ANHARMONIC CORRECTIONS TO VIBRATIONAL ENERGIES PETR BOUR'S PROGRAM Institute of Organic Chemistry and Biochemistry Academy of Sciences, Prague 1994-2009 File S4.OPT has been found. Options: ******** ENA3 SYMMETRY VSCF PHASE ENA2 ENAS NORMAL MODES NMDI END States read int from STATES.SCR.TXT. Quartic contribution estimated Quartic interaction up to AABC type included Quartic off-diagonals estimated everywhere Phase integrals will be computed Sparse anharmonic fields expected - limit 1.0000000000000000E-003 cm-1 4000 lowest eigenvalues will be seeked 100 - limit for multiple excitation Cut-off limit for coupling parameter: OH = 0.00000000 Machine accuracy: 1.1102230246251565E-016 S read from F.INP, low modes first, nat nm N: 3 3 9 Input orientation: 3 8 0.0000000000 0.0000000000 0.1068080000 0 0 0 0 0 0 0 0.0 1 0.0000000000 0.7850170000 -0.4272320000 0 0 0 0 0 0 0 0.0 1 0.0000000000 -0.7850170000 -0.4272320000 0 0 0 0 0 0 0 0.0 15.99900000 15.99900000 15.99900000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 7 harmonic force fields expected Dipole 0.0000 0.0000 -0.9838 au (norm = 0.9838) Atomic polar tensor found 304 99 Atomic polar tensor written into FILE.TEN Polarization Derivatives found ALPHA written into FILE.TTT Second derivatives found Force field written into FILE.FC zero point finished Dipole 0.0000 0.0000 -0.9838 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 1( 1): 9 320 Step set on the fly as 0.05000 Dipole -0.0356 -0.9833 0.0000 au (norm = 0.9839) Atomic polar tensor found 616 77 Polarization Derivatives found Second derivatives found Dipole -0.0356 -0.9833 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 2( 2): 8 633 Dipole 0.0000 0.0000 -0.9780 au (norm = 0.9780) Atomic polar tensor found 952 135 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -0.9780 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 3( 3): 7 968 Dipole 0.0000 0.0000 -0.9490 au (norm = 0.9490) Atomic polar tensor found 1269 66 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -0.9490 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 4( 1): 9 1284 Dipole 0.0356 -0.9833 0.0000 au (norm = 0.9839) Atomic polar tensor found 1580 74 Polarization Derivatives found Second derivatives found Dipole 0.0356 -0.9833 0.0000 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 5( 2): 8 1597 Dipole 0.0000 0.0000 -0.9883 au (norm = 0.9883) Atomic polar tensor found 1916 132 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -0.9883 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Point 6( 3): 7 1932 Dipole 0.0000 0.0000 -1.0162 au (norm = 1.0162) Atomic polar tensor found 2232 130 Polarization Derivatives found Second derivatives found Dipole 0.0000 0.0000 -1.0162 Polarizability 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Normal dipolar derivatives in TEN1Q.SCR TENQ nm pol der in TTQ.SCR and TTQ.TXT.SCR TTQ TTTAQ 0 lines in PROP.TXT.SCR PROP.TXT.SCR File G2.OUT with second property derivs not found. Symmetrizing cubics Largest assymetry: 7 9 9 c = 0.2509E-05 dc = 0.2897E-07 Largest constant : 8 9 9 c = 0.2206E-04 Number of normal cubics 10 Selected 10 Limit 0.0000000 Writen in CQQ.SCR.TXT 10 All normal cubics written into CQCUB.SCR Symmetrizing quartics Largest assymetry: 7 7 9 9 d = -0.2547E-06 dd = 0.1401E-08 Largest constant : 9 9 9 9 d = 0.1339E-05 number of normal quartics 18 Selected 18 Limit 0.0000000 Writen in DQQ.SCR.TXT All quartics written into DQ4.SCR S-Matrix Orthonormality Test St.AM.S=1 tol = 0.1000E-03 passed Diagonal test St.F.S=w(diag) passed Harmonic ff read from FILE.FC Harmonic calculation skipped for normal modes masses: 1 1 16.00 1 2 16.00 1 3 16.00 2 4 1.01 2 5 1.01 2 6 1.01 3 7 1.01 3 8 1.01 3 9 1.01 frequencies (cm-1): 1 0.00 2 0.00 3 0.00 4 0.00 5 0.00 6 0.00 7 1736.57 8 3991.22 9 4148.13 Projecting out zero vibrations from force field Normal mode symmetry defined from SYM.OPT Symmetry: C2V group # 1 group order: 4 # of symmetry species: 4 Character table: A1 1 1 1 1 A2 1 1 -1 -1 B1 1 -1 1 -1 B2 1 -1 -1 1 Symmetry species of normal modes: 7 1736.57 1 A1 8 3991.22 1 A1 9 4148.13 2 A2 Thermochemistry parameters -------------------------------------------------------------------------------- The harmonic limit Vibrational contributions: Internal energy 0K : U0 = 14123.05526 cal/mol Internal energy 298K : U = 14124.19472 cal/mol Entropy 298K : S = 0.00428 cal/mol/K Heat capacity 298K : C = 0.03203 cal/mol/K Partition function : Qv = 3.00023 Gibbs free energy : G = 14122.91935 cal/mol/K -------------------------------------------------------------------------------- S-Matrix Orthonormality Test St.AM.S=1 tol = 0.1000E-03 passed Diagonal test St.F.S=w(diag) passed Transformation of tensor derivatives TEN1Q.SCR found, no trafo now TENQ.SCR found, no trafo now TTTQ.SCR found, no trafo now TTTAQ.SCR found, no trafo now Phase integrals allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Mode A C D 2*E0 E1-E0 ------------------------------------------------- 7 1736.57 -377.41 -134.79 1727.99 1700.41 3 188 5 8 3991.22 1874.46 784.02 3970.93 3918.05 3 192 8 9 4148.13 0.00 822.44 4173.71 4247.34 3 184 8 deallocate FFs Phase integrals-effective potentials allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Hi(eff)=w0/2 pi^2 +(A/2)q^2+Bq+(C/6)q^3+(D/24)q^4 Mode w0 A B C D 2*E0 E1-E0 ----------------------------------------------------------- 7 1736.6 1561.5 112.5 -377.4 -134.8 1643.0 1619.9 8 3991.2 4110.6 389.6 1874.5 784.0 3906.9 3900.2 9 4148.1 4255.8 0.0 0.0 822.4 4226.6 4298.4 deallocate FFs 7 1736.57 A1 8 3991.22 A1 9 4148.13 A2 allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Cubic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -119.14 0.00 0.00 -119.14 7 1736.57 1736.57 -94.83 24.31 1760.88 24.31 8 3991.22 3991.22 -453.61 -334.47 3656.75 -334.47 9 4148.13 4148.13 -483.92 -364.78 3783.35 -364.78 -------------------------------------------------------------------------------- Quartic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -66.66 0.00 0.00 -66.66 7 1736.57 1736.57 -51.92 -104.40 1656.48 -80.09 8 3991.22 3991.22 210.18 157.70 3814.45 -176.77 9 4148.13 4148.13 209.11 156.63 3939.98 -208.15 -------------------------------------------------------------------------------- Quartic off-diagonal corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -5.88 0.00 0.00 -72.54 7 1736.57 1736.57 -8.64 -2.76 1653.72 -82.85 8 3991.22 3991.22 -25.85 -19.97 3794.48 -196.74 9 4148.13 4148.13 -26.64 -20.76 3919.22 -228.91 -------------------------------------------------------------------------------- deallocate FFs PERTURBATIONAL CALCULATION ENA2 quartic T sparse T allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Cubic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -117.07 0.00 0.00 -117.07 7 1736.57 1736.57 -93.94 23.14 1759.70 23.14 8 3991.22 3991.22 -414.98 -297.90 3693.32 -297.90 9 4148.13 4148.13 -448.49 -331.42 3816.71 -331.42 -------------------------------------------------------------------------------- Quartic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -64.59 0.00 0.00 -64.59 7 1736.57 1736.57 -51.92 -104.40 1655.30 -81.27 8 3991.22 3991.22 210.18 157.70 3851.01 -140.20 9 4148.13 4148.13 209.11 156.63 3973.34 -174.79 -------------------------------------------------------------------------------- Quartic off-diagonal corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -5.88 0.00 0.00 -70.47 7 1736.57 1736.57 -8.63 -2.75 1652.55 -84.02 8 3991.22 3991.22 -25.82 -19.95 3831.07 -160.15 9 4148.13 4148.13 -26.61 -20.73 3952.61 -195.52 -------------------------------------------------------------------------------- deallocate FFs PERTURBATIONAL CALCULATION ENA2-sparse version quartic T sparse T allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 4 ground and first excited states 9 quartic constants generated 44 states 6 cubic constants generated 8 states, 56 total Cubic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -117.07 0.00 0.00 -117.07 7 1736.57 1736.57 -93.94 23.14 1759.70 23.14 8 3991.22 3991.22 -414.98 -297.90 3693.32 -297.90 9 4148.13 4148.13 -448.49 -331.42 3816.71 -331.42 -------------------------------------------------------------------------------- Quartic corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -64.59 0.00 0.00 -64.59 7 1736.57 1736.57 -51.92 -104.40 1655.30 -81.27 8 3991.22 3991.22 210.18 157.70 3851.01 -140.20 9 4148.13 4148.13 209.11 156.63 3973.34 -174.79 -------------------------------------------------------------------------------- Quartic off-diagonal corrections -------------------------------------------------------------------------------- STATE EHAR EOLD CORRECTION DELTA NI NEW FREQ TOTAL CHANGE 0 0.00 0.00 -5.88 0.00 0.00 -70.47 7 1736.57 1736.57 -8.63 -2.75 1652.55 -84.02 8 3991.22 3991.22 -25.82 -19.95 3831.07 -160.15 9 4148.13 4148.13 -26.61 -20.73 3952.61 -195.52 -------------------------------------------------------------------------------- States to be ordered according to the symmetry 34 states of A1 symmetry. 22 states of A2 symmetry. 2 symmetry blocks found 1 : 1 - 34 2 : 35 - 56 3 FUNDAMENTALS 56 STATES IN THE HAMILTONIAN ws: STATES.SCR.TXT written deallocate FFs Properties by perturbation Coordinates from FILE.X SMATRIX from SMAT.SCR TENQ.SCR found PERTURBATIONAL CALCULATION ENA3 quartic T, sparse T, LEXCL100, N7 7, N 9 allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 Ground state Normal mode averages : 7 -0.01047 0.26502 33.49404 8 -0.21027 0.24012 13.20399 9 0.00000 0.24056 12.72769 1 0.00000000 0.00000000 0.10775012 1 0.00000000 0.79612444 -0.43470989 1 0.00000000 -0.79612444 -0.43470989 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98677 0.98677 0.00000 0.00000 -2.50811 2.50811 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98090 0.98090 0.00000 0.00000 -2.49320 2.49320 7 1736.57 cm-1 Normal mode averages : 7 0.09803 0.79986 101.08732 8 -0.16975 0.24524 13.48524 9 0.00000 0.24619 13.02552 3 0.00000000 0.00000000 0.10650759 3 0.00000000 0.79940172 -0.42484753 3 0.00000000 -0.79940172 -0.42484753 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.97623 0.97623 0.00000 0.00000 -2.48132 2.48132 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.96080 0.96080 0.00000 0.00000 -2.44210 2.44210 8 3991.22 cm-1 Normal mode averages : 7 -0.04573 0.27675 34.97617 8 -0.39392 0.70814 38.93925 9 0.00000 0.22846 12.08750 3 0.00000000 0.00000000 0.10883327 3 0.00000000 0.80449711 -0.44330725 3 0.00000000 -0.80449711 -0.44330725 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.99183 0.99183 0.00000 0.00000 -2.52097 2.52097 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98381 0.98381 0.00000 0.00000 -2.50057 2.50057 9 4148.13 cm-1 Normal mode averages : 7 -0.10419 0.27843 35.18891 8 -0.41417 0.22755 12.51256 9 0.00000 0.70933 37.52956 3 0.00000000 0.00000000 0.10949646 3 0.00000000 0.80264358 -0.44857118 3 0.00000000 -0.80264358 -0.44857118 Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.99749 0.99749 0.00000 0.00000 -2.53536 2.53536 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.99121 0.99121 0.00000 0.00000 -2.51938 2.51938 deallocate FFs EVSCF energies -------------------------------------------------------------------------------- 0 4895.58 0.00 1 6546.85 1651.27 2 8794.91 3899.33 3 8909.19 4013.61 -------------------------------------------------------------------------------- STATES.SCR.TXT found, RDST on, states read from disk cubic constants filled into vcc allocation ok CQCUB read ok 6 cubics greater than 0.0010; total 10 cubic ok Quartics read from DQ4.SCR 9 quartics greater than 0.0010; total 15 CD loaded 56 states read-in from STATES.SCR.TXT Block 1 Symmetry 1 dohim called ISTART: 1 IEND: 34 ISB: 2 Kb: 1 N7: 7 SPARSE: T Diagonal Hamiltonian: line hii harmonic quartic subst. kinetic max. hij (i<>j), j -------------------------------------------------------------------------------- 1 52.48 0.00 52.48 0.00 0.00 2 1684.65 1736.57 -51.92 0.00 0.00 3 4201.40 3991.22 210.18 0.00 0.00 4 3299.96 3473.14 -173.17 0.00 0.00 5 6480.05 6946.27 -466.22 0.00 0.00 6 8044.82 8682.84 -638.02 0.00 0.00 7 4898.43 5209.70 -311.27 0.00 0.00 8 7285.52 7464.36 -178.84 0.00 0.00 9 10302.24 10937.49 -635.25 0.00 0.00 10 5751.88 5727.79 24.10 0.00 0.00 11 8802.30 9200.92 -398.62 0.00 0.00 12 9917.12 9719.01 198.12 0.00 0.00 13 12804.18 13192.14 -387.96 0.00 0.00 14 8448.32 7982.44 465.88 0.00 0.00 15 11369.07 11455.57 -86.50 0.00 0.00 16 12793.24 11973.66 819.58 0.00 0.00 17 15550.63 15446.79 103.84 0.00 0.00 18 8764.81 8296.26 468.55 0.00 0.00 19 11638.57 11769.40 -130.82 0.00 0.00 20 10210.11 10032.83 177.29 0.00 0.00 21 13050.19 13505.96 -455.78 0.00 0.00 22 13315.87 12287.48 1028.40 0.00 0.00 23 16026.28 15760.62 265.67 0.00 0.00 24 14180.36 13710.23 470.14 0.00 0.00 25 18541.60 17701.44 840.16 0.00 0.00 26 17236.17 15964.88 1271.29 0.00 0.00 27 21777.09 19956.10 1821.00 0.00 0.00 28 17964.95 16278.70 1686.25 0.00 0.00 29 19246.89 18015.27 1231.63 0.00 0.00 30 22712.02 20269.92 2442.10 0.00 0.00 31 14679.50 14024.05 655.45 0.00 0.00 32 17888.35 16592.52 1295.83 0.00 0.00 33 19146.80 18329.09 817.72 0.00 0.00 34 22841.57 20583.74 2257.83 0.00 0.00 Hamiltonian written into 1A.SCR Cut of limit: 0.00000 cm-1 Number of elements bigger then cutoff: 353 ( 0.6%) Total number of elements : 595 Memory required : 4 kbytes Average diagonal element: 12085.51 Average off diagonal element: 266.03 H done in 0 sec Direct method - Hamiltonian read from 1A.SCR diagonalization ok 34 eigenvalues smaller than 100000.00 Time: 0.00 sec From 34 eigenvalues 34 kept 1 1 -59.40737036030988 Eigenvector 1 1 34 34 2 2 1585.403927459175 Eigenvector 2 2 34 34 3 3 3171.258826767519 Eigenvector 3 3 34 34 4 4 3795.744284079813 Eigenvector 4 4 34 34 5 5 4756.754364870857 Eigenvector 5 5 34 34 6 6 5410.980580899377 Eigenvector 6 6 34 34 7 7 6352.277790441778 Eigenvector 7 7 34 34 8 8 7041.657036522366 Eigenvector 8 8 34 34 9 9 7665.000599233117 Eigenvector 9 9 34 34 10 10 7920.137369559646 Eigenvector 10 10 34 34 11 11 8118.920791291071 Eigenvector 11 11 34 34 12 12 8667.904896803371 Eigenvector 12 12 34 34 13 13 9299.016961866173 Eigenvector 13 13 34 34 14 14 9518.070831077266 Eigenvector 14 14 34 34 15 15 10251.33881645306 Eigenvector 15 15 34 34 16 16 10986.13799816137 Eigenvector 16 16 34 34 17 17 11114.15428979359 Eigenvector 17 17 34 34 18 18 11665.20637769470 Eigenvector 18 18 34 34 19 19 11949.31737640675 Eigenvector 19 19 34 34 20 20 12745.72517793382 Eigenvector 20 20 34 34 21 21 13126.76324205336 Eigenvector 21 21 34 34 22 22 13472.09345809140 Eigenvector 22 22 34 34 23 23 13741.67864693342 Eigenvector 23 23 34 34 24 24 15803.42284496167 Eigenvector 24 24 34 34 25 25 16231.96774653535 Eigenvector 25 25 34 34 26 26 16273.49267606429 Eigenvector 26 26 34 34 27 27 16518.02324511685 Eigenvector 27 27 34 34 28 28 17031.91444737600 Eigenvector 28 28 34 34 29 29 18980.94148802578 Eigenvector 29 29 34 34 30 30 20014.98643497254 Eigenvector 30 30 34 34 31 31 21625.36009210355 Eigenvector 31 31 34 34 32 32 23658.88467647033 Eigenvector 32 32 34 34 33 33 25044.11115663420 Eigenvector 33 33 34 34 34 34 27428.19127950633 Eigenvector 34 34 34 34 deallocate FFs 34 energies saved into EEO.SCR Block 2 Symmetry 2 34 energies read in 34 states of this block finished dohim called ISTART: 35 IEND: 56 ISB: 2 Kb: 2 N7: 7 SPARSE: T Diagonal Hamiltonian: line hii harmonic quartic subst. kinetic max. hij (i<>j), j -------------------------------------------------------------------------------- 35 17858.36 17858.36 0.00 0.00 0.00 36 7621.27 7621.27 0.00 0.00 0.00 37 11094.40 11094.40 0.00 0.00 0.00 38 20113.01 20113.01 0.00 0.00 0.00 39 4148.13 4148.13 0.00 0.00 0.00 40 9875.92 9875.92 0.00 0.00 0.00 41 12130.57 12130.57 0.00 0.00 0.00 42 20426.83 20426.83 0.00 0.00 0.00 43 12444.39 12444.39 0.00 0.00 0.00 44 18172.18 18172.18 0.00 0.00 0.00 45 15917.53 15917.53 0.00 0.00 0.00 46 15603.70 15603.70 0.00 0.00 0.00 47 13349.05 13349.05 0.00 0.00 0.00 48 20740.65 20740.65 0.00 0.00 0.00 49 5884.70 5884.70 0.00 0.00 0.00 50 9357.83 9357.83 0.00 0.00 0.00 51 8139.35 8139.35 0.00 0.00 0.00 52 11612.49 11612.49 0.00 0.00 0.00 53 13867.14 13867.14 0.00 0.00 0.00 54 14180.96 14180.96 0.00 0.00 0.00 55 16121.79 16121.79 0.00 0.00 0.00 56 16435.61 16435.61 0.00 0.00 0.00 Hamiltonian written into 2A.SCR Cut of limit: 0.00000 cm-1 Number of elements bigger then cutoff: 22 ( 0.1%) Total number of elements : 253 Memory required : 0 kbytes Average diagonal element: 13413.45 Average off diagonal element: 0.00 H done in 0 sec Direct method - Hamiltonian read from 2A.SCR diagonalization ok 22 eigenvalues smaller than 100000.00 Time: 0.00 sec From 22 eigenvalues 22 kept 1 35 4148.130000000000 Eigenvector 1 35 22 22 2 36 5884.698000000000 Eigenvector 2 36 22 22 3 37 7621.266000000000 Eigenvector 3 37 22 22 4 38 8139.349000000000 Eigenvector 4 38 22 22 5 39 9357.833999999999 Eigenvector 5 39 22 22 6 40 9875.917000000001 Eigenvector 6 40 22 22 7 41 11094.40200000000 Eigenvector 7 41 22 22 8 42 11612.48500000000 Eigenvector 8 42 22 22 9 43 12130.56800000000 Eigenvector 9 43 22 22 10 44 12444.39000000000 Eigenvector 10 44 22 22 11 45 13349.05300000000 Eigenvector 11 45 22 22 12 46 13867.13600000000 Eigenvector 12 46 22 22 13 47 14180.95800000000 Eigenvector 13 47 22 22 14 48 15603.70400000000 Eigenvector 14 48 22 22 15 49 15917.52600000000 Eigenvector 15 49 22 22 16 50 16121.78700000000 Eigenvector 16 50 22 22 17 51 16435.60900000000 Eigenvector 17 51 22 22 18 52 17858.35500000000 Eigenvector 18 52 22 22 19 53 18172.17700000000 Eigenvector 19 53 22 22 20 54 20113.00599999999 Eigenvector 20 54 22 22 21 55 20426.82800000000 Eigenvector 21 55 22 22 22 56 20740.65000000000 Eigenvector 22 56 22 22 deallocate FFs 56 energies saved into EEO.SCR 56 energies read from EEO.SCR: 1 -59.41 2 1585.40 3 3171.26 4 3795.74 5 4756.75 6 5410.98 7 6352.28 8 7041.66 9 7665.00 10 7920.14 11 8118.92 12 8667.90 13 9299.02 14 9518.07 15 10251.34 16 10986.14 17 11114.15 18 11665.21 19 11949.32 20 12745.73 21 13126.76 22 13472.09 23 13741.68 24 15803.42 25 16231.97 26 16273.49 27 16518.02 28 17031.91 29 18980.94 30 20014.99 31 21625.36 32 23658.88 33 25044.11 34 27428.19 35 4148.13 36 5884.70 37 7621.27 38 8139.35 39 9357.83 40 9875.92 41 11094.40 42 11612.49 43 12130.57 44 12444.39 45 13349.05 46 13867.14 47 14180.96 48 15603.70 49 15917.53 50 16121.79 51 16435.61 52 17858.36 53 18172.18 54 20113.01 55 20426.83 56 20740.65 EIGEN.SCR written Thermochemistry Anharmonic parameters, contribution from first 0 states Not implemented yet