diff --git a/cctk/parse_gaussian.py b/cctk/parse_gaussian.py index 042f5e2..84e7991 100644 --- a/cctk/parse_gaussian.py +++ b/cctk/parse_gaussian.py @@ -967,7 +967,7 @@ def parse_modes(freq_block): modes = list() for f, m, k, d in zip(freqs, masses, force_ks, displacements): - k *= 143.836 # mdyne Å**-1 to kcal/mol Å**-2 - modes.append(cctk.VibrationalMode(f, m, k, d)) + k *= 143.9326 # mdyne Å**-1 to kcal/mol Å**-2 + modes.append(cctk.VibrationalMode(frequency=f, reduced_mass=m, force_constant=k, displacements=d)) return modes diff --git a/cctk/quasiclassical.py b/cctk/quasiclassical.py index 006701a..ee75097 100644 --- a/cctk/quasiclassical.py +++ b/cctk/quasiclassical.py @@ -51,7 +51,7 @@ def apply_vibration(molecule, mode, min_freq=50, temperature=298): # here we could compute atom velocities if we wanted to! initializer lines 440-480 - print(f"Mode {mode.frequency:.2f}\t QC Level {level}\t Shift {rel_shift:.2%} of a potential {max_shift:.2f} Å\tPE = {potential_energy:.2f} kcal/mol") + print(f"Mode {mode.frequency:.2f} ({mode.energy():.2f} kcal/mol)\t QC Level {level}\t Shift {rel_shift:.2%} of a potential {max_shift:.2f} Å\tPE = {potential_energy:.2f} kcal/mol\tk = {mode.force_constant:.2f} kcal/mol Å^-2") return potential_energy, kinetic_energy diff --git a/cctk/vibrational_mode.py b/cctk/vibrational_mode.py index 35f2495..21f842b 100644 --- a/cctk/vibrational_mode.py +++ b/cctk/vibrational_mode.py @@ -141,9 +141,8 @@ def quantum_distribution_value(self, x, level=0): H = get_hermite_polynomial(n) # following https://github.com/ekwan/Jprogdyn/blob/master/src/main/java/edu/harvard/chemistry/ekwan/Jprogdyn/HarmonicOscillatorDistribution.java, line 109 - - # 4 * pi * 3 * 10**10 / (1000 * 10**23 * 6.022 * 10**23 * 6.626 * 10^-34) = 9.448 * 10 ** -6, take it or leave it - omega_term = 9.448 * 10 ** -6 * self.reduced_mass * freq + # 4 * pi * 3 * 10**8 / (1000 * 10**20 * 6.022 * 10**23 * 6.626 * 10^-34) = 0.000094411, take it or leave it + omega_term = 9.4411e-5 * self.reduced_mass * freq val = math.sqrt(omega_term) * math.exp(-1 * omega_term * math.pi * x ** 2 ) * (H(math.sqrt(omega_term * math.pi) * x) ** 2) / (2 ** n * math.factorial(n)) return val diff --git a/test/static/methane_hpmodes.out b/test/static/methane_hpmodes.out new file mode 100644 index 0000000..8676767 --- /dev/null +++ b/test/static/methane_hpmodes.out @@ -0,0 +1,1782 @@ + Entering Gaussian System, Link 0=g09 + Input=methane_b3lyp_midix.gjf + Output=methane_b3lyp_midix.out + Initial command: + /n/sw/g09_ekwan/g09/l1.exe /scratch/rliu_NMR/Gau-32507.inp -scrdir=/scratch/rliu_NMR/ + Entering Link 1 = /n/sw/g09_ekwan/g09/l1.exe PID= 32508. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + 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 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 26-Feb-2015 + ****************************************** + %nprocshared=8 + Will use up to 8 processors via shared memory. + %mem=4gb + %chk=chk.chk + ----------------------------------------- + #p b3lyp/midix opt freq=(noraman,hpmodes) + ----------------------------------------- + 1/14=-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=20,11=2,16=1,25=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; + 1/14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=20,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Thu Feb 26 17:49:37 2015, MaxMem= 536870912 cpu: 0.5 + (Enter /n/sw/g09_ekwan/g09/l101.exe) + ------- + methane + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.48 2.01333 0. + H -0.12335 1.00452 0. + H -0.12333 2.51773 0.87365 + H -0.12333 2.51773 -0.87365 + H -1.55 2.01335 0. + + NAtoms= 5 NQM= 5 NQMF= 0 NMic= 0 NMicF= 0 NTot= 5. + 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 + Leave Link 101 at Thu Feb 26 17:49:37 2015, MaxMem= 536870912 cpu: 0.6 + (Enter /n/sw/g09_ekwan/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.07 estimate D2E/DX2 ! + ! R2 R(1,3) 1.07 estimate D2E/DX2 ! + ! R3 R(1,4) 1.07 estimate D2E/DX2 ! + ! R4 R(1,5) 1.07 estimate D2E/DX2 ! + ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! + ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! + ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! + ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! + ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! + ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! + ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! + ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! + ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! + ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 24 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Feb 26 17:49:37 2015, MaxMem= 536870912 cpu: 0.1 + (Enter /n/sw/g09_ekwan/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.480000 2.013333 0.000000 + 2 1 0 -0.123346 1.004523 0.000000 + 3 1 0 -0.123327 2.517732 0.873652 + 4 1 0 -0.123327 2.517732 -0.873652 + 5 1 0 -1.550000 2.013347 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.070000 0.000000 + 3 H 1.070000 1.747302 0.000000 + 4 H 1.070000 1.747302 1.747303 0.000000 + 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 + Stoichiometry CH4 + Framework group T[O(C),4C3(H)] + Deg. of freedom 1 + Full point group T NOp 12 + 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 0.617765 0.617765 0.617765 + 3 1 0 -0.617765 -0.617765 0.617765 + 4 1 0 -0.617765 0.617765 -0.617765 + 5 1 0 0.617765 -0.617765 -0.617765 + --------------------------------------------------------------------- + Rotational constants (GHZ): 164.2463768 164.2463768 164.2463768 + Leave Link 202 at Thu Feb 26 17:49:37 2015, MaxMem= 536870912 cpu: 0.2 + (Enter /n/sw/g09_ekwan/g09/l301.exe) + Standard basis: MIDIx (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 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. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.6865184815 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Thu Feb 26 17:49:37 2015, MaxMem= 536870912 cpu: 0.5 + (Enter /n/sw/g09_ekwan/g09/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= 17 RedAO= T NBF= 5 4 4 4 + NBsUse= 17 1.00D-06 NBFU= 5 4 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 304 NPtTot= 38382 NUsed= 40588 NTot= 40620 + NSgBfM= 17 17 17 17 17 NAtAll= 5 5. + Leave Link 302 at Thu Feb 26 17:49:38 2015, MaxMem= 536870912 cpu: 2.5 + (Enter /n/sw/g09_ekwan/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Feb 26 17:49:38 2015, MaxMem= 536870912 cpu: 0.8 + (Enter /n/sw/g09_ekwan/g09/l401.exe) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.47D-01 ExpMax= 1.53D+02 ExpMxC= 1.53D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -40.3211260862603 + Initial guess orbital symmetries: + Occupied (A) (A) (T) (T) (T) + Virtual (A) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Thu Feb 26 17:49:39 2015, MaxMem= 536870912 cpu: 4.1 + (Enter /n/sw/g09_ekwan/g09/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 40530 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=930242. + IEnd= 60527 IEndB= 60527 NGot= 536870912 MDV= 536815679 + LenX= 536815679 LenY= 536814797 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -40.1940310450658 + DIIS: error= 7.25D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.1940310450658 IErMin= 1 ErrMin= 7.25D-02 + ErrMax= 7.25D-02 EMaxC= 1.00D-01 BMatC= 8.23D-02 BMatP= 8.23D-02 + IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + GapD= 0.426 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.03D-02 MaxDP=1.35D-01 OVMax= 1.77D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -40.1799326973914 Delta-E= 0.014098347674 Rises=F Damp=F + DIIS: error= 7.18D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -40.1940310450658 IErMin= 2 ErrMin= 7.18D-02 + ErrMax= 7.18D-02 EMaxC= 1.00D-01 BMatC= 9.10D-02 BMatP= 8.23D-02 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.537D+00 0.463D+00 + Coeff: 0.537D+00 0.463D+00 + Gap= 0.498 Goal= None Shift= 0.000 + RMSDP=1.55D-02 MaxDP=6.53D-02 DE= 1.41D-02 OVMax= 8.25D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -40.2799378246871 Delta-E= -0.100005127296 Rises=F Damp=F + DIIS: error= 2.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2799378246871 IErMin= 3 ErrMin= 2.76D-03 + ErrMax= 2.76D-03 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.23D-02 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 + Coeff-Com: 0.109D-01-0.284D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.106D-01-0.277D-01 0.102D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=4.74D-04 MaxDP=3.38D-03 DE=-1.00D-01 OVMax= 2.62D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -40.2800665456801 Delta-E= -0.000128720993 Rises=F Damp=F + DIIS: error= 6.76D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2800665456801 IErMin= 4 ErrMin= 6.76D-05 + ErrMax= 6.76D-05 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 1.33D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-02-0.749D-03 0.282D-01 0.971D+00 + Coeff: 0.118D-02-0.749D-03 0.282D-01 0.971D+00 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=9.42D-05 DE=-1.29D-04 OVMax= 7.48D-05 + + Cycle 5 Pass 0 IDiag 1: + E= -40.2800666229795 Delta-E= -0.000000077299 Rises=F Damp=F + DIIS: error= 5.05D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.2800666229795 IErMin= 5 ErrMin= 5.05D-06 + ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 6.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.469D-04 0.559D-04-0.389D-02-0.194D-01 0.102D+01 + Coeff: -0.469D-04 0.559D-04-0.389D-02-0.194D-01 0.102D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=8.13D-07 MaxDP=9.30D-06 DE=-7.73D-08 OVMax= 5.67D-06 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -40.2800329188356 Delta-E= 0.000033704144 Rises=F Damp=F + DIIS: error= 9.42D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2800329188356 IErMin= 1 ErrMin= 9.42D-06 + ErrMax= 9.42D-06 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 2.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=8.13D-07 MaxDP=9.30D-06 DE= 3.37D-05 OVMax= 2.50D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -40.2800329227329 Delta-E= -0.000000003897 Rises=F Damp=F + DIIS: error= 1.69D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.2800329227329 IErMin= 2 ErrMin= 1.69D-06 + ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 2.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-02 0.100D+01 + Coeff: -0.476D-02 0.100D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=5.15D-07 MaxDP=4.70D-06 DE=-3.90D-09 OVMax= 2.60D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -40.2800329227347 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.69D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2800329227347 IErMin= 3 ErrMin= 1.69D-06 + ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 5.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.620D-02 0.487D+00 0.519D+00 + Coeff: -0.620D-02 0.487D+00 0.519D+00 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=3.51D-07 MaxDP=1.72D-06 DE=-1.82D-12 OVMax= 2.02D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -40.2800329227820 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 1.52D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2800329227820 IErMin= 4 ErrMin= 1.52D-07 + ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 4.08D-13 BMatP= 4.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-02 0.538D-03 0.838D-01 0.917D+00 + Coeff: -0.140D-02 0.538D-03 0.838D-01 0.917D+00 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=2.90D-08 MaxDP=2.07D-07 DE=-4.73D-11 OVMax= 1.59D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -40.2800329227825 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.33D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.2800329227825 IErMin= 5 ErrMin= 3.33D-09 + ErrMax= 3.33D-09 EMaxC= 1.00D-01 BMatC= 1.53D-16 BMatP= 4.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D-04-0.935D-03-0.241D-02 0.219D-02 0.100D+01 + Coeff: 0.410D-04-0.935D-03-0.241D-02 0.219D-02 0.100D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=8.70D-10 MaxDP=2.86D-09 DE=-4.19D-13 OVMax= 4.83D-09 + + SCF Done: E(RB3LYP) = -40.2800329228 A.U. after 10 cycles + Convg = 0.8700D-09 -V/T = 2.0149 + KE= 3.969038156618D+01 PE=-1.196537250202D+02 EE= 2.599679204975D+01 + Leave Link 502 at Thu Feb 26 17:49:43 2015, MaxMem= 536870912 cpu: 19.0 + (Enter /n/sw/g09_ekwan/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (T) (T) (T) + Virtual (A) (T) (T) (T) (T) (T) (T) (A) (A) (T) (T) (T) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.09108 -0.70205 -0.39470 -0.39470 -0.39470 + Alpha virt. eigenvalues -- 0.11107 0.18125 0.18125 0.18125 0.64230 + Alpha virt. eigenvalues -- 0.64230 0.64230 0.91165 0.93451 0.98082 + Alpha virt. eigenvalues -- 0.98082 0.98082 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.106846 0.383840 0.383840 0.383840 0.383840 + 2 H 0.383840 0.532833 -0.025741 -0.025741 -0.025741 + 3 H 0.383840 -0.025741 0.532833 -0.025741 -0.025741 + 4 H 0.383840 -0.025741 -0.025741 0.532833 -0.025741 + 5 H 0.383840 -0.025741 -0.025741 -0.025741 0.532833 + Mulliken atomic charges: + 1 + 1 C -0.642206 + 2 H 0.160551 + 3 H 0.160551 + 4 H 0.160551 + 5 H 0.160551 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 34.8279 + 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= -8.2827 YY= -8.2827 ZZ= -8.2827 + 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= 0.6014 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.0993 YYYY= -15.0993 ZZZZ= -15.0993 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.6482 XXZZ= -4.6482 YYZZ= -4.6482 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.368651848151D+01 E-N=-1.196537249475D+02 KE= 3.969038156618D+01 + Symmetry A KE= 3.387698446088D+01 + Symmetry B1 KE= 1.937799035099D+00 + Symmetry B2 KE= 1.937799035099D+00 + Symmetry B3 KE= 1.937799035099D+00 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Feb 26 17:49:44 2015, MaxMem= 536870912 cpu: 2.9 + (Enter /n/sw/g09_ekwan/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu Feb 26 17:49:44 2015, MaxMem= 536870912 cpu: 2.5 + (Enter /n/sw/g09_ekwan/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Feb 26 17:49:44 2015, MaxMem= 536870912 cpu: 0.1 + (Enter /n/sw/g09_ekwan/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Thu Feb 26 17:49:45 2015, MaxMem= 536870912 cpu: 1.8 + (Enter /n/sw/g09_ekwan/g09/l716.exe) + Dipole = 8.88178420D-16 4.44089210D-16 4.44089210D-16 + ***** 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 0.006628035 -0.018747636 -0.000000017 + 3 1 0.006628389 0.009373688 0.016235859 + 4 1 0.006628362 0.009373707 -0.016235859 + 5 1 -0.019884786 0.000000241 0.000000017 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019884786 RMS 0.010268459 + Leave Link 716 at Thu Feb 26 17:49:45 2015, MaxMem= 536870912 cpu: 0.1 + (Enter /n/sw/g09_ekwan/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.019884786 RMS 0.010628865 + Search for a local minimum. + Step number 1 out of a maximum of 24 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10629D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.37230 + R2 0.00000 0.37230 + R3 0.00000 0.00000 0.37230 + R4 0.00000 0.00000 0.00000 0.37230 + A1 0.00000 0.00000 0.00000 0.00000 0.16000 + A2 0.00000 0.00000 0.00000 0.00000 0.00000 + A3 0.00000 0.00000 0.00000 0.00000 0.00000 + A4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 0.00000 0.00000 0.00000 0.00000 0.00000 + A6 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A2 A3 A4 A5 A6 + A2 0.16000 + A3 0.00000 0.16000 + A4 0.00000 0.00000 0.16000 + A5 0.00000 0.00000 0.00000 0.16000 + A6 0.00000 0.00000 0.00000 0.00000 0.16000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 D2 D3 D4 + D1 0.00499 + D2 0.00000 0.00499 + D3 0.00000 0.00000 0.00499 + D4 0.00000 0.00000 0.00000 0.00499 + Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 + Eigenvalues --- 0.37230 0.37230 0.37230 0.372301000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.20083125D-03 EMin= 5.26881002D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02823057 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 6.27D-14 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.02201 0.01988 0.00000 0.05281 0.05281 2.07482 + R2 2.02201 0.01988 0.00000 0.05281 0.05281 2.07482 + R3 2.02201 0.01988 0.00000 0.05281 0.05281 2.07482 + R4 2.02201 0.01988 0.00000 0.05281 0.05281 2.07482 + A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + Item Value Threshold Converged? + Maximum Force 0.019885 0.000450 NO + RMS Force 0.010629 0.000300 NO + Maximum Displacement 0.052815 0.001800 NO + RMS Displacement 0.028231 0.001200 NO + Predicted change in Energy=-2.123848D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Feb 26 17:49:46 2015, MaxMem= 536870912 cpu: 6.1 + (Enter /n/sw/g09_ekwan/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.480000 2.013333 0.000000 + 2 1 0 -0.114030 0.978173 -0.000001 + 3 1 0 -0.114010 2.530906 0.896471 + 4 1 0 -0.114012 2.530907 -0.896471 + 5 1 0 -1.577948 2.013347 0.000001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.097948 0.000000 + 3 H 1.097948 1.792942 0.000000 + 4 H 1.097948 1.792942 1.792942 0.000000 + 5 H 1.097948 1.792942 1.792942 1.792942 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Omega: Change in point group or standard orientation. + + Old FWG=T [O(C1),4C3(H1)] + New FWG=TD [O(C1),4C3(H1)] + 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 0.633901 0.633901 0.633901 + 3 1 0 -0.633901 -0.633901 0.633901 + 4 1 0 -0.633901 0.633901 -0.633901 + 5 1 0 0.633901 -0.633901 -0.633901 + --------------------------------------------------------------------- + Rotational constants (GHZ): 155.9910205 155.9910205 155.9910205 + Leave Link 202 at Thu Feb 26 17:49:46 2015, MaxMem= 536870912 cpu: 0.3 + (Enter /n/sw/g09_ekwan/g09/l301.exe) + Standard basis: MIDIx (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 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. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.3381282462 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Thu Feb 26 17:49:46 2015, MaxMem= 536870912 cpu: 0.3 + (Enter /n/sw/g09_ekwan/g09/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= 17 RedAO= T NBF= 5 4 4 4 + NBsUse= 17 1.00D-06 NBFU= 5 4 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 304 NPtTot= 38382 NUsed= 40588 NTot= 40620 + NSgBfM= 17 17 17 17 17 NAtAll= 5 5. + Leave Link 302 at Thu Feb 26 17:49:47 2015, MaxMem= 536870912 cpu: 2.0 + (Enter /n/sw/g09_ekwan/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Feb 26 17:49:47 2015, MaxMem= 536870912 cpu: 0.6 + (Enter /n/sw/g09_ekwan/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) + (T2) (T2) + The electronic state of the initial guess is 1-A1. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.47D-01 ExpMax= 1.53D+02 ExpMxC= 1.53D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -40.3132258761167 + Leave Link 401 at Thu Feb 26 17:49:49 2015, MaxMem= 536870912 cpu: 7.8 + (Enter /n/sw/g09_ekwan/g09/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 40530 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=930398. + IEnd= 60683 IEndB= 60683 NGot= 536870912 MDV= 536815523 + LenX= 536815523 LenY= 536814641 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -40.2816764059518 + DIIS: error= 3.80D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2816764059518 IErMin= 1 ErrMin= 3.80D-03 + ErrMax= 3.80D-03 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 3.79D-04 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.492 Goal= None Shift= 0.000 + GapD= 0.492 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.77D-03 MaxDP=7.13D-03 OVMax= 9.95D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -40.2818555832908 Delta-E= -0.000179177339 Rises=F Damp=F + DIIS: error= 3.77D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.2818555832908 IErMin= 2 ErrMin= 3.77D-03 + ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 3.79D-04 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 + Coeff-Com: 0.432D+00 0.568D+00 + Coeff-En: 0.312D+00 0.688D+00 + Coeff: 0.427D+00 0.573D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=9.21D-04 MaxDP=4.58D-03 DE=-1.79D-04 OVMax= 5.31D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -40.2820927418788 Delta-E= -0.000237158588 Rises=F Damp=F + DIIS: error= 9.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2820927418788 IErMin= 3 ErrMin= 9.16D-04 + ErrMax= 9.16D-04 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.41D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.16D-03 + Coeff-Com: 0.120D-01 0.198D+00 0.790D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.119D-01 0.197D+00 0.792D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=1.55D-04 MaxDP=8.22D-04 DE=-2.37D-04 OVMax= 9.51D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -40.2821066235886 Delta-E= -0.000013881710 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2821066235886 IErMin= 4 ErrMin= 6.55D-06 + ErrMax= 6.55D-06 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 1.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-02 0.195D-02 0.969D-02 0.990D+00 + Coeff: -0.124D-02 0.195D-02 0.969D-02 0.990D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=2.30D-06 MaxDP=9.37D-06 DE=-1.39D-05 OVMax= 1.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -40.2820774935084 Delta-E= 0.000029130080 Rises=F Damp=F + DIIS: error= 8.70D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2820774935084 IErMin= 1 ErrMin= 8.70D-06 + ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=2.30D-06 MaxDP=9.37D-06 DE= 2.91D-05 OVMax= 2.29D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -40.2820774970868 Delta-E= -0.000000003578 Rises=F Damp=F + DIIS: error= 1.12D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.2820774970868 IErMin= 2 ErrMin= 1.12D-06 + ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-01 0.102D+01 + Coeff: -0.221D-01 0.102D+01 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=3.50D-07 MaxDP=3.12D-06 DE=-3.58D-09 OVMax= 1.58D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -40.2820774970931 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 8.71D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2820774970931 IErMin= 3 ErrMin= 8.71D-07 + ErrMax= 8.71D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-02 0.453D+00 0.552D+00 + Coeff: -0.545D-02 0.453D+00 0.552D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=9.60D-07 DE=-6.32D-12 OVMax= 1.15D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -40.2820774971055 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2820774971055 IErMin= 4 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 1.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-02 0.110D-02 0.164D+00 0.836D+00 + Coeff: -0.130D-02 0.110D-02 0.164D+00 0.836D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=3.23D-08 MaxDP=2.18D-07 DE=-1.24D-11 OVMax= 1.80D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -40.2820774971061 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.54D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.2820774971061 IErMin= 5 ErrMin= 3.54D-09 + ErrMax= 3.54D-09 EMaxC= 1.00D-01 BMatC= 1.75D-16 BMatP= 5.02D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-04-0.108D-02-0.356D-02 0.494D-02 0.100D+01 + Coeff: 0.447D-04-0.108D-02-0.356D-02 0.494D-02 0.100D+01 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=9.05D-10 MaxDP=2.96D-09 DE=-5.12D-13 OVMax= 5.17D-09 + + SCF Done: E(RB3LYP) = -40.2820774971 A.U. after 9 cycles + Convg = 0.9049D-09 -V/T = 2.0186 + KE= 3.954481113672D+01 PE=-1.188591245685D+02 EE= 2.569410768856D+01 + Leave Link 502 at Thu Feb 26 17:49:51 2015, MaxMem= 536870912 cpu: 11.2 + (Enter /n/sw/g09_ekwan/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu Feb 26 17:49:51 2015, MaxMem= 536870912 cpu: 2.3 + (Enter /n/sw/g09_ekwan/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Feb 26 17:49:52 2015, MaxMem= 536870912 cpu: 0.1 + (Enter /n/sw/g09_ekwan/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Thu Feb 26 17:49:52 2015, MaxMem= 536870912 cpu: 1.8 + (Enter /n/sw/g09_ekwan/g09/l716.exe) + Dipole =-6.66133815D-16 0.00000000D+00-2.22044605D-16 + ***** 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 -0.000004499 0.000012727 0.000000000 + 3 1 -0.000004500 -0.000006363 -0.000011022 + 4 1 -0.000004500 -0.000006363 0.000011022 + 5 1 0.000013499 0.000000000 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000013499 RMS 0.000006971 + Leave Link 716 at Thu Feb 26 17:49:52 2015, MaxMem= 536870912 cpu: 0.1 + (Enter /n/sw/g09_ekwan/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000013499 RMS 0.000007215 + Search for a local minimum. + Step number 2 out of a maximum of 24 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .72154D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -2.04D-03 DEPred=-2.12D-03 R= 9.63D-01 + SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1689D-01 + Trust test= 9.63D-01 RLast= 1.06D-01 DXMaxT set to 3.17D-01 + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.37342 + R2 0.00111 0.37342 + R3 0.00111 0.00111 0.37342 + R4 0.00111 0.00111 0.00111 0.37342 + A1 0.00000 0.00000 0.00000 0.00000 0.16000 + A2 0.00000 0.00000 0.00000 0.00000 0.00000 + A3 0.00000 0.00000 0.00000 0.00000 0.00000 + A4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 0.00000 0.00000 0.00000 0.00000 0.00000 + A6 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A2 A3 A4 A5 A6 + A2 0.16000 + A3 0.00000 0.16000 + A4 0.00000 0.00000 0.16000 + A5 0.00000 0.00000 0.00000 0.16000 + A6 0.00000 0.00000 0.00000 0.00000 0.16000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 D2 D3 D4 + D1 0.00499 + D2 0.00000 0.00499 + D3 0.00000 0.00000 0.00499 + D4 0.00000 0.00000 0.00000 0.00499 + Use linear search instead of GDIIS. + Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 + Eigenvalues --- 0.37230 0.37230 0.37230 0.376761000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda= 0.00000000D+00 EMin= 5.26881002D-02 + Quartic linear search produced a step of -0.00073. + Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 2.74D-14 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.07482 -0.00001 -0.00004 0.00000 -0.00004 2.07478 + R2 2.07482 -0.00001 -0.00004 0.00000 -0.00004 2.07478 + R3 2.07482 -0.00001 -0.00004 0.00000 -0.00004 2.07478 + R4 2.07482 -0.00001 -0.00004 0.00000 -0.00004 2.07478 + A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + Item Value Threshold Converged? + Maximum Force 0.000013 0.000450 YES + RMS Force 0.000007 0.000300 YES + Maximum Displacement 0.000039 0.001800 YES + RMS Displacement 0.000021 0.001200 YES + Predicted change in Energy=-9.606229D-10 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0979 -DE/DX = 0.0 ! + ! R3 R(1,4) 1.0979 -DE/DX = 0.0 ! + ! R4 R(1,5) 1.0979 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! + ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! + ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! + ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! + ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! + ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 4 0.028 Angstoms. + Leave Link 103 at Thu Feb 26 17:49:53 2015, MaxMem= 536870912 cpu: 5.3 + (Enter /n/sw/g09_ekwan/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.480000 2.013333 0.000000 + 2 1 0 -0.114030 0.978173 -0.000001 + 3 1 0 -0.114010 2.530906 0.896471 + 4 1 0 -0.114012 2.530907 -0.896471 + 5 1 0 -1.577948 2.013347 0.000001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.097948 0.000000 + 3 H 1.097948 1.792942 0.000000 + 4 H 1.097948 1.792942 1.792942 0.000000 + 5 H 1.097948 1.792942 1.792942 1.792942 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 0.633901 0.633901 0.633901 + 3 1 0 -0.633901 -0.633901 0.633901 + 4 1 0 -0.633901 0.633901 -0.633901 + 5 1 0 0.633901 -0.633901 -0.633901 + --------------------------------------------------------------------- + Rotational constants (GHZ): 155.9910205 155.9910205 155.9910205 + Leave Link 202 at Thu Feb 26 17:49:53 2015, MaxMem= 536870912 cpu: 0.2 + (Enter /n/sw/g09_ekwan/g09/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 (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) + (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -10.10281 -0.69375 -0.39002 -0.39002 -0.39002 + Alpha virt. eigenvalues -- 0.10485 0.17324 0.17324 0.17324 0.65032 + Alpha virt. eigenvalues -- 0.65032 0.65032 0.87013 0.92837 0.96025 + Alpha virt. eigenvalues -- 0.96025 0.96025 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.130230 0.378250 0.378250 0.378250 0.378250 + 2 H 0.378250 0.537180 -0.025412 -0.025412 -0.025412 + 3 H 0.378250 -0.025412 0.537180 -0.025412 -0.025412 + 4 H 0.378250 -0.025412 -0.025412 0.537180 -0.025412 + 5 H 0.378250 -0.025412 -0.025412 -0.025412 0.537180 + Mulliken atomic charges: + 1 + 1 C -0.643230 + 2 H 0.160807 + 3 H 0.160807 + 4 H 0.160807 + 5 H 0.160807 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 35.8683 + 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= -8.3611 YY= -8.3611 ZZ= -8.3611 + 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= 0.6750 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.7608 YYYY= -15.7608 ZZZZ= -15.7608 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.8196 XXZZ= -4.8196 YYZZ= -4.8196 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.333812824615D+01 E-N=-1.188591244904D+02 KE= 3.954481113672D+01 + Symmetry A KE= 3.385299695663D+01 + Symmetry B1 KE= 1.897271393363D+00 + Symmetry B2 KE= 1.897271393363D+00 + Symmetry B3 KE= 1.897271393363D+00 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Feb 26 17:49:54 2015, MaxMem= 536870912 cpu: 2.2 + (Enter /n/sw/g09_ekwan/g09/l9999.exe) + 1\1\GINC-DAE23\FOpt\RB3LYP\MIDIx\C1H4\EKWAN\26-Feb-2015\0\\#p b3lyp/mi + dix opt freq=(noraman,hpmodes)\\methane\\0,1\C,-0.47999998,2.013333305 + ,0.\H,-0.1140297801,0.978173358,-0.0000009265\H,-0.1140102114,2.530906 + 0925,0.8964709712\H,-0.1140117243,2.5309071623,-0.8964709712\H,-1.5779 + 482042,2.0133466073,0.0000009265\\Version=EM64L-G09RevA.02\State=1-A1\ + HF=-40.2820775\RMSD=9.049e-10\RMSF=6.971e-06\Dipole=0.,0.,0.\Quadrupol + e=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@ + + + HICKORY, DICKORY, DOCK + TWO MICE RAN UP THE CLOCK + THE CLOCK STRUCK ONE... + THE OTHER ESCAPED WITH MINOR INJURIES. + Leave Link 9999 at Thu Feb 26 17:49:54 2015, MaxMem= 536870912 cpu: 0.3 + Job cpu time: 0 days 0 hours 1 minutes 22.5 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Feb 26 17:49:54 2015. + (Enter /n/sw/g09_ekwan/g09/l1.exe) + Link1: Proceeding to internal job step number 2. + ----------------------------------------------------------------- + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/MIDIx Freq + ----------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=20,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=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=2,18=1,28=1/1; + 7/8=11,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Thu Feb 26 17:49:54 2015, MaxMem= 536870912 cpu: 0.3 + (Enter /n/sw/g09_ekwan/g09/l101.exe) + ------- + methane + ------- + Redundant internal coordinates taken from checkpoint file: + chk.chk + Charge = 0 Multiplicity = 1 + C,0,-0.47999998,2.013333305,0. + H,0,-0.1140297801,0.978173358,-0.0000009265 + H,0,-0.1140102114,2.5309060925,0.8964709712 + H,0,-0.1140117243,2.5309071623,-0.8964709712 + H,0,-1.5779482042,2.0133466073,0.0000009265 + Recover connectivity data from disk. + 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= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Thu Feb 26 17:49:54 2015, MaxMem= 536870912 cpu: 0.6 + (Enter /n/sw/g09_ekwan/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0979 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0979 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.0979 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.0979 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! + ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Feb 26 17:49:55 2015, MaxMem= 536870912 cpu: 0.0 + (Enter /n/sw/g09_ekwan/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.480000 2.013333 0.000000 + 2 1 0 -0.114030 0.978173 -0.000001 + 3 1 0 -0.114010 2.530906 0.896471 + 4 1 0 -0.114012 2.530907 -0.896471 + 5 1 0 -1.577948 2.013347 0.000001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.097948 0.000000 + 3 H 1.097948 1.792942 0.000000 + 4 H 1.097948 1.792942 1.792942 0.000000 + 5 H 1.097948 1.792942 1.792942 1.792942 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 0.633901 0.633901 0.633901 + 3 1 0 -0.633901 -0.633901 0.633901 + 4 1 0 -0.633901 0.633901 -0.633901 + 5 1 0 0.633901 -0.633901 -0.633901 + --------------------------------------------------------------------- + Rotational constants (GHZ): 155.9910205 155.9910205 155.9910205 + Leave Link 202 at Thu Feb 26 17:49:55 2015, MaxMem= 536870912 cpu: 0.3 + (Enter /n/sw/g09_ekwan/g09/l301.exe) + Standard basis: MIDIx (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 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. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.3381282462 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Thu Feb 26 17:49:55 2015, MaxMem= 536870912 cpu: 0.3 + (Enter /n/sw/g09_ekwan/g09/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= 17 RedAO= T NBF= 5 4 4 4 + NBsUse= 17 1.00D-06 NBFU= 5 4 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 304 NPtTot= 38382 NUsed= 40588 NTot= 40620 + NSgBfM= 17 17 17 17 17 NAtAll= 5 5. + Leave Link 302 at Thu Feb 26 17:49:55 2015, MaxMem= 536870912 cpu: 1.8 + (Enter /n/sw/g09_ekwan/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Feb 26 17:49:55 2015, MaxMem= 536870912 cpu: 0.4 + (Enter /n/sw/g09_ekwan/g09/l401.exe) + Initial guess read from the checkpoint file: chk.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) + (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Feb 26 17:49:56 2015, MaxMem= 536870912 cpu: 3.3 + (Enter /n/sw/g09_ekwan/g09/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 40530 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=930398. + IEnd= 60683 IEndB= 60683 NGot= 536870912 MDV= 536815523 + LenX= 536815523 LenY= 536814641 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -40.2820774971061 + DIIS: error= 2.01D-10 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2820774971061 IErMin= 1 ErrMin= 2.01D-10 + ErrMax= 2.01D-10 EMaxC= 1.00D-01 BMatC= 3.82D-19 BMatP= 3.82D-19 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=6.03D-11 MaxDP=4.65D-10 OVMax= 4.16D-10 + + SCF Done: E(RB3LYP) = -40.2820774971 A.U. after 1 cycles + Convg = 0.6027D-10 -V/T = 2.0186 + KE= 3.954481114166D+01 PE=-1.188591244953D+02 EE= 2.569410761041D+01 + Leave Link 502 at Thu Feb 26 17:49:57 2015, MaxMem= 536870912 cpu: 2.8 + (Enter /n/sw/g09_ekwan/g09/l801.exe) + 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 + Leave Link 801 at Thu Feb 26 17:49:57 2015, MaxMem= 536870912 cpu: 0.2 + (Enter /n/sw/g09_ekwan/g09/l1101.exe) + Using compressed storage, NAtomX= 5. + Will process 6 centers per pass. + Leave Link 1101 at Thu Feb 26 17:49:57 2015, MaxMem= 536870912 cpu: 2.4 + (Enter /n/sw/g09_ekwan/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Feb 26 17:49:58 2015, MaxMem= 536870912 cpu: 0.5 + (Enter /n/sw/g09_ekwan/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 5. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 536870768. + G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + FoFDir/FoFCou used for L=0 through L=1. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Thu Feb 26 17:49:58 2015, MaxMem= 536870912 cpu: 2.6 + (Enter /n/sw/g09_ekwan/g09/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. + MDV= 536870858 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=813781. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. + 9 vectors produced by pass 0 Test12= 6.67D-16 1.11D-08 XBig12= 5.55D+00 1.31D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 6.67D-16 1.11D-08 XBig12= 4.01D-02 1.14D-01. + 9 vectors produced by pass 2 Test12= 6.67D-16 1.11D-08 XBig12= 1.60D-05 2.33D-03. + 9 vectors produced by pass 3 Test12= 6.67D-16 1.11D-08 XBig12= 4.77D-09 4.41D-05. + 7 vectors produced by pass 4 Test12= 6.67D-16 1.11D-08 XBig12= 9.41D-13 4.59D-07. + Inverted reduced A of dimension 43 with in-core refinement. + FullF1: Do perturbations 1 to 9. + Isotropic polarizability for W= 0.000000 11.38 Bohr**3. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Thu Feb 26 17:50:02 2015, MaxMem= 536870912 cpu: 16.8 + (Enter /n/sw/g09_ekwan/g09/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 (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) + (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -10.10281 -0.69375 -0.39002 -0.39002 -0.39002 + Alpha virt. eigenvalues -- 0.10485 0.17324 0.17324 0.17324 0.65032 + Alpha virt. eigenvalues -- 0.65032 0.65032 0.87013 0.92837 0.96025 + Alpha virt. eigenvalues -- 0.96025 0.96025 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.130230 0.378250 0.378250 0.378250 0.378250 + 2 H 0.378250 0.537180 -0.025412 -0.025412 -0.025412 + 3 H 0.378250 -0.025412 0.537180 -0.025412 -0.025412 + 4 H 0.378250 -0.025412 -0.025412 0.537180 -0.025412 + 5 H 0.378250 -0.025412 -0.025412 -0.025412 0.537180 + Mulliken atomic charges: + 1 + 1 C -0.643230 + 2 H 0.160807 + 3 H 0.160807 + 4 H 0.160807 + 5 H 0.160807 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.046948 + 2 H 0.011737 + 3 H 0.011737 + 4 H 0.011737 + 5 H 0.011737 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + 2 H 0.000000 + 3 H 0.000000 + 4 H 0.000000 + 5 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 35.8683 + 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= -8.3611 YY= -8.3611 ZZ= -8.3611 + 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= 0.6750 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.7608 YYYY= -15.7608 ZZZZ= -15.7608 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.8196 XXZZ= -4.8196 YYZZ= -4.8196 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.333812824615D+01 E-N=-1.188591245019D+02 KE= 3.954481114166D+01 + Symmetry A KE= 3.385299695878D+01 + Symmetry B1 KE= 1.897271394291D+00 + Symmetry B2 KE= 1.897271394291D+00 + Symmetry B3 KE= 1.897271394291D+00 + Exact polarizability: 11.377 0.000 11.377 0.000 0.000 11.377 + Approx polarizability: 13.086 0.000 13.086 0.000 0.000 13.086 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Feb 26 17:50:02 2015, MaxMem= 536870912 cpu: 2.9 + (Enter /n/sw/g09_ekwan/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu Feb 26 17:50:03 2015, MaxMem= 536870912 cpu: 2.2 + (Enter /n/sw/g09_ekwan/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Feb 26 17:50:03 2015, MaxMem= 536870912 cpu: 0.1 + (Enter /n/sw/g09_ekwan/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Thu Feb 26 17:50:04 2015, MaxMem= 536870912 cpu: 2.4 + (Enter /n/sw/g09_ekwan/g09/l716.exe) + Dipole = 1.94289029D-16-2.08166817D-16 3.19189120D-16 + Polarizability= 1.13774781D+01 1.90410273D-09 1.13774781D+01 + 1.04382936D-09 1.75797591D-09 1.13774781D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -0.0005 -0.0003 0.0007 73.5604 73.5604 73.5604 + Low frequencies --- 1412.3735 1412.3735 1412.3735 + Diagonal vibrational polarizability: + 0.3927721 0.3927721 0.3927721 + 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 4 5 + T2 T2 T2 E E + Frequencies --- 1412.3735 1412.3735 1412.3735 1609.0034 1609.0034 + Reduced masses --- 1.1826 1.1826 1.1826 1.0078 1.0078 + Force constants --- 1.3899 1.3899 1.3899 1.5373 1.5373 + IR Intensities --- 23.7637 23.7637 23.7637 0.0000 0.0000 + Coord Atom Element: + 1 1 6 0.00031 0.00034 0.12609 0.00000 0.00000 + 2 1 6 0.00911 0.12576 -0.00036 0.00000 0.00000 + 3 1 6 0.12576 -0.00911 -0.00028 0.00000 0.00000 + 1 2 1 0.24434 0.21111 -0.37650 -0.34960 -0.21082 + 2 2 1 0.20212 -0.39032 0.22984 0.35738 -0.19735 + 3 2 1 -0.35723 0.25642 0.22947 -0.00778 0.40817 + 1 3 1 -0.21303 0.24425 -0.37548 0.34960 0.21082 + 2 3 1 -0.25525 -0.35718 0.23087 -0.35738 0.19735 + 3 3 1 -0.39149 -0.20217 -0.22779 -0.00778 0.40817 + 1 4 1 0.21120 -0.24626 -0.37520 0.34960 0.21082 + 2 4 1 -0.25637 -0.35840 -0.22770 0.35738 -0.19735 + 3 4 1 -0.39037 -0.20095 0.23078 0.00778 -0.40817 + 1 5 1 -0.24617 -0.21312 -0.37417 -0.34960 -0.21082 + 2 5 1 0.20100 -0.39154 -0.22873 -0.35738 0.19735 + 3 5 1 -0.35835 0.25520 -0.22910 0.00778 -0.40817 + 6 7 8 9 + A1 T2 T2 T2 + Frequencies --- 3021.1354 3121.6678 3121.6678 3121.6678 + Reduced masses --- 1.0078 1.0985 1.0985 1.0985 + Force constants --- 5.4197 6.3071 6.3071 6.3071 + IR Intensities --- 0.0000 26.1383 26.1383 26.1383 + Coord Atom Element: + 1 1 6 0.00000 0.00030 0.00029 0.09083 + 2 1 6 0.00000 0.09072 -0.00455 -0.00029 + 3 1 6 0.00000 0.00455 0.09072 -0.00031 + 1 2 1 -0.28868 -0.31098 -0.28136 -0.26845 + 2 2 1 -0.28868 -0.28583 -0.28270 -0.29380 + 3 2 1 -0.28868 -0.30980 -0.25620 -0.29381 + 1 3 1 0.28868 -0.28139 0.30922 -0.27044 + 2 3 1 0.28868 -0.25624 0.30787 -0.29579 + 3 3 1 -0.28868 0.28274 -0.28390 0.29563 + 1 4 1 0.28868 0.27959 -0.31095 -0.27033 + 2 4 1 -0.28868 -0.25426 0.30977 0.29552 + 3 4 1 0.28868 0.28077 -0.28579 -0.29568 + 1 5 1 -0.28868 0.30918 0.27962 -0.27232 + 2 5 1 0.28868 -0.28385 -0.28081 0.29751 + 3 5 1 0.28868 -0.30783 -0.25430 0.29750 + 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 -- 1412.3735 1412.3735 1412.3735 + Red. masses -- 1.1826 1.1826 1.1826 + Frc consts -- 1.3899 1.3899 1.3899 + IR Inten -- 23.7637 23.7637 23.7637 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.01 0.13 0.00 0.13 -0.01 0.13 0.00 0.00 + 2 1 0.24 0.20 -0.36 0.21 -0.39 0.26 -0.38 0.23 0.23 + 3 1 -0.21 -0.26 -0.39 0.24 -0.36 -0.20 -0.38 0.23 -0.23 + 4 1 0.21 -0.26 -0.39 -0.25 -0.36 -0.20 -0.38 -0.23 0.23 + 5 1 -0.25 0.20 -0.36 -0.21 -0.39 0.26 -0.37 -0.23 -0.23 + 4 5 6 + E E A1 + Frequencies -- 1609.0034 1609.0034 3021.1354 + Red. masses -- 1.0078 1.0078 1.0078 + Frc consts -- 1.5373 1.5373 5.4197 + IR Inten -- 0.0000 0.0000 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 0.36 -0.01 -0.21 -0.20 0.41 -0.29 -0.29 -0.29 + 3 1 0.35 -0.36 -0.01 0.21 0.20 0.41 0.29 0.29 -0.29 + 4 1 0.35 0.36 0.01 0.21 -0.20 -0.41 0.29 -0.29 0.29 + 5 1 -0.35 -0.36 0.01 -0.21 0.20 -0.41 -0.29 0.29 0.29 + 7 8 9 + T2 T2 T2 + Frequencies -- 3121.6678 3121.6678 3121.6678 + Red. masses -- 1.0985 1.0985 1.0985 + Frc consts -- 6.3071 6.3071 6.3071 + IR Inten -- 26.1383 26.1383 26.1383 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.09 0.00 0.00 0.00 0.09 0.09 0.00 0.00 + 2 1 -0.31 -0.29 -0.31 -0.28 -0.28 -0.26 -0.27 -0.29 -0.29 + 3 1 -0.28 -0.26 0.28 0.31 0.31 -0.28 -0.27 -0.30 0.30 + 4 1 0.28 -0.25 0.28 -0.31 0.31 -0.29 -0.27 0.30 -0.30 + 5 1 0.31 -0.28 -0.31 0.28 -0.28 -0.25 -0.27 0.30 0.30 + + ------------------- + - 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 -- 11.56952 11.56952 11.56952 + X 0.04152 0.99827 -0.04152 + Y 0.70589 -0.05872 -0.70589 + Z 0.70711 0.00000 0.70711 + This molecule is a spherical top. + Rotational symmetry number 12. + Rotational temperatures (Kelvin) 7.48638 7.48638 7.48638 + Rotational constants (GHZ): 155.99102 155.99102 155.99102 + Zero-point vibrational energy 118677.1 (Joules/Mol) + 28.36451 (Kcal/Mol) + Vibrational temperatures: 2032.09 2032.09 2032.09 2314.99 2314.99 + (Kelvin) 4346.73 4491.38 4491.38 4491.38 + + Zero-point correction= 0.045202 (Hartree/Particle) + Thermal correction to Energy= 0.048062 + Thermal correction to Enthalpy= 0.049006 + Thermal correction to Gibbs Free Energy= 0.027867 + Sum of electronic and zero-point Energies= -40.236876 + Sum of electronic and thermal Energies= -40.234016 + Sum of electronic and thermal Enthalpies= -40.233072 + Sum of electronic and thermal Free Energies= -40.254210 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 30.159 6.368 44.490 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 34.261 + Rotational 0.889 2.981 10.163 + Vibrational 28.382 0.407 0.066 + Q Log10(Q) Ln(Q) + Total Bot 0.152068D-12 -12.817963 -29.514451 + Total V=0 0.940471D+08 7.973345 18.359306 + Vib (Bot) 0.162364D-20 -20.789510 -47.869615 + Vib (V=0) 0.100415D+01 0.001799 0.004142 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.252295D+07 6.401908 14.740939 + Rotational 0.371226D+02 1.569638 3.614225 + + methane + IR Spectrum + + 3 3 1 1 + 1 0 6 4 + 2 2 0 1 + 2 1 9 2 + + 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 -0.000004499 0.000012727 0.000000000 + 3 1 -0.000004500 -0.000006363 -0.000011022 + 4 1 -0.000004500 -0.000006363 0.000011022 + 5 1 0.000013499 0.000000000 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000013499 RMS 0.000006971 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.545006D+00 + 2 0.000000D+00 0.545006D+00 + 3 0.000000D+00 0.000000D+00 0.545006D+00 + 4 -0.784397D-01 0.817528D-01 0.000000D+00 0.811232D-01 + 5 0.817528D-01 -0.280778D+00 0.000000D+00 -0.917585D-01 0.308225D+00 + 6 0.000000D+00 0.000000D+00 -0.495369D-01 0.000000D+00 0.000000D+00 + 7 -0.784428D-01 -0.408780D-01 -0.708035D-01 0.382223D-02 0.551241D-02 + 8 -0.408780D-01 -0.107345D+00 -0.100128D+00 -0.120357D-01 -0.144031D-01 + 9 -0.708035D-01 -0.100128D+00 -0.222966D+00 0.583208D-03 0.114249D-02 + 10 -0.784426D-01 -0.408779D-01 0.708032D-01 0.382221D-02 0.551243D-02 + 11 -0.408779D-01 -0.107346D+00 0.100129D+00 -0.120356D-01 -0.144032D-01 + 12 0.708032D-01 0.100129D+00 -0.222966D+00 -0.583227D-03 -0.114252D-02 + 13 -0.309681D+00 0.315191D-05 0.000000D+00 -0.103278D-01 -0.101919D-02 + 14 0.315174D-05 -0.495369D-01 0.000000D+00 0.340769D-01 0.135893D-02 + 15 0.000000D+00 0.000000D+00 -0.495369D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.486829D-01 + 7 0.107142D-01 0.811266D-01 + 8 -0.275135D-01 0.458810D-01 0.113567D+00 + 9 0.821969D-03 0.794691D-01 0.112383D+00 0.243338D+00 + 10 -0.107142D-01 0.382245D-02 0.652285D-02 -0.101316D-01 0.811264D-01 + 11 0.275135D-01 0.652282D-02 0.843444D-02 -0.143278D-01 0.458809D-01 + 12 0.822019D-03 0.101315D-01 0.143278D-01 -0.220158D-01 -0.794687D-01 + 13 0.000000D+00 -0.103285D-01 0.509791D-03 0.882793D-03 -0.103284D-01 + 14 0.000000D+00 -0.170383D-01 -0.252473D-03 0.930691D-03 -0.170383D-01 + 15 -0.790005D-03 -0.295113D-01 0.931045D-03 0.822019D-03 0.295113D-01 + 11 12 13 14 15 + 11 0.113567D+00 + 12 -0.112383D+00 0.243338D+00 + 13 0.509790D-03 -0.882774D-03 0.340665D+00 + 14 -0.252471D-03 -0.930663D-03 -0.353781D-05 0.486829D-01 + 15 -0.931047D-03 0.821969D-03 0.000000D+00 0.000000D+00 0.486829D-01 + Force constants in internal coordinates: + 1 2 3 4 5 + 1 0.340665D+00 + 2 0.248171D-02 0.340665D+00 + 3 0.248171D-02 0.248171D-02 0.340665D+00 + 4 0.248171D-02 0.248171D-02 0.248171D-02 0.340665D+00 + 5 0.230532D-02 0.230532D-02 -0.144752D-02 -0.316311D-02 0.211565D-01 + 6 0.361298D-02 -0.932383D-03 0.402090D-02 -0.670150D-02 -0.917776D-02 + 7 0.706047D-02 -0.566656D-02 -0.627261D-02 0.487869D-02 -0.139421D-01 + 8 -0.932383D-03 0.361298D-02 0.402090D-02 -0.670150D-02 -0.917776D-02 + 9 -0.566656D-02 0.706047D-02 -0.627261D-02 0.487869D-02 -0.139421D-01 + 10 -0.637983D-02 -0.637983D-02 0.595093D-02 0.680873D-02 0.250833D-01 + 11 -0.446495D-02 -0.446495D-02 -0.315173D-02 0.120816D-01 -0.146709D-01 + 12 0.367702D-02 0.367702D-02 -0.945519D-02 0.210115D-02 0.883573D-02 + 13 -0.484179D-02 0.851881D-02 -0.472759D-02 0.105058D-02 0.441786D-02 + 14 -0.851881D-02 0.484179D-02 0.472759D-02 -0.105058D-02 -0.441786D-02 + 6 7 8 9 10 + 6 0.400997D-01 + 7 -0.242465D-01 0.783309D-01 + 8 -0.184456D-02 0.258589D-01 0.400997D-01 + 9 0.258589D-01 -0.376260D-01 -0.242465D-01 0.783309D-01 + 10 -0.306899D-01 -0.283752D-01 -0.306899D-01 -0.283752D-01 0.930468D-01 + 11 -0.121860D-01 0.160882D-01 -0.121860D-01 0.160882D-01 0.686659D-02 + 12 -0.102530D-01 0.785102D-02 -0.102530D-01 0.785102D-02 -0.403175D-02 + 13 -0.154704D-01 -0.895725D-03 0.521744D-02 0.874674D-02 -0.201588D-02 + 14 -0.521744D-02 -0.874674D-02 0.154704D-01 0.895725D-03 0.201588D-02 + 11 12 13 14 + 11 0.328928D-01 + 12 0.173581D-02 0.204370D-01 + 13 0.867904D-03 0.102185D-01 0.207303D-01 + 14 -0.867904D-03 -0.102185D-01 0.105118D-01 0.207303D-01 + Leave Link 716 at Thu Feb 26 17:50:04 2015, MaxMem= 536870912 cpu: 2.0 + (Enter /n/sw/g09_ekwan/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000013499 RMS 0.000007215 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.34067 + R2 0.00248 0.34067 + R3 0.00248 0.00248 0.34067 + R4 0.00248 0.00248 0.00248 0.34067 + A1 0.00231 0.00231 -0.00145 -0.00316 0.02116 + A2 0.00361 -0.00093 0.00402 -0.00670 -0.00918 + A3 0.00706 -0.00567 -0.00627 0.00488 -0.01394 + A4 -0.00093 0.00361 0.00402 -0.00670 -0.00918 + A5 -0.00567 0.00706 -0.00627 0.00488 -0.01394 + A6 -0.00638 -0.00638 0.00595 0.00681 0.02508 + D1 -0.00446 -0.00446 -0.00315 0.01208 -0.01467 + D2 0.00368 0.00368 -0.00946 0.00210 0.00884 + D3 -0.00484 0.00852 -0.00473 0.00105 0.00442 + D4 -0.00852 0.00484 0.00473 -0.00105 -0.00442 + A2 A3 A4 A5 A6 + A2 0.04010 + A3 -0.02425 0.07833 + A4 -0.00184 0.02586 0.04010 + A5 0.02586 -0.03763 -0.02425 0.07833 + A6 -0.03069 -0.02838 -0.03069 -0.02838 0.09305 + D1 -0.01219 0.01609 -0.01219 0.01609 0.00687 + D2 -0.01025 0.00785 -0.01025 0.00785 -0.00403 + D3 -0.01547 -0.00090 0.00522 0.00875 -0.00202 + D4 -0.00522 -0.00875 0.01547 0.00090 0.00202 + D1 D2 D3 D4 + D1 0.03289 + D2 0.00174 0.02044 + D3 0.00087 0.01022 0.02073 + D4 -0.00087 -0.01022 0.01051 0.02073 + Eigenvalues --- 0.04162 0.04695 0.07150 0.14045 0.14082 + Eigenvalues --- 0.33954 0.33956 0.33997 0.348111000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Angle between quadratic step and forces= 0.00 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.06D-13 for atom 2. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 + R2 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 + R3 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 + R4 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 + A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + Item Value Threshold Converged? + Maximum Force 0.000013 0.000450 YES + RMS Force 0.000007 0.000300 YES + Maximum Displacement 0.000039 0.001800 YES + RMS Displacement 0.000021 0.001200 YES + Predicted change in Energy=-1.046867D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0979 -DE/DX = 0.0 ! + ! R3 R(1,4) 1.0979 -DE/DX = 0.0 ! + ! R4 R(1,5) 1.0979 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! + ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! + ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! + ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! + ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! + ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Feb 26 17:50:05 2015, MaxMem= 536870912 cpu: 5.8 + (Enter /n/sw/g09_ekwan/g09/l9999.exe) + 1\1\GINC-DAE23\Freq\RB3LYP\MIDIx\C1H4\EKWAN\26-Feb-2015\0\\#P Geom=All + Check Guess=TCheck SCRF=Check GenChk RB3LYP/MIDIx Freq\\methane\\0,1\C + ,-0.47999998,2.013333305,0.\H,-0.1140297801,0.978173358,-0.0000009265\ + H,-0.1140102114,2.5309060925,0.8964709712\H,-0.1140117243,2.5309071623 + ,-0.8964709712\H,-1.5779482042,2.0133466073,0.0000009265\\Version=EM64 + L-G09RevA.02\State=1-A1\HF=-40.2820775\RMSD=6.027e-11\RMSF=6.971e-06\Z + eroPoint=0.0452017\Thermal=0.0480617\Dipole=0.,0.,0.\DipoleDeriv=-0.04 + 69478,0.,0.,0.,-0.0469478,0.,0.,0.,-0.0469478,0.0648907,0.0751659,0.,0 + .0751659,-0.1211447,-0.0000002,0.,-0.0000002,0.0914648,0.0648879,-0.03 + 75844,-0.0650988,-0.0375844,0.0383139,-0.0920609,-0.0650988,-0.0920609 + ,-0.0679909,0.0648881,-0.0375844,0.0650985,-0.0375844,0.0383137,0.0920 + 611,0.0650985,0.0920611,-0.0679909,-0.1477188,0.0000029,0.0000002,0.00 + 00029,0.0914648,0.,0.0000002,0.,0.0914648\Polar=11.3774781,0.,11.37747 + 81,0.,0.,11.3774781\PG=TD [O(C1),4C3(H1)]\NImag=0\\0.54500567,0.,0.545 + 00567,0.,0.,0.54500567,-0.07843974,0.08175281,0.00000007,0.08112315,0. + 08175281,-0.28077764,-0.00000021,-0.09175845,0.30822499,0.00000007,-0. + 00000021,-0.04953687,-0.00000008,0.00000023,0.04868289,-0.07844283,-0. + 04087802,-0.07080349,0.00382223,0.00551241,0.01071425,0.08112662,-0.04 + 087802,-0.10734546,-0.10012837,-0.01203566,-0.01440312,-0.02751348,0.0 + 4588104,0.11356661,-0.07080349,-0.10012837,-0.22296597,0.00058321,0.00 + 114249,0.00082197,0.07946906,0.11238298,0.24333779,-0.07844259,-0.0408 + 7794,0.07080320,0.00382221,0.00551243,-0.01071425,0.00382245,0.0065228 + 5,-0.01013157,0.08112635,-0.04087794,-0.10734570,0.10012858,-0.0120356 + 2,-0.01440315,0.02751348,0.00652282,0.00843444,-0.01432780,0.04588095, + 0.11356688,0.07080320,0.10012858,-0.22296597,-0.00058323,-0.00114252,0 + .00082202,0.01013153,0.01432782,-0.02201582,-0.07946873,-0.11238322,0. + 24333779,-0.30968051,0.00000315,0.00000022,-0.01032784,-0.00101919,0., + -0.01032847,0.00050979,0.00088279,-0.01032842,0.00050979,-0.00088277,0 + .34066525,0.00000315,-0.04953687,0.,0.03407693,0.00135893,-0.00000003, + -0.01703825,-0.00025247,0.00093069,-0.01703829,-0.00025247,-0.00093066 + ,-0.00000354,0.04868289,0.00000022,0.,-0.04953687,0.00000003,0.,-0.000 + 79000,-0.02951135,0.00093104,0.00082202,0.02951135,-0.00093105,0.00082 + 197,-0.00000025,0.,0.04868289\\0.,0.,0.,0.00000450,-0.00001273,0.,0.00 + 000450,0.00000636,0.00001102,0.00000450,0.00000636,-0.00001102,-0.0000 + 1350,0.,0.\\\@ + + + IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. + WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, + YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. + SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS + TO THE CONVINCED. + + -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA + CHILDREN OF DUNE BY FRANK HERBERT + Job cpu time: 0 days 0 hours 0 minutes 51.8 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Feb 26 17:50:05 2015. diff --git a/test/static/methane_normal.out b/test/static/methane_normal.out new file mode 100644 index 0000000..f37126a --- /dev/null +++ b/test/static/methane_normal.out @@ -0,0 +1,1660 @@ + Entering Gaussian System, Link 0=g16 + Input=methane.gjf + Output=methane.out + Initial command: + /n/sw/g16_nehalem/g16/l1.exe "/scratch/Gau-164164.inp" -scrdir="/scratch/" + Entering Link 1 = /n/sw/g16_nehalem/g16/l1.exe PID= 164165. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + 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 A.03, + 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, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 12-Jul-2020 + ****************************************** + %mem=32GB + %nprocshared=16 + Will use up to 16 processors via shared memory. + ----------------------- + #p opt freq b3lyp/midix + ----------------------- + 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=20,11=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=20,11=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; + Leave Link 1 at Sun Jul 12 15:47:34 2020, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l101.exe) + ----- + title + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + 6 0. 0. 0. + 1 -0.67573 0.85383 -0.08522 + 1 -0.39461 -0.83605 -0.58155 + 1 0.08495 -0.29382 1.0485 + 1 0.98539 0.27604 -0.38172 + + 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 Sun Jul 12 15:47:35 2020, MaxMem= 4294967296 cpu: 13.5 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0922 estimate D2E/DX2 ! + ! R2 R(1,3) 1.0922 estimate D2E/DX2 ! + ! R3 R(1,4) 1.0922 estimate D2E/DX2 ! + ! R4 R(1,5) 1.0922 estimate D2E/DX2 ! + ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! + ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! + ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! + ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! + ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! + ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! + ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! + ! D2 D(2,1,5,3) -119.9999 estimate D2E/DX2 ! + ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! + ! D4 D(3,1,5,4) -120.0001 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= 24 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jul 12 15:47:35 2020, MaxMem= 4294967296 cpu: 0.3 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/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 -0.675729 0.853830 -0.085224 + 3 1 0 -0.394611 -0.836050 -0.581552 + 4 1 0 0.084952 -0.293819 1.048501 + 5 1 0 0.985388 0.276038 -0.381725 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.092199 0.000000 + 3 H 1.092199 1.783553 0.000000 + 4 H 1.092200 1.783554 1.783555 0.000000 + 5 H 1.092199 1.783554 1.783554 1.783555 0.000000 + Fill: no match for NOp= 2 IAt= 2 RMin= 1.81D+00 + Fill: no match for NOp= 2 IAt= 3 RMin= 1.56D+00 + Fill: no match for NOp= 2 IAt= 4 RMin= 1.70D+00 + Fill: no match for NOp= 2 IAt= 5 RMin= 1.70D+00 + Error permuting atoms in Fill, NOp= 2 RMinMx= 1.81D+00 LPerm: + 1 0 0 0 0 + Symmetry turned off: + Internal error in symmetry package. + Rotational constants (GHZ): 157.6375313 157.6374798 157.6373922 + Leave Link 202 at Sun Jul 12 15:47:35 2020, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Standard basis: MIDIx (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4083338331 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Sun Jul 12 15:47:35 2020, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/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. + NBasis= 17 RedAO= T EigKep= 1.50D-02 NBF= 17 + NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 17 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 17 17 17 17 17 MxSgAt= 5 MxSgA2= 5. + Leave Link 302 at Sun Jul 12 15:47:36 2020, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jul 12 15:47:36 2020, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + ExpMin= 1.47D-01 ExpMax= 1.53D+02 ExpMxC= 1.53D+02 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 + Symmetry not used in FoFCou. + Harris En= -40.3114294532371 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Sun Jul 12 15:47:36 2020, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=13797809. + 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= 153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294953869 LenY= 4294952987 + 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. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -40.2061525072268 + DIIS: error= 6.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2061525072268 IErMin= 1 ErrMin= 6.01D-02 + ErrMax= 6.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-02 BMatP= 7.19D-02 + IDIUse=3 WtCom= 3.99D-01 WtEn= 6.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + GapD= 0.426 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.86D-02 MaxDP=1.27D-01 OVMax= 1.69D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -40.1898398744486 Delta-E= 0.016312632778 Rises=F Damp=F + DIIS: error= 6.36D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -40.2061525072268 IErMin= 1 ErrMin= 6.01D-02 + ErrMax= 6.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 7.19D-02 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.547D+00 0.453D+00 + Coeff: 0.547D+00 0.453D+00 + Gap= 0.489 Goal= None Shift= 0.000 + RMSDP=1.46D-02 MaxDP=6.17D-02 DE= 1.63D-02 OVMax= 7.89D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -40.2818019487008 Delta-E= -0.091962074252 Rises=F Damp=F + DIIS: error= 3.01D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2818019487008 IErMin= 3 ErrMin= 3.01D-03 + ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 7.19D-02 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 + Coeff-Com: 0.119D-01-0.375D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.116D-01-0.364D-01 0.102D+01 + Gap= 0.497 Goal= None Shift= 0.000 + RMSDP=5.86D-04 MaxDP=3.86D-03 DE=-9.20D-02 OVMax= 3.34D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -40.2819873770740 Delta-E= -0.000185428373 Rises=F Damp=F + DIIS: error= 4.39D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2819873770740 IErMin= 4 ErrMin= 4.39D-05 + ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 1.87D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02-0.861D-03 0.293D-01 0.970D+00 + Coeff: 0.115D-02-0.861D-03 0.293D-01 0.970D+00 + Gap= 0.497 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=6.81D-05 DE=-1.85D-04 OVMax= 5.43D-05 + + Cycle 5 Pass 0 IDiag 1: + E= -40.2819874157647 Delta-E= -0.000000038691 Rises=F Damp=F + DIIS: error= 4.91D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.2819874157647 IErMin= 5 ErrMin= 4.91D-06 + ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 3.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.534D-04 0.576D-04-0.330D-02-0.162D-01 0.102D+01 + Coeff: -0.534D-04 0.576D-04-0.330D-02-0.162D-01 0.102D+01 + Gap= 0.497 Goal= None Shift= 0.000 + RMSDP=7.09D-07 MaxDP=8.14D-06 DE=-3.87D-08 OVMax= 5.36D-06 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -40.2819875005120 Delta-E= -0.000000084747 Rises=F Damp=F + DIIS: error= 1.42D-07 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2819875005120 IErMin= 1 ErrMin= 1.42D-07 + ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-13 BMatP= 9.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.497 Goal= None Shift= 0.000 + RMSDP=7.09D-07 MaxDP=8.14D-06 DE=-8.47D-08 OVMax= 6.84D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -40.2819875005135 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.05D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.2819875005135 IErMin= 2 ErrMin= 1.05D-07 + ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 9.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D+00 0.747D+00 + Coeff: 0.253D+00 0.747D+00 + Gap= 0.497 Goal= None Shift= 0.000 + RMSDP=3.32D-08 MaxDP=1.78D-07 DE=-1.53D-12 OVMax= 2.01D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -40.2819875005136 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.22D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2819875005136 IErMin= 3 ErrMin= 6.22D-08 + ErrMax= 6.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-14 BMatP= 2.12D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.683D-02 0.361D+00 0.646D+00 + Coeff: -0.683D-02 0.361D+00 0.646D+00 + Gap= 0.497 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=6.06D-08 DE=-9.95D-14 OVMax= 8.34D-08 + + Cycle 9 Pass 1 IDiag 1: + E= -40.2819875005137 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.00D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2819875005137 IErMin= 4 ErrMin= 4.00D-09 + ErrMax= 4.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-16 BMatP= 6.98D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.623D-02 0.572D-01 0.140D+00 0.809D+00 + Coeff: -0.623D-02 0.572D-01 0.140D+00 0.809D+00 + Gap= 0.497 Goal= None Shift= 0.000 + RMSDP=1.34D-09 MaxDP=5.56D-09 DE=-1.07D-13 OVMax= 8.02D-09 + + SCF Done: E(RB3LYP) = -40.2819875005 A.U. after 9 cycles + NFock= 9 Conv=0.13D-08 -V/T= 2.0179 + KE= 3.957385567722D+01 PE=-1.190195814980D+02 EE= 2.575540448713D+01 + Leave Link 502 at Sun Jul 12 15:47:36 2020, MaxMem= 4294967296 cpu: 3.5 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -10.10042 -0.69544 -0.39097 -0.39097 -0.39097 + Alpha virt. eigenvalues -- 0.10618 0.17491 0.17491 0.17491 0.64865 + Alpha virt. eigenvalues -- 0.64865 0.64865 0.87845 0.92956 0.96432 + Alpha virt. eigenvalues -- 0.96432 0.96432 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.125651 0.379393 0.379393 0.379393 0.379393 + 2 H 0.379393 0.536259 -0.025486 -0.025486 -0.025486 + 3 H 0.379393 -0.025486 0.536259 -0.025486 -0.025486 + 4 H 0.379393 -0.025486 -0.025486 0.536259 -0.025486 + 5 H 0.379393 -0.025486 -0.025486 -0.025486 0.536259 + Mulliken charges: + 1 + 1 C -0.643224 + 2 H 0.160806 + 3 H 0.160806 + 4 H 0.160806 + 5 H 0.160806 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Electronic spatial extent (au): = 35.6531 + 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= -8.3452 YY= -8.3452 ZZ= -8.3452 + 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= 0.3863 YYY= 0.0222 ZZZ= 0.5916 XYY= -0.4511 + XXY= 0.3456 XXZ= -0.3239 XZZ= 0.0648 YZZ= -0.3678 + YYZ= -0.2678 XYZ= -0.1793 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.0775 YYYY= -15.2205 ZZZZ= -14.9081 XXXY= 0.0521 + XXXZ= -0.3040 YYYX= -0.1722 YYYZ= 0.2533 ZZZX= 0.1217 + ZZZY= -0.1910 XXYY= -4.9008 XXZZ= -5.2132 YYZZ= -5.0702 + XXYZ= -0.0623 YYXZ= 0.1823 ZZXY= 0.1201 + N-N= 1.340833383312D+01 E-N=-1.190195815615D+02 KE= 3.957385567722D+01 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jul 12 15:47:37 2020, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jul 12 15:47:37 2020, MaxMem= 4294967296 cpu: 1.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jul 12 15:47:37 2020, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 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= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sun Jul 12 15:47:37 2020, MaxMem= 4294967296 cpu: 3.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.43457916D-07 2.27059637D-07-2.11082994D-07 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000039 -0.000000033 0.000000421 + 2 1 -0.002368994 0.002993600 -0.000298992 + 3 1 -0.001383623 -0.002931125 -0.002038595 + 4 1 0.000297854 -0.001030123 0.003675568 + 5 1 0.003454724 0.000967681 -0.001338401 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003675568 RMS 0.001977329 + Leave Link 716 at Sun Jul 12 15:47:37 2020, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003829251 RMS 0.002046730 + Search for a local minimum. + Step number 1 out of a maximum of 24 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20467D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.34560 + R2 0.00000 0.34560 + R3 0.00000 0.00000 0.34560 + R4 0.00000 0.00000 0.00000 0.34560 + A1 0.00000 0.00000 0.00000 0.00000 0.16000 + A2 0.00000 0.00000 0.00000 0.00000 0.00000 + A3 0.00000 0.00000 0.00000 0.00000 0.00000 + A4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 0.00000 0.00000 0.00000 0.00000 0.00000 + A6 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A2 A3 A4 A5 A6 + A2 0.16000 + A3 0.00000 0.16000 + A4 0.00000 0.00000 0.16000 + A5 0.00000 0.00000 0.00000 0.16000 + A6 0.00000 0.00000 0.00000 0.00000 0.16000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 D2 D3 D4 + D1 0.00230 + D2 0.00000 0.00230 + D3 0.00000 0.00000 0.00230 + D4 0.00000 0.00000 0.00000 0.00230 + ITU= 0 + Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 + Eigenvalues --- 0.34560 0.34560 0.34560 0.34560 + RFO step: Lambda=-1.69615681D-04 EMin= 5.08230735D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00591940 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.06396 0.00383 0.00000 0.01107 0.01107 2.07503 + R2 2.06396 0.00383 0.00000 0.01107 0.01107 2.07503 + R3 2.06396 0.00383 0.00000 0.01107 0.01107 2.07503 + R4 2.06396 0.00383 0.00000 0.01107 0.01107 2.07503 + A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + D1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 + D2 -2.09439 0.00000 0.00000 0.00000 0.00000 -2.09439 + D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09439 + Item Value Threshold Converged? + Maximum Force 0.003829 0.000450 NO + RMS Force 0.002047 0.000300 NO + Maximum Displacement 0.010630 0.001800 NO + RMS Displacement 0.005919 0.001200 NO + Predicted change in Energy=-8.484946D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/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 -0.679355 0.858412 -0.085682 + 3 1 0 -0.396728 -0.840536 -0.584671 + 4 1 0 0.085408 -0.295396 1.054126 + 5 1 0 0.990675 0.277520 -0.383773 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.098060 0.000000 + 3 H 1.098060 1.793123 0.000000 + 4 H 1.098059 1.793125 1.793123 0.000000 + 5 H 1.098060 1.793123 1.793124 1.793124 0.000000 + Symmetry turned off by external request. + Stoichiometry CH4 + Framework group C1[X(CH4)] + Deg. of freedom 9 + Full point group C1 NOp 1 + Rotational constants (GHZ): 155.9594908 155.9594066 155.9592300 + Leave Link 202 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Standard basis: MIDIx (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.3367752790 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/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. + NBasis= 17 RedAO= T EigKep= 1.53D-02 NBF= 17 + NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 17 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 17 17 17 17 17 MxSgAt= 5 MxSgA2= 5. + Leave Link 302 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/scratch/Gau-164165.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=13797809. + 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= 153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294953869 LenY= 4294952987 + 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. + + Cycle 1 Pass 1 IDiag 1: + E= -40.2820514593474 + DIIS: error= 8.25D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2820514593474 IErMin= 1 ErrMin= 8.25D-04 + ErrMax= 8.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.25D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=3.67D-04 MaxDP=1.46D-03 OVMax= 1.94D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -40.2820590610117 Delta-E= -0.000007601664 Rises=F Damp=F + DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.2820590610117 IErMin= 2 ErrMin= 6.72D-04 + ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.61D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 + Coeff-Com: 0.434D+00 0.566D+00 + Coeff-En: 0.316D+00 0.684D+00 + Coeff: 0.434D+00 0.566D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=1.89D-04 MaxDP=9.46D-04 DE=-7.60D-06 OVMax= 1.09D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -40.2820693788476 Delta-E= -0.000010317836 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2820693788476 IErMin= 3 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 1.04D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.128D-01 0.190D+00 0.797D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.128D-01 0.189D+00 0.798D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=3.00D-05 MaxDP=1.59D-04 DE=-1.03D-05 OVMax= 1.84D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -40.2820699128001 Delta-E= -0.000000533953 Rises=F Damp=F + DIIS: error= 1.83D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2820699128001 IErMin= 4 ErrMin= 1.83D-06 + ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-11 BMatP= 5.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-02 0.256D-02 0.492D-02 0.994D+00 + Coeff: -0.122D-02 0.256D-02 0.492D-02 0.994D+00 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=6.42D-07 MaxDP=2.13D-06 DE=-5.34D-07 OVMax= 3.58D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -40.2820699129085 Delta-E= -0.000000000108 Rises=F Damp=F + DIIS: error= 1.23D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.2820699129085 IErMin= 5 ErrMin= 1.23D-07 + ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 8.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.453D-04-0.373D-03-0.837D-03-0.464D-01 0.105D+01 + Coeff: 0.453D-04-0.373D-03-0.837D-03-0.464D-01 0.105D+01 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.03D-07 DE=-1.08D-10 OVMax= 1.84D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -40.2820699129087 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.42D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.2820699129087 IErMin= 6 ErrMin= 5.42D-09 + ErrMax= 5.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-16 BMatP= 1.30D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.681D-06 0.993D-05 0.373D-04 0.112D-02-0.539D-01 0.105D+01 + Coeff: -0.681D-06 0.993D-05 0.373D-04 0.112D-02-0.539D-01 0.105D+01 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=8.86D-10 MaxDP=9.25D-09 DE=-1.56D-13 OVMax= 7.60D-09 + + SCF Done: E(RB3LYP) = -40.2820699129 A.U. after 6 cycles + NFock= 6 Conv=0.89D-09 -V/T= 2.0187 + KE= 3.954426809467D+01 PE=-1.188560422279D+02 EE= 2.569292894129D+01 + Leave Link 502 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 3.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jul 12 15:47:38 2020, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 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= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sun Jul 12 15:47:39 2020, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.72272357D-07-1.48221984D-07-1.79985674D-07 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000044 0.000000247 -0.000000027 + 2 1 0.000053772 -0.000067759 0.000006696 + 3 1 0.000031128 0.000066213 0.000046197 + 4 1 -0.000006698 0.000023358 -0.000083079 + 5 1 -0.000078246 -0.000022059 0.000030213 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000083079 RMS 0.000044743 + Leave Link 716 at Sun Jul 12 15:47:39 2020, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000086761 RMS 0.000046313 + Search for a local minimum. + Step number 2 out of a maximum of 24 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .46313D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -8.24D-05 DEPred=-8.48D-05 R= 9.71D-01 + TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6445D-02 + Trust test= 9.71D-01 RLast= 2.21D-02 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.34760 + R2 0.00200 0.34759 + R3 0.00200 0.00199 0.34759 + R4 0.00200 0.00200 0.00200 0.34760 + A1 0.00000 0.00000 0.00000 0.00000 0.16000 + A2 0.00000 0.00000 0.00000 0.00000 0.00000 + A3 0.00000 0.00000 0.00000 0.00000 0.00000 + A4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 0.00000 0.00000 0.00000 0.00000 0.00000 + A6 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A2 A3 A4 A5 A6 + A2 0.16000 + A3 0.00000 0.16000 + A4 0.00000 0.00000 0.16000 + A5 0.00000 0.00000 0.00000 0.16000 + A6 0.00000 0.00000 0.00000 0.00000 0.16000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 D2 D3 D4 + D1 0.00230 + D2 0.00000 0.00230 + D3 0.00000 0.00000 0.00230 + D4 0.00000 0.00000 0.00000 0.00230 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 + Eigenvalues --- 0.34560 0.34560 0.34560 0.35359 + RFO step: Lambda= 0.00000000D+00 EMin= 5.08230657D-02 + Quartic linear search produced a step of -0.02249. + Iteration 1 RMS(Cart)= 0.00013312 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.39D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.07503 -0.00009 -0.00025 0.00000 -0.00025 2.07478 + R2 2.07503 -0.00009 -0.00025 0.00000 -0.00025 2.07478 + R3 2.07503 -0.00009 -0.00025 0.00000 -0.00025 2.07478 + R4 2.07503 -0.00009 -0.00025 0.00000 -0.00025 2.07478 + A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 + A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + D1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 + D2 -2.09439 0.00000 0.00000 0.00000 0.00000 -2.09439 + D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D4 -2.09439 0.00000 0.00000 0.00000 0.00000 -2.09439 + Item Value Threshold Converged? + Maximum Force 0.000087 0.000450 YES + RMS Force 0.000046 0.000300 YES + Maximum Displacement 0.000239 0.001800 YES + RMS Displacement 0.000133 0.001200 YES + Predicted change in Energy=-4.245185D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0981 -DE/DX = -0.0001 ! + ! R2 R(1,3) 1.0981 -DE/DX = -0.0001 ! + ! R3 R(1,4) 1.0981 -DE/DX = -0.0001 ! + ! R4 R(1,5) 1.0981 -DE/DX = -0.0001 ! + ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 109.4713 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 109.4713 -DE/DX = 0.0 ! + ! A6 A(4,1,5) 109.4713 -DE/DX = 0.0 ! + ! D1 D(2,1,4,3) 119.9999 -DE/DX = 0.0 ! + ! D2 D(2,1,5,3) -119.9999 -DE/DX = 0.0 ! + ! D3 D(2,1,5,4) 120.0001 -DE/DX = 0.0 ! + ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Largest change from initial coordinates is atom 2 0.006 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jul 12 15:47:39 2020, MaxMem= 4294967296 cpu: 0.4 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/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 -0.679355 0.858412 -0.085682 + 3 1 0 -0.396728 -0.840536 -0.584671 + 4 1 0 0.085408 -0.295396 1.054126 + 5 1 0 0.990675 0.277520 -0.383773 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.098060 0.000000 + 3 H 1.098060 1.793123 0.000000 + 4 H 1.098059 1.793125 1.793123 0.000000 + 5 H 1.098060 1.793123 1.793124 1.793124 0.000000 + Symmetry turned off by external request. + Stoichiometry CH4 + Framework group C1[X(CH4)] + Deg. of freedom 9 + Full point group C1 NOp 1 + Rotational constants (GHZ): 155.9594908 155.9594066 155.9592300 + Leave Link 202 at Sun Jul 12 15:47:39 2020, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -10.10286 -0.69372 -0.39000 -0.39000 -0.39000 + Alpha virt. eigenvalues -- 0.10482 0.17321 0.17321 0.17321 0.65036 + Alpha virt. eigenvalues -- 0.65036 0.65036 0.86997 0.92836 0.96017 + Alpha virt. eigenvalues -- 0.96017 0.96017 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.130260 0.378229 0.378229 0.378229 0.378229 + 2 H 0.378229 0.537213 -0.025412 -0.025412 -0.025412 + 3 H 0.378229 -0.025412 0.537213 -0.025412 -0.025412 + 4 H 0.378229 -0.025412 -0.025412 0.537212 -0.025412 + 5 H 0.378229 -0.025412 -0.025412 -0.025412 0.537212 + Mulliken charges: + 1 + 1 C -0.643175 + 2 H 0.160794 + 3 H 0.160794 + 4 H 0.160794 + 5 H 0.160794 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Electronic spatial extent (au): = 35.8725 + 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= -8.3614 YY= -8.3614 ZZ= -8.3614 + 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= 0.3955 YYY= 0.0227 ZZZ= 0.6058 XYY= -0.4619 + XXY= 0.3539 XXZ= -0.3316 XZZ= 0.0664 YZZ= -0.3766 + YYZ= -0.2741 XYZ= -0.1836 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.2042 YYYY= -15.3507 ZZZZ= -15.0305 XXXY= 0.0534 + XXXZ= -0.3116 YYYX= -0.1765 YYYZ= 0.2597 ZZZX= 0.1247 + ZZZY= -0.1958 XXYY= -4.9399 XXZZ= -5.2601 YYZZ= -5.1135 + XXYZ= -0.0639 YYXZ= 0.1868 ZZXY= 0.1231 + N-N= 1.333677527901D+01 E-N=-1.188560423258D+02 KE= 3.954426809467D+01 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jul 12 15:47:39 2020, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l9999.exe) + 1\1\GINC-HOLYLOGIN04\FOpt\RB3LYP\MIDIx\C1H4\CWAGEN\12-Jul-2020\0\\#p o + pt freq b3lyp/midix\\title\\0,1\C,0.0000001718,0.000000014,0.000000373 + 7\H,-0.6793545404,0.858411865,-0.0856820252\H,-0.3967282909,-0.8405356 + 459,-0.5846714701\H,0.0854078405,-0.2953959542,1.0541261048\H,0.990674 + 7689,0.2775196911,-0.3837729631\\Version=ES64L-G16RevA.03\HF=-40.28206 + 99\RMSD=8.855e-10\RMSF=4.474e-05\Dipole=-0.0000002,-0.0000001,-0.00000 + 02\Quadrupole=0.,0.0000004,-0.0000004,0.000001,0.0000008,-0.0000028\PG + =C01 [X(C1H4)]\\@ + + + YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. + -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 + Leave Link 9999 at Sun Jul 12 15:47:39 2020, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + Job cpu time: 0 days 0 hours 0 minutes 53.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Sun Jul 12 15:47:39 2020. + (Enter /n/sw/g16_nehalem/g16/l1.exe) + Link1: Proceeding to internal job step number 2. + ----------------------------------------------------------------- + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/MIDIx Freq + ----------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=20,11=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; + Leave Link 1 at Sun Jul 12 15:47:39 2020, MaxMem= 4294967296 cpu: 0.4 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l101.exe) + Structure from the checkpoint file: "/scratch/Gau-164165.chk" + ----- + title + ----- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,0.0000001718,0.000000014,0.0000003737 + H,0,-0.6793545404,0.858411865,-0.0856820252 + H,0,-0.3967282909,-0.8405356459,-0.5846714701 + H,0,0.0854078405,-0.2953959542,1.0541261048 + H,0,0.9906747689,0.2775196911,-0.3837729631 + Recover connectivity data from disk. + 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= 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 + 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 Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 10.4 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0981 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0981 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.0981 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.0981 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 109.4713 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 109.4713 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 109.4713 calculate D2E/DX2 analytically ! + ! D1 D(2,1,4,3) 119.9999 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,3) -119.9999 calculate D2E/DX2 analytically ! + ! D3 D(2,1,5,4) 120.0001 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,4) -120.0 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 + + Leave Link 103 at Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 0.2 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/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 -0.679355 0.858412 -0.085682 + 3 1 0 -0.396728 -0.840536 -0.584671 + 4 1 0 0.085408 -0.295396 1.054126 + 5 1 0 0.990675 0.277520 -0.383773 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.098060 0.000000 + 3 H 1.098060 1.793123 0.000000 + 4 H 1.098059 1.793125 1.793123 0.000000 + 5 H 1.098060 1.793123 1.793124 1.793124 0.000000 + Stoichiometry CH4 + Framework group C1[X(CH4)] + Deg. of freedom 9 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.613916 -0.644888 -0.642621 + 3 1 0 -0.426049 -0.596817 0.817329 + 4 1 0 -0.812122 0.441045 -0.593019 + 5 1 0 0.624256 0.800659 0.418311 + --------------------------------------------------------------------- + Rotational constants (GHZ): 155.9594908 155.9594066 155.9592300 + Leave Link 202 at Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 0.4 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Standard basis: MIDIx (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 17 symmetry adapted cartesian basis functions of A symmetry. + There are 17 symmetry adapted basis functions of A symmetry. + 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.3367752790 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/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= 17 RedAO= T EigKep= 1.53D-02 NBF= 17 + NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 17 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 17 17 17 17 17 MxSgAt= 5 MxSgA2= 5. + Leave Link 302 at Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/scratch/Gau-164165.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.339272 0.691751 0.630341 -0.095109 Ang= 140.33 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=13797856. + 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= 153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4294953822 LenY= 4294952940 + 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. + + Cycle 1 Pass 1 IDiag 1: + E= -40.2820698544277 + DIIS: error= 2.55D-08 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.2820698544277 IErMin= 1 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-14 BMatP= 1.15D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.495 Goal= None Shift= 0.000 + RMSDP=7.52D-09 MaxDP=3.92D-08 OVMax= 3.08D-08 + + SCF Done: E(RB3LYP) = -40.2820698544 A.U. after 1 cycles + NFock= 1 Conv=0.75D-08 -V/T= 2.0187 + KE= 3.954426790252D+01 PE=-1.188560421337D+02 EE= 2.569292909771D+01 + Leave Link 502 at Sun Jul 12 15:47:40 2020, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 + Leave Link 801 at Sun Jul 12 15:47:41 2020, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l1101.exe) + Using compressed storage, NAtomX= 5. + Will process 6 centers per pass. + Leave Link 1101 at Sun Jul 12 15:47:41 2020, MaxMem= 4294967296 cpu: 1.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Sun Jul 12 15:47:41 2020, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/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= 4294966800. + G2DrvN: will do 6 centers at a time, making 1 passes. + 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= 0 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= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not 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 Sun Jul 12 15:47:41 2020, MaxMem= 4294967296 cpu: 3.4 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/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. + 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. + 1449 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=13746197. + 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= 153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 4294967296 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 15 vectors produced by pass 0 Test12= 3.33D-16 5.56D-09 XBig12= 5.56D+00 1.26D+00. + AX will form 15 AO Fock derivatives at one time. + 15 vectors produced by pass 1 Test12= 3.33D-16 5.56D-09 XBig12= 2.94D-02 8.24D-02. + 15 vectors produced by pass 2 Test12= 3.33D-16 5.56D-09 XBig12= 8.71D-06 1.57D-03. + 7 vectors produced by pass 3 Test12= 3.33D-16 5.56D-09 XBig12= 1.79D-09 2.91D-05. + 4 vectors produced by pass 4 Test12= 3.33D-16 5.56D-09 XBig12= 1.41D-13 2.91D-07. + InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 + Solved reduced A of dimension 56 with 15 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 11.38 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. + Leave Link 1002 at Sun Jul 12 15:47:42 2020, MaxMem= 4294967296 cpu: 6.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.10286 -0.69372 -0.39000 -0.39000 -0.39000 + Alpha virt. eigenvalues -- 0.10482 0.17321 0.17321 0.17321 0.65036 + Alpha virt. eigenvalues -- 0.65036 0.65036 0.86997 0.92836 0.96017 + Alpha virt. eigenvalues -- 0.96017 0.96017 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.130259 0.378229 0.378229 0.378229 0.378229 + 2 H 0.378229 0.537213 -0.025412 -0.025412 -0.025412 + 3 H 0.378229 -0.025412 0.537213 -0.025412 -0.025412 + 4 H 0.378229 -0.025412 -0.025412 0.537212 -0.025412 + 5 H 0.378229 -0.025412 -0.025412 -0.025412 0.537212 + Mulliken charges: + 1 + 1 C -0.643175 + 2 H 0.160794 + 3 H 0.160794 + 4 H 0.160794 + 5 H 0.160794 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + APT charges: + 1 + 1 C -0.046864 + 2 H 0.011716 + 3 H 0.011716 + 4 H 0.011716 + 5 H 0.011716 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Electronic spatial extent (au): = 35.8725 + 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= -8.3614 YY= -8.3614 ZZ= -8.3614 + 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= -0.0916 YYY= 0.0784 ZZZ= 0.0962 XYY= 0.2291 + XXY= 0.1666 XXZ= -0.2133 XZZ= -0.1374 YZZ= -0.2450 + YYZ= 0.1171 XYZ= 0.5855 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.6469 YYYY= -15.6602 ZZZZ= -15.6376 XXXY= -0.1457 + XXXZ= 0.2092 YYYX= 0.1781 YYYZ= 0.1637 ZZZX= -0.1819 + ZZZY= -0.1896 XXYY= -4.8673 XXZZ= -4.8900 YYZZ= -4.8766 + XXYZ= 0.0259 YYXZ= -0.0272 ZZXY= -0.0324 + N-N= 1.333677527901D+01 E-N=-1.188560419415D+02 KE= 3.954426790252D+01 + Exact polarizability: 11.378 0.000 11.378 0.000 0.000 11.378 + Approx polarizability: 13.089 0.000 13.089 0.000 0.000 13.089 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Jul 12 15:47:42 2020, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sun Jul 12 15:47:42 2020, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Jul 12 15:47:42 2020, MaxMem= 4294967296 cpu: 0.6 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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= 0 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 + Symmetry not used in FoFCou. + Leave Link 703 at Sun Jul 12 15:47:42 2020, MaxMem= 4294967296 cpu: 3.2 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-4.85780880D-08-1.75265646D-07 1.87027451D-07 + Polarizability= 1.13782657D+01 4.89043012D-07 1.13782532D+01 + -2.38773476D-07-5.71971527D-06 1.13782336D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -0.0008 -0.0007 0.0004 31.5113 32.2790 33.3649 + Low frequencies --- 1411.5176 1411.5274 1411.5405 + Diagonal vibrational polarizability: + 0.3927752 0.3927661 0.3927746 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 1411.5176 1411.5274 1411.5405 + Red. masses -- 1.1827 1.1827 1.1827 + Frc consts -- 1.3883 1.3883 1.3884 + IR Inten -- 23.7271 23.7272 23.7271 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.10 0.02 -0.08 -0.08 0.03 -0.09 -0.01 -0.12 -0.03 + 2 1 -0.19 -0.37 0.09 0.36 -0.11 0.47 0.29 0.30 -0.12 + 3 1 -0.24 0.23 -0.05 0.50 0.02 0.23 -0.06 0.46 0.34 + 4 1 -0.38 -0.13 0.44 -0.10 0.12 0.08 0.13 0.52 0.24 + 5 1 -0.34 0.06 0.46 0.20 -0.38 0.32 -0.30 0.17 -0.05 + 4 5 6 + A A A + Frequencies -- 1607.7919 1607.8017 3019.7230 + Red. masses -- 1.0078 1.0078 1.0078 + Frc consts -- 1.5350 1.5350 5.4146 + IR Inten -- 0.0000 0.0000 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 -0.41 -0.18 -0.21 -0.02 -0.36 0.34 0.28 -0.29 -0.29 + 3 1 0.44 0.01 0.24 0.14 -0.42 -0.23 -0.19 -0.27 0.37 + 4 1 0.32 0.08 -0.37 0.10 0.45 0.19 -0.37 0.20 -0.27 + 5 1 -0.35 0.09 0.35 -0.22 0.33 -0.30 0.28 0.36 0.19 + 7 8 9 + A A A + Frequencies -- 3119.6353 3119.6582 3119.6807 + Red. masses -- 1.0984 1.0984 1.0984 + Frc consts -- 6.2985 6.2986 6.2987 + IR Inten -- 26.1434 26.1448 26.1449 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.06 -0.06 0.06 0.06 -0.02 -0.06 0.04 -0.06 + 2 1 -0.47 0.49 0.49 -0.06 0.10 0.07 0.07 -0.08 -0.10 + 3 1 -0.09 -0.16 0.18 -0.26 -0.38 0.53 -0.18 -0.23 0.31 + 4 1 -0.09 0.04 -0.09 -0.06 0.06 -0.07 0.63 -0.34 0.45 + 5 1 0.27 0.32 0.16 -0.38 -0.49 -0.27 0.15 0.22 0.09 + + ------------------- + - 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 -- 11.57186 11.57187 11.57188 + X 1.00000 0.00000 0.00000 + Y 0.00000 1.00000 0.00000 + Z 0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 7.48488 7.48487 7.48486 + Rotational constants (GHZ): 155.95949 155.95941 155.95923 + Zero-point vibrational energy 118603.0 (Joules/Mol) + 28.34680 (Kcal/Mol) + Vibrational temperatures: 2030.86 2030.87 2030.89 2313.25 2313.27 + (Kelvin) 4344.71 4488.46 4488.49 4488.52 + + Zero-point correction= 0.045174 (Hartree/Particle) + Thermal correction to Energy= 0.048034 + Thermal correction to Enthalpy= 0.048978 + Thermal correction to Gibbs Free Energy= 0.025492 + Sum of electronic and zero-point Energies= -40.236896 + Sum of electronic and thermal Energies= -40.234036 + Sum of electronic and thermal Enthalpies= -40.233092 + Sum of electronic and thermal Free Energies= -40.256577 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 30.142 6.370 49.429 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 34.261 + Rotational 0.889 2.981 15.102 + Vibrational 28.364 0.408 0.066 + Q Log10(Q) Ln(Q) + Total Bot 0.188067D-11 -11.725687 -26.999391 + Total V=0 0.112892D+10 9.052665 20.844530 + Vib (Bot) 0.167284D-20 -20.776544 -47.839761 + Vib (V=0) 0.100417D+01 0.001807 0.004160 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.252294D+07 6.401907 14.740936 + Rotational 0.445606D+03 2.648951 6.099435 + + title + IR Spectrum + + 3 3 1 1 + 1 0 6 4 + 2 2 0 1 + 0 0 8 2 + + 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 -0.000000309 0.000000694 -0.000000524 + 2 1 0.000053472 -0.000067940 0.000007134 + 3 1 0.000031634 0.000066119 0.000046090 + 4 1 -0.000006594 0.000023216 -0.000083058 + 5 1 -0.000078203 -0.000022089 0.000030357 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000083058 RMS 0.000044744 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.544093D+00 + 2 0.305170D-05 0.544089D+00 + 3 0.000000D+00 -0.119706D-05 0.544101D+00 + 4 -0.148862D+00 0.125634D+00 -0.125401D-01 0.160211D+00 + 5 0.125634D+00 -0.208182D+00 0.158455D-01 -0.141087D+00 0.226828D+00 + 6 -0.125416D-01 0.158450D-01 -0.510149D-01 0.140831D-01 -0.177942D-01 + 7 -0.833450D-01 -0.718412D-01 -0.499722D-01 0.865537D-02 0.170902D-01 + 8 -0.718415D-01 -0.201645D+00 -0.105875D+00 -0.110591D-01 -0.198764D-01 + 9 -0.499720D-01 -0.105875D+00 -0.123084D+00 0.152075D-02 0.314218D-02 + 10 -0.510117D-01 0.543585D-02 -0.193959D-01 -0.160340D-02 0.494009D-02 + 11 0.543515D-02 -0.682367D-01 0.670856D-01 0.100765D-02 -0.685542D-02 + 12 -0.193956D-01 0.670859D-01 -0.288834D+00 0.230149D-03 -0.186687D-03 + 13 -0.260875D+00 -0.592321D-01 0.819072D-01 -0.184018D-01 -0.657792D-02 + 14 -0.592310D-01 -0.660252D-01 0.229452D-01 0.255037D-01 0.808617D-02 + 15 0.819081D-01 0.229448D-01 -0.811675D-01 -0.329384D-02 -0.100677D-02 + 6 7 8 9 10 + 6 0.503299D-01 + 7 0.127364D-01 0.866364D-01 + 8 -0.145795D-01 0.806768D-01 0.219486D+00 + 9 0.145053D-02 0.561180D-01 0.118896D+00 0.131262D+00 + 10 -0.216571D-01 -0.146654D-02 0.421353D-02 -0.121747D-01 0.503257D-01 + 11 0.269743D-01 -0.162215D-02 0.835266D-02 -0.268435D-01 -0.610440D-02 + 12 -0.131110D-02 -0.803056D-03 0.584969D-02 -0.166564D-01 0.217815D-01 + 13 0.737929D-02 -0.104802D-01 -0.198970D-02 0.450794D-02 0.375601D-02 + 14 -0.104456D-01 -0.243036D-01 -0.631719D-02 0.106797D-01 -0.848507D-02 + 15 0.545546D-03 -0.180790D-01 -0.429127D-02 0.702738D-02 0.314461D-01 + 11 12 13 14 15 + 11 0.696699D-01 + 12 -0.753366D-01 0.317398D+00 + 13 0.128375D-02 -0.181303D-02 0.286001D+00 + 14 -0.293046D-02 0.258766D-02 0.665160D-01 0.671867D-01 + 15 0.812015D-02 -0.105957D-01 -0.919814D-01 -0.257669D-01 0.841903D-01 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Force constants in internal coordinates: + 1 2 3 4 5 + 1 0.340261D+00 + 2 0.250603D-02 0.340268D+00 + 3 0.250607D-02 0.250574D-02 0.340274D+00 + 4 0.250611D-02 0.250572D-02 0.250566D-02 0.340266D+00 + 5 0.231050D-02 0.231063D-02 -0.145085D-02 -0.317019D-02 0.211221D-01 + 6 0.362124D-02 -0.934455D-03 0.402982D-02 -0.671643D-02 -0.916194D-02 + 7 0.707566D-02 -0.567919D-02 -0.628644D-02 0.488998D-02 -0.139189D-01 + 8 -0.934530D-03 0.362094D-02 0.402956D-02 -0.671591D-02 -0.916195D-02 + 9 -0.567883D-02 0.707561D-02 -0.628621D-02 0.488938D-02 -0.139194D-01 + 10 -0.639404D-02 -0.639352D-02 0.596410D-02 0.682317D-02 0.250402D-01 + 11 0.447503D-02 0.447507D-02 0.315843D-02 -0.121083D-01 0.146481D-01 + 12 -0.368516D-02 -0.368505D-02 0.947604D-02 -0.210593D-02 -0.882173D-02 + 13 0.485251D-02 -0.853748D-02 0.473811D-02 -0.105310D-02 -0.441073D-02 + 14 0.853767D-02 -0.485243D-02 -0.473793D-02 0.105283D-02 0.441100D-02 + 6 7 8 9 10 + 6 0.400358D-01 + 7 -0.242065D-01 0.782034D-01 + 8 -0.183970D-02 0.258135D-01 0.400364D-01 + 9 0.258135D-01 -0.375628D-01 -0.242073D-01 0.782056D-01 + 10 -0.306411D-01 -0.283287D-01 -0.306409D-01 -0.283295D-01 0.929000D-01 + 11 0.121692D-01 -0.160630D-01 0.121696D-01 -0.160642D-01 -0.685964D-02 + 12 0.102370D-01 -0.784006D-02 0.102375D-01 -0.784071D-02 0.402805D-02 + 13 0.154465D-01 0.895228D-03 -0.520934D-02 -0.873572D-02 0.201407D-02 + 14 0.520950D-02 0.873529D-02 -0.154468D-01 -0.895007D-03 -0.201397D-02 + 11 12 13 14 + 11 0.328446D-01 + 12 0.173361D-02 0.204068D-01 + 13 0.866902D-03 0.102033D-01 0.206996D-01 + 14 -0.866709D-03 -0.102035D-01 0.104963D-01 0.206998D-01 + Leave Link 716 at Sun Jul 12 15:47:43 2020, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000086751 RMS 0.000046313 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.34026 + R2 0.00251 0.34027 + R3 0.00251 0.00251 0.34027 + R4 0.00251 0.00251 0.00251 0.34027 + A1 0.00231 0.00231 -0.00145 -0.00317 0.02112 + A2 0.00362 -0.00093 0.00403 -0.00672 -0.00916 + A3 0.00708 -0.00568 -0.00629 0.00489 -0.01392 + A4 -0.00093 0.00362 0.00403 -0.00672 -0.00916 + A5 -0.00568 0.00708 -0.00629 0.00489 -0.01392 + A6 -0.00639 -0.00639 0.00596 0.00682 0.02504 + D1 0.00448 0.00448 0.00316 -0.01211 0.01465 + D2 -0.00369 -0.00369 0.00948 -0.00211 -0.00882 + D3 0.00485 -0.00854 0.00474 -0.00105 -0.00441 + D4 0.00854 -0.00485 -0.00474 0.00105 0.00441 + A2 A3 A4 A5 A6 + A2 0.04004 + A3 -0.02421 0.07820 + A4 -0.00184 0.02581 0.04004 + A5 0.02581 -0.03756 -0.02421 0.07821 + A6 -0.03064 -0.02833 -0.03064 -0.02833 0.09290 + D1 0.01217 -0.01606 0.01217 -0.01606 -0.00686 + D2 0.01024 -0.00784 0.01024 -0.00784 0.00403 + D3 0.01545 0.00090 -0.00521 -0.00874 0.00201 + D4 0.00521 0.00874 -0.01545 -0.00090 -0.00201 + D1 D2 D3 D4 + D1 0.03284 + D2 0.00173 0.02041 + D3 0.00087 0.01020 0.02070 + D4 -0.00087 -0.01020 0.01050 0.02070 + ITU= 0 + Eigenvalues --- 0.04156 0.04687 0.07138 0.14022 0.14059 + Eigenvalues --- 0.33913 0.33914 0.33956 0.34778 + Angle between quadratic step and forces= 0.81 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00013317 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.40D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.07503 -0.00009 0.00000 -0.00025 -0.00025 2.07478 + R2 2.07503 -0.00009 0.00000 -0.00025 -0.00025 2.07478 + R3 2.07503 -0.00009 0.00000 -0.00025 -0.00025 2.07478 + R4 2.07503 -0.00009 0.00000 -0.00025 -0.00025 2.07478 + A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 + A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + D1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 + D2 -2.09439 0.00000 0.00000 0.00000 0.00000 -2.09440 + D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D4 -2.09439 0.00000 0.00000 0.00000 0.00000 -2.09439 + Item Value Threshold Converged? + Maximum Force 0.000087 0.000450 YES + RMS Force 0.000046 0.000300 YES + Maximum Displacement 0.000240 0.001800 YES + RMS Displacement 0.000133 0.001200 YES + Predicted change in Energy=-4.317349D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0981 -DE/DX = -0.0001 ! + ! R2 R(1,3) 1.0981 -DE/DX = -0.0001 ! + ! R3 R(1,4) 1.0981 -DE/DX = -0.0001 ! + ! R4 R(1,5) 1.0981 -DE/DX = -0.0001 ! + ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 109.4713 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 109.4713 -DE/DX = 0.0 ! + ! A6 A(4,1,5) 109.4713 -DE/DX = 0.0 ! + ! D1 D(2,1,4,3) 119.9999 -DE/DX = 0.0 ! + ! D2 D(2,1,5,3) -119.9999 -DE/DX = 0.0 ! + ! D3 D(2,1,5,4) 120.0001 -DE/DX = 0.0 ! + ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Jul 12 15:47:43 2020, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l9999.exe) + + ---------------------------------------------------------------------- + + 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 0.113783D+02 0.168608D+01 0.187602D+01 + aniso 0.297771D-04 0.441251D-05 0.490958D-05 + xx 0.113782D+02 0.168608D+01 0.187602D+01 + yx 0.000000D+00 0.000000D+00 0.000000D+00 + yy 0.113783D+02 0.168608D+01 0.187602D+01 + zx 0.000000D+00 0.000000D+00 0.000000D+00 + zy -0.128656D-04 -0.190649D-05 -0.212126D-05 + zz 0.113782D+02 0.168608D+01 0.187602D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 -0.00000004 0.00000045 -0.00000064 + 1 -1.31247573 -1.58473789 -0.26790086 + 1 0.09456901 0.48672435 2.01492214 + 1 -0.66929203 1.64214574 -1.07757310 + 1 1.88719870 -0.54413259 -0.66944750 + + Electric dipole moment (dipole 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 (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 0.113783D+02 0.168608D+01 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0.08116751,-0.00329384,-0.00100677,0.00054555,-0.01807901,-0.00429127, + 0.00702738,0.03144613,0.00812015,-0.01059569,-0.09198143,-0.02576695,0 + .08419028\\0.00000031,-0.00000069,0.00000052,-0.00005347,0.00006794,-0 + .00000713,-0.00003163,-0.00006612,-0.00004609,0.00000659,-0.00002322,0 + .00008306,0.00007820,0.00002209,-0.00003036\\\@ + + + The hours that make us happy make us wise. + -- John Masefield + Job cpu time: 0 days 0 hours 0 minutes 43.2 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.0 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Sun Jul 12 15:47:43 2020. diff --git a/test/test_freqs.py b/test/test_freqs.py index 6719c76..f17cdd7 100644 --- a/test/test_freqs.py +++ b/test/test_freqs.py @@ -9,18 +9,18 @@ class TestFrequencies(unittest.TestCase): def test_read(self): - path = "test/static/gaussian_file.out" + path = "test/static/methane_normal.out" file = cctk.GaussianFile.read_file(path) mol = file.get_molecule() - self.assertEqual(len(mol.vibrational_modes), 87) - self.assertEqual(mol.vibrational_modes[-1].frequency, 3614.2603) + self.assertEqual(len(mol.vibrational_modes), 9) + self.assertEqual(mol.vibrational_modes[-1].frequency, 3119.6807) mol2 = qc.get_quasiclassical_vibration(mol) def test_qho(self): from asciichartpy import plot - path = "test/static/gaussian_file.out" + path = "test/static/methane_normal.out" file = cctk.GaussianFile.read_file(path) mol = file.get_molecule() @@ -29,6 +29,6 @@ def test_qho(self): for level in range(10): tp = mode.classical_turning_point(level=level) print(f"LEVEL {level} ({mode.energy(level):.2f} kcal.mol, turning point = {tp:.2f} Å)") - tp = 2 + tp = 5 print(plot([mode.quantum_distribution_value(x, level=level) for x in np.linspace(-1 * tp, tp, 100)], {"height": 8}))