.187255D-01 0.215474D-01 12 -0.131440D+00 0.131440D+00 -0.209747D+00 -0.899430D-02 0.187255D-01 13 -0.209747D+00 0.131440D+00 0.131440D+00 0.215474D-01 -0.187255D-01 14 0.131440D+00 -0.209747D+00 -0.131440D+00 0.187255D-01 -0.101133D-01 15 0.131440D+00 -0.131440D+00 -0.209747D+00 0.187255D-01 -0.899430D-02 6 7 8 9 10 6 0.208427D+00 7 0.187255D-01 0.208427D+00 8 0.187255D-01 0.140434D+00 0.208427D+00 9 0.215474D-01 -0.140434D+00 -0.140434D+00 0.208427D+00 10 -0.899430D-02 0.215474D-01 -0.187255D-01 0.187255D-01 0.208427D+00 11 -0.187255D-01 0.187255D-01 -0.101133D-01 0.899430D-02 -0.140434D+00 12 -0.101133D-01 -0.187255D-01 0.899430D-02 -0.101133D-01 0.140434D+00 13 -0.187255D-01 -0.101133D-01 0.187255D-01 0.899430D-02 -0.101133D-01 14 -0.899430D-02 -0.187255D-01 0.215474D-01 0.187255D-01 0.899430D-02 15 -0.101133D-01 0.899430D-02 -0.187255D-01 -0.101133D-01 -0.187255D-01 11 12 13 14 15 11 0.208427D+00 12 -0.140434D+00 0.208427D+00 13 0.899430D-02 0.187255D-01 0.208427D+00 14 -0.101133D-01 -0.187255D-01 -0.140434D+00 0.208427D+00 15 0.187255D-01 0.215474D-01 -0.140434D+00 0.140434D+00 0.208427D+00 Leave Link 716 at Wed Sep 10 19:13:47 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l103.exe) 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 0.83899 Y1 0.00000 0.83899 Z1 0.00000 0.00000 0.83899 X2 -0.20975 -0.13144 -0.13144 0.20843 Y2 -0.13144 -0.20975 -0.13144 0.14043 0.20843 Z2 -0.13144 -0.13144 -0.20975 0.14043 0.14043 X3 -0.20975 -0.13144 0.13144 -0.01011 -0.00899 Y3 -0.13144 -0.20975 0.13144 -0.00899 -0.01011 Z3 0.13144 0.13144 -0.20975 -0.01873 -0.01873 X4 -0.20975 0.13144 -0.13144 -0.01011 0.01873 Y4 0.13144 -0.20975 0.13144 -0.01873 0.02155 Z4 -0.13144 0.13144 -0.20975 -0.00899 0.01873 X5 -0.20975 0.13144 0.13144 0.02155 -0.01873 Y5 0.13144 -0.20975 -0.13144 0.01873 -0.01011 Z5 0.13144 -0.13144 -0.20975 0.01873 -0.00899 Z2 X3 Y3 Z3 X4 Z2 0.20843 X3 0.01873 0.20843 Y3 0.01873 0.14043 0.20843 Z3 0.02155 -0.14043 -0.14043 0.20843 X4 -0.00899 0.02155 -0.01873 0.01873 0.20843 Y4 -0.01873 0.01873 -0.01011 0.00899 -0.14043 Z4 -0.01011 -0.01873 0.00899 -0.01011 0.14043 X5 -0.01873 -0.01011 0.01873 0.00899 -0.01011 Y5 -0.00899 -0.01873 0.02155 0.01873 0.00899 Z5 -0.01011 0.00899 -0.01873 -0.01011 -0.01873 Y4 Z4 X5 Y5 Z5 Y4 0.20843 Z4 -0.14043 0.20843 X5 0.00899 0.01873 0.20843 Y5 -0.01011 -0.01873 -0.14043 0.20843 Z5 0.01873 0.02155 -0.14043 0.14043 0.20843 ITU= 0 Eigenvalues --- 0.13822 0.13822 0.16935 0.16935 0.16935 Eigenvalues --- 0.47415 1.07688 1.07688 1.07688 Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 7.84D-15 for atom 5. 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 1.18160 0.00000 0.00000 0.00000 0.00000 1.18160 Y2 1.18160 0.00000 0.00000 0.00000 0.00000 1.18160 Z2 1.18160 0.00000 0.00000 0.00000 0.00000 1.18160 X3 -1.18160 0.00000 0.00000 0.00000 0.00000 -1.18160 Y3 -1.18160 0.00000 0.00000 0.00000 0.00000 -1.18160 Z3 1.18160 0.00000 0.00000 0.00000 0.00000 1.18160 X4 -1.18160 0.00000 0.00000 0.00000 0.00000 -1.18160 Y4 1.18160 0.00000 0.00000 0.00000 0.00000 1.18160 Z4 -1.18160 0.00000 0.00000 0.00000 0.00000 -1.18160 X5 1.18160 0.00000 0.00000 0.00000 0.00000 1.18160 Y5 -1.18160 0.00000 0.00000 0.00000 0.00000 -1.18160 Z5 -1.18160 0.00000 0.00000 0.00000 0.00000 -1.18160 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.205409D-14 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Sep 10 19:13:48 2025, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter C:\G16W\l9999.exe) 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 0.556657D+01 0.824880D+00 0.917803D+00 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.556657D+01 0.824880D+00 0.917803D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.556657D+01 0.824880D+00 0.917803D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.556657D+01 0.824880D+00 0.917803D+00 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 0.464026D+01 0.400882D-01 0.148784D-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|UNPC-SKCH-232A-034|Freq|RHF|STO-3G|C1H4|JBETTENC|10-Sep-2025|0||#p freq hf/sto-3g scf=qc||Title Card Required||0,1|C,0.,0.,0.|H,0.625276 33,0.62527633,0.62527633|H,-0.62527633,-0.62527633,0.62527633|H,-0.625 27633,0.62527633,-0.62527633|H,0.62527633,-0.62527633,-0.62527633||Ver sion=EM64W-G16RevC.01|State=1-A1|HF=-39.7268637|RMSD=3.609e-016|RMSF=3 .734e-008|ZeroPoint=0.0540393|Thermal=0.0568807|ETot=-39.669983|HTot=- 39.6690388|GTot=-39.6901173|Dipole=0.,0.,0.|DipoleDeriv=-0.0878007,0., 0.,0.,-0.0878007,0.,0.,0.,-0.0878007,0.0219502,-0.0244361,-0.0244361,- 0.0244361,0.0219502,-0.0244361,-0.0244361,-0.0244361,0.0219502,0.02195 02,-0.0244361,0.0244361,-0.0244361,0.0219502,0.0244361,0.0244361,0.024 4361,0.0219502,0.0219502,0.0244361,-0.0244361,0.0244361,0.0219502,0.02 44361,-0.0244361,0.0244361,0.0219502,0.0219502,0.0244361,0.0244361,0.0 244361,0.0219502,-0.0244361,0.0244361,-0.0244361,0.0219502|Polar=5.566 5692,0.,5.5665692,0.,0.,5.5665692|PolarDeriv=0.,0.,0.,0.,-1.8515393,0. ,0.,0.,0.,-1.8515393,0.,0.,0.,-1.8515393,0.,0.,0.,0.,2.7133878,1.33383 81,0.1382139,1.3338381,0.4628848,0.1382139,0.1382139,1.3338381,2.71338 78,0.4628848,1.3338381,0.1382139,0.1382139,0.4628848,0.1382139,1.33383 81,1.3338381,2.7133878,-2.7133878,-1.3338381,-0.1382139,1.3338381,0.46 28848,-0.1382139,-0.1382139,-1.3338381,-2.7133878,0.4628848,1.3338381, -0.1382139,0.1382139,0.4628848,0.1382139,-1.3338381,-1.3338381,2.71338 78,-2.7133878,1.3338381,-0.1382139,-1.3338381,0.4628848,-0.1382139,0.1 382139,-1.3338381,2.7133878,0.4628848,-1.3338381,0.1382139,-0.1382139, 0.4628848,-0.1382139,-1.3338381,1.3338381,-2.7133878,2.7133878,-1.3338 381,0.1382139,-1.3338381,0.4628848,0.1382139,-0.1382139,1.3338381,-2.7 133878,0.4628848,-1.3338381,-0.1382139,-0.1382139,0.4628848,-0.1382139 ,1.3338381,-1.3338381,-2.7133878|HyperPolar=0.,0.,0.,0.,0.,4.6402609,0 .,0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(H1)]|NImag=0| |0.83898977,0.,0.83898977,0.,0.,0.83898977,-0.20974744,-0.13143951,-0. 13143951,0.20842662,-0.13143951,-0.20974744,-0.13143951,0.14043381,0.2 0842662,-0.13143951,-0.13143951,-0.20974744,0.14043381,0.14043381,0.20 842662,-0.20974744,-0.13143951,0.13143951,-0.01011330,-0.00899430,0.01 872553,0.20842662,-0.13143951,-0.20974744,0.13143951,-0.00899430,-0.01 011330,0.01872553,0.14043381,0.20842662,0.13143951,0.13143951,-0.20974 744,-0.01872553,-0.01872553,0.02154742,-0.14043381,-0.14043381,0.20842 662,-0.20974744,0.13143951,-0.13143951,-0.01011330,0.01872553,-0.00899 430,0.02154742,-0.01872553,0.01872553,0.20842662,0.13143951,-0.2097474 4,0.13143951,-0.01872553,0.02154742,-0.01872553,0.01872553,-0.01011330 ,0.00899430,-0.14043381,0.20842662,-0.13143951,0.13143951,-0.20974744, -0.00899430,0.01872553,-0.01011330,-0.01872553,0.00899430,-0.01011330, 0.14043381,-0.14043381,0.20842662,-0.20974744,0.13143951,0.13143951,0. 02154742,-0.01872553,-0.01872553,-0.01011330,0.01872553,0.00899430,-0. 01011330,0.00899430,0.01872553,0.20842662,0.13143951,-0.20974744,-0.13 143951,0.01872553,-0.01011330,-0.00899430,-0.01872553,0.02154742,0.018 72553,0.00899430,-0.01011330,-0.01872553,-0.14043381,0.20842662,0.1314 3951,-0.13143951,-0.20974744,0.01872553,-0.00899430,-0.01011330,0.0089 9430,-0.01872553,-0.01011330,-0.01872553,0.01872553,0.02154742,-0.1404 3381,0.14043381,0.20842662||0.,0.,0.,0.00000004,0.00000004,0.00000004, -0.00000004,-0.00000004,0.00000004,-0.00000004,0.00000004,-0.00000004, 0.00000004,-0.00000004,-0.00000004|||@ The archive entry for this job was punched. Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 19:13:48 2025.