Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 0.000000 2.184552 1.109761 -1.891877 -1.092276 1.109761 1.891877 -1.092276 1.109761 0.000000 -2.167968 -2.472848 1.877515 1.083984 -2.472848 -1.877515 1.083984 -2.472848 0.000000 0.000000 4.089260 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.783754 0.000000 3 Ca 3.783754 3.783754 0.000000 4 Ca 5.637332 4.191826 4.191826 0.000000 5 Ca 4.191826 5.637332 4.191826 3.755030 0.000000 6 Ca 4.191826 4.191826 5.637332 3.755030 3.755030 7 Ca 3.694547 3.694547 3.694547 6.910959 6.910959 6 7 6 Ca 0.000000 7 Ca 6.910959 0.000000 SCF Done: E(RB+HF-PW91) = -4742.70086394 au E(7 atoms of Calcium) = -4742.568480 au Binding Energy = 3.6024 ev (0.5146 ev/atom) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -1.109761 -1.092276 -1.891877 2 20 0 -1.109761 -1.092276 1.891877 3 20 0 -1.109761 2.184552 0.000000 4 20 0 2.472848 1.083984 1.877515 5 20 0 2.472848 1.083984 -1.877515 6 20 0 2.472848 -2.167968 0.000000 7 20 0 -4.089260 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.783754 0.000000 3 Ca 3.783754 3.783754 0.000000 4 Ca 5.637332 4.191826 4.191826 0.000000 5 Ca 4.191826 5.637332 4.191826 3.755030 0.000000 6 Ca 4.191826 4.191826 5.637332 3.755030 3.755030 7 Ca 3.694547 3.694547 3.694547 6.910959 6.910959 6 7 6 Ca 0.000000 7 Ca 6.910959 0.000000 Interatomic angles: Stoichiometry Ca7 Framework group C3V[C3(Ca),3SGV(Ca2)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 0.000000 2.184552 1.109761 2 20 0 -1.891877 -1.092276 1.109761 3 20 0 1.891877 -1.092276 1.109761 4 20 0 0.000000 -2.167968 -2.472848 5 20 0 1.877515 1.083984 -2.472848 6 20 0 -1.877515 1.083984 -2.472848 7 20 0 0.000000 0.000000 4.089260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4450252 0.2387437 0.2387437 Isotopes: Ca-40,Ca-40,Ca-40,Ca-40,Ca-40,Ca-40,Ca-40 Standard basis: 6-311G(d) (5D, 7F) There are 162 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.034. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 273 basis functions 497 primitive gaussians 70 alpha electrons 70 beta electrons nuclear repulsion energy 1016.3200790276 Hartrees. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T NBF= 162 111 NBsUse= 273 1.00D-04 NBFU= 162 111 Initial guess read from the checkpoint file: ca7b_sym.chk Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-PW91) = -4742.70086394 A.U. after 1 cycles Convg = 0.2130D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 70 NBE= 70 NFC= 0 NFV= 0 NROrb= 273 NOA= 70 NOB= 70 NVA= 203 NVB= 203 **** Warning!!: The smallest alpha delta epsilon is 0.41856417D-01 G2DrvN: will do 7 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 12 IRICut= 12 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 12 vectors were produced by pass 6. 12 vectors were produced by pass 7. 12 vectors were produced by pass 8. 12 vectors were produced by pass 9. 7 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 1.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -145.34729-145.34729-145.34728-145.34137-145.33888 Alpha occ. eigenvalues -- -145.33888-145.33888 -15.42117 -15.42117 -15.42116 Alpha occ. eigenvalues -- -15.41470 -15.41237 -15.41237 -15.41236 -12.55345 Alpha occ. eigenvalues -- -12.55345 -12.55345 -12.55343 -12.55343 -12.55343 Alpha occ. eigenvalues -- -12.55319 -12.55319 -12.55319 -12.54713 -12.54689 Alpha occ. eigenvalues -- -12.54689 -12.54481 -12.54481 -12.54481 -12.54465 Alpha occ. eigenvalues -- -12.54465 -12.54465 -12.54439 -12.54439 -12.54439 Alpha occ. eigenvalues -- -1.80673 -1.80652 -1.80652 -1.80080 -1.79860 Alpha occ. eigenvalues -- -1.79842 -1.79842 -1.08242 -1.08111 -1.08111 Alpha occ. eigenvalues -- -1.08060 -1.08041 -1.08041 -1.07970 -1.07954 Alpha occ. eigenvalues -- -1.07954 -1.07690 -1.07489 -1.07489 -1.07475 Alpha occ. eigenvalues -- -1.07371 -1.07371 -1.07260 -1.07260 -1.07222 Alpha occ. eigenvalues -- -1.07115 -1.07108 -1.07108 -0.23852 -0.19609 Alpha occ. eigenvalues -- -0.16675 -0.16675 -0.13776 -0.11926 -0.11926 Alpha virt. eigenvalues -- -0.07740 -0.07278 -0.07278 -0.07080 -0.05534 Alpha virt. eigenvalues -- -0.05534 -0.04710 -0.04171 -0.04171 -0.03512 Alpha virt. eigenvalues -- -0.02798 -0.02798 -0.02474 -0.02449 -0.02449 Alpha virt. eigenvalues -- -0.02273 -0.02124 -0.01657 -0.01657 -0.00880 Alpha virt. eigenvalues -- -0.00880 -0.00599 -0.00599 -0.00109 0.00281 Alpha virt. eigenvalues -- 0.00510 0.00510 0.01072 0.01573 0.01573 Alpha virt. eigenvalues -- 0.01979 0.02100 0.02460 0.02513 0.02513 Alpha virt. eigenvalues -- 0.02934 0.02934 0.03078 0.03078 0.03250 Alpha virt. eigenvalues -- 0.03367 0.03367 0.03776 0.03776 0.03868 Alpha virt. eigenvalues -- 0.04036 0.04112 0.04112 0.04607 0.05039 Alpha virt. eigenvalues -- 0.05039 0.05346 0.05573 0.05573 0.06060 Alpha virt. eigenvalues -- 0.06060 0.06319 0.06499 0.06560 0.06560 Alpha virt. eigenvalues -- 0.06738 0.06738 0.06974 0.07956 0.07956 Alpha virt. eigenvalues -- 0.10232 0.10311 0.10533 0.10533 0.12056 Alpha virt. eigenvalues -- 0.12056 0.12207 0.12896 0.12896 0.13403 Alpha virt. eigenvalues -- 0.13630 0.14791 0.14791 0.14812 0.17091 Alpha virt. eigenvalues -- 0.17091 0.18600 0.18612 0.18612 0.70595 Alpha virt. eigenvalues -- 0.70679 0.70679 0.71226 0.71226 0.71461 Alpha virt. eigenvalues -- 0.71808 0.71808 0.72069 0.73081 0.73081 Alpha virt. eigenvalues -- 0.73507 0.74419 0.74419 0.76309 0.76309 Alpha virt. eigenvalues -- 0.79354 0.79354 0.80308 0.81935 0.88353 Alpha virt. eigenvalues -- 0.96223 0.96223 0.96544 0.96630 0.96630 Alpha virt. eigenvalues -- 0.98065 0.98065 0.98173 0.98216 0.99394 Alpha virt. eigenvalues -- 1.00215 1.01083 1.01083 1.01087 1.01309 Alpha virt. eigenvalues -- 1.01309 1.02075 1.02075 1.03007 1.03007 Alpha virt. eigenvalues -- 1.04198 1.07370 1.07370 1.08512 1.08675 Alpha virt. eigenvalues -- 1.08675 1.11110 1.12546 1.12546 1.12631 Alpha virt. eigenvalues -- 1.13966 1.14132 1.14132 1.14457 1.14457 Alpha virt. eigenvalues -- 1.52641 1.60729 1.62297 1.62297 1.66967 Alpha virt. eigenvalues -- 1.69510 1.69510 4.12849 4.12961 4.12961 Alpha virt. eigenvalues -- 4.13553 4.13553 4.13564 4.13603 4.13757 Alpha virt. eigenvalues -- 4.13757 4.14429 4.14429 4.14636 4.14703 Alpha virt. eigenvalues -- 4.14703 4.16551 4.16551 4.19897 4.20026 Alpha virt. eigenvalues -- 4.20026 4.22026 4.26524 14.28035 14.33470 Alpha virt. eigenvalues -- 14.34065 14.34065 14.37810 14.39920 14.39920 Alpha virt. eigenvalues -- 108.30787 108.30830 108.30830 108.31336 108.31336 Alpha virt. eigenvalues -- 108.31495 108.31632 108.31688 108.31688 108.32155 Alpha virt. eigenvalues -- 108.32155 108.32288 108.32704 108.32704 108.34050 Alpha virt. eigenvalues -- 108.34050 108.35780 108.35780 108.36451 108.37104 Alpha virt. eigenvalues -- 108.41218 317.28097 317.33579 317.34522 317.34522 Alpha virt. eigenvalues -- 317.38368 317.40473 317.40473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ca 20.979863 -0.337761 -0.337761 0.247833 -0.275769 -0.275769 2 Ca -0.337761 20.979863 -0.337761 -0.275769 0.247833 -0.275769 3 Ca -0.337761 -0.337761 20.979863 -0.275769 -0.275769 0.247833 4 Ca 0.247833 -0.275769 -0.275769 20.928681 -0.307990 -0.307990 5 Ca -0.275769 0.247833 -0.275769 -0.307990 20.928681 -0.307990 6 Ca -0.275769 -0.275769 0.247833 -0.307990 -0.307990 20.928681 7 Ca -0.044976 -0.044976 -0.044976 0.016531 0.016531 0.016531 7 1 Ca -0.044976 2 Ca -0.044976 3 Ca -0.044976 4 Ca 0.016531 5 Ca 0.016531 6 Ca 0.016531 7 Ca 20.141775 Total atomic charges: 1 1 Ca 0.044340 2 Ca 0.044340 3 Ca 0.044340 4 Ca -0.025527 5 Ca -0.025527 6 Ca -0.025527 7 Ca -0.056439 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ca 0.044340 2 Ca 0.044340 3 Ca 0.044340 4 Ca -0.025527 5 Ca -0.025527 6 Ca -0.025527 7 Ca -0.056439 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5131.0280 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.4189 Tot= 0.4189 Quadrupole moment (Debye-Ang): XX= -147.9323 YY= -147.9323 ZZ= -152.0836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 8.9668 ZZZ= 109.3434 XYY= 0.0000 XXY= -8.9668 XXZ= -14.9904 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.9904 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -2355.9830 YYYY= -2355.9830 ZZZZ= -5300.4420 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 57.3607 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -785.3277 XXZZ= -1419.0112 YYZZ= -1419.0112 XXYZ= -57.3607 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.016320079028D+03 E-N=-1.326098023368D+04 KE= 4.736408417635D+03 Symmetry A' KE= 3.165864186310D+03 Symmetry A" KE= 1.570544231325D+03 Exact polarizability: 872.442 -0.002 872.391 0.001 0.0171269.389 Approx polarizability:2423.462 0.0002423.462 0.000 0.0003814.901 Full mass-weighted force constant matrix: Low frequencies --- -0.0106 -0.0095 -0.0065 1.1025 1.1204 3.9243 Low frequencies --- 12.2403 12.2404 51.3922 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 E E A2 Frequencies -- 12.2087 12.2089 51.3922 Red. masses -- 39.9626 39.9626 39.9626 Frc consts -- 0.0035 0.0035 0.0622 IR Inten -- 0.0328 0.0328 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 20 0.34 -0.11 -0.14 0.11 0.34 0.42 0.41 0.00 0.00 2 20 0.34 -0.11 -0.29 0.11 0.34 -0.33 -0.20 0.35 0.00 3 20 0.34 -0.11 0.43 0.11 0.34 -0.09 -0.20 -0.35 0.00 4 20 -0.20 0.10 0.05 -0.07 -0.29 -0.16 0.41 0.00 0.00 5 20 -0.26 0.04 0.11 -0.13 -0.24 0.12 -0.20 0.35 0.00 6 20 -0.28 0.11 -0.16 -0.05 -0.21 0.03 -0.20 -0.35 0.00 7 20 -0.27 0.09 0.00 -0.09 -0.27 0.00 0.00 0.00 0.00 4 5 6 E E A1 Frequencies -- 57.9603 57.9608 81.2673 Red. masses -- 39.9626 39.9626 39.9626 Frc consts -- 0.0791 0.0791 0.1555 IR Inten -- 0.0042 0.0043 0.5063 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 20 0.00 -0.03 0.12 0.13 0.00 0.00 0.00 0.07 -0.26 2 20 -0.07 0.09 -0.06 0.01 -0.07 -0.11 -0.06 -0.03 -0.26 3 20 0.07 0.09 -0.06 0.01 0.07 0.11 0.06 -0.03 -0.26 4 20 0.00 0.07 0.73 0.08 0.00 -0.02 0.00 -0.01 0.42 5 20 0.00 0.08 -0.38 0.08 -0.01 -0.62 0.00 0.00 0.42 6 20 0.00 0.08 -0.34 0.08 0.00 0.64 0.00 0.00 0.42 7 20 -0.01 -0.38 0.00 -0.38 0.01 0.00 0.00 0.00 -0.49 7 8 9 E E E Frequencies -- 94.6596 94.6609 108.1317 Red. masses -- 39.9626 39.9626 39.9626 Frc consts -- 0.2110 0.2110 0.2753 IR Inten -- 0.2086 0.2084 0.3677 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 20 0.00 0.25 0.44 0.53 0.00 0.00 0.00 0.18 0.01 2 20 0.34 -0.34 -0.22 -0.06 -0.34 0.38 0.12 -0.04 0.00 3 20 -0.34 -0.33 -0.22 -0.06 0.34 -0.38 -0.13 -0.03 -0.01 4 20 0.00 -0.06 0.16 -0.10 0.00 0.00 0.02 0.54 0.01 5 20 -0.07 0.06 -0.08 0.02 0.07 0.14 0.47 -0.32 -0.01 6 20 0.07 0.06 -0.08 0.02 -0.07 -0.14 -0.49 -0.28 -0.01 7 20 0.00 0.37 0.00 -0.37 0.00 0.00 0.00 -0.06 0.00 10 11 12 E ?A ?A Frequencies -- 108.1317 122.4505 122.6815 Red. masses -- 39.9626 39.9626 39.9626 Frc consts -- 0.2753 0.3530 0.3544 IR Inten -- 0.3679 0.2087 0.4087 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 20 0.10 -0.01 0.00 0.00 0.44 0.19 0.01 0.52 -0.42 2 20 -0.11 -0.12 0.01 -0.38 -0.22 0.19 0.32 -0.08 0.19 3 20 -0.10 0.12 -0.01 0.38 -0.22 0.19 -0.35 -0.05 0.22 4 20 0.57 -0.02 0.00 0.00 0.25 -0.08 -0.01 -0.11 -0.01 5 20 -0.28 -0.47 0.01 -0.22 -0.12 -0.08 -0.10 0.07 0.00 6 20 -0.24 0.49 -0.01 0.22 -0.12 -0.08 0.11 0.06 0.00 7 20 0.06 0.00 0.00 0.00 0.00 -0.34 0.02 -0.42 0.00 13 14 15 ?A A1 A1 Frequencies -- 122.6820 129.6674 156.1983 Red. masses -- 39.9626 39.9626 39.9626 Frc consts -- 0.3544 0.3959 0.5745 IR Inten -- 0.4083 0.0087 1.0749 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 20 -0.26 0.02 -0.02 0.00 -0.25 -0.05 0.00 -0.27 0.29 2 20 0.34 0.34 0.37 0.22 0.13 -0.05 0.23 0.14 0.29 3 20 0.31 -0.34 -0.36 -0.22 0.13 -0.05 -0.23 0.14 0.29 4 20 0.13 0.00 0.00 0.00 0.51 0.03 0.00 -0.08 -0.05 5 20 -0.06 -0.10 0.01 -0.45 -0.26 0.03 0.07 0.04 -0.05 6 20 -0.05 0.11 -0.01 0.45 -0.26 0.03 -0.07 0.04 -0.05 7 20 -0.42 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 20 and mass 39.96259 Atom 2 has atomic number 20 and mass 39.96259 Atom 3 has atomic number 20 and mass 39.96259 Atom 4 has atomic number 20 and mass 39.96259 Atom 5 has atomic number 20 and mass 39.96259 Atom 6 has atomic number 20 and mass 39.96259 Atom 7 has atomic number 20 and mass 39.96259 Molecular mass: 279.73813 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 4055.368127559.325667559.32566 X 0.00000 -0.64437 0.76471 Y 0.00000 0.76471 0.64437 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS A PROLATE SYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 3. WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION MAY CAUSE SIGNIFICANT ERROR ROTATIONAL TEMPERATURES (KELVIN) 0.02136 0.01146 0.01146 ROTATIONAL CONSTANTS (GHZ) 0.44503 0.23874 0.23874 Zero-point vibrational energy 7968.7 (Joules/Mol) 1.90456 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 15 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 17.57 17.57 73.94 83.39 83.39 (KELVIN) 116.92 136.19 136.20 155.58 155.58 176.18 176.51 176.51 186.56 224.73 Zero-point correction= 0.003035 (Hartree/Particle) Thermal correction to Energy= 0.017258 Thermal correction to Enthalpy= 0.018202 Thermal correction to Gibbs Free Energy= -0.046302 Sum of electronic and zero-point Energies= -4742.697829 Sum of electronic and thermal Energies= -4742.683606 Sum of electronic and thermal Enthalpies= -4742.682662 Sum of electronic and thermal Free Energies= -4742.747166 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 10.829 35.224 135.760 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 42.785 ROTATIONAL 0.889 2.981 31.621 VIBRATIONAL 9.052 29.263 61.354 VIBRATION 1 0.593 1.987 7.615 VIBRATION 2 0.593 1.987 7.615 VIBRATION 3 0.596 1.977 4.763 VIBRATION 4 0.596 1.974 4.525 VIBRATION 5 0.596 1.974 4.525 VIBRATION 6 0.600 1.962 3.860 VIBRATION 7 0.603 1.953 3.561 VIBRATION 8 0.603 1.953 3.561 VIBRATION 9 0.606 1.943 3.302 VIBRATION 10 0.606 1.943 3.302 VIBRATION 11 0.610 1.930 3.061 VIBRATION 12 0.610 1.930 3.058 VIBRATION 13 0.610 1.930 3.058 VIBRATION 14 0.612 1.924 2.951 VIBRATION 15 0.620 1.896 2.595 Q LOG10(Q) LN(Q) TOTAL BOT 0.198299D+22 21.297320 49.038893 TOTAL V=0 0.049359D+24 22.693367 52.253410 VIB (BOT) 0.593617D+07 6.773506 15.596574 VIB (BOT) 1 0.169712D+02 1.229713 2.831519 VIB (BOT) 2 0.169709D+02 1.229705 2.831500 VIB (BOT) 3 0.402193D+01 0.604434 1.391761 VIB (BOT) 4 0.356368D+01 0.551898 1.270793 VIB (BOT) 5 0.356365D+01 0.551895 1.270785 VIB (BOT) 6 0.253366D+01 0.403749 0.929666 VIB (BOT) 7 0.217025D+01 0.336510 0.774843 VIB (BOT) 8 0.217022D+01 0.336504 0.774829 VIB (BOT) 9 0.189485D+01 0.277575 0.639140 VIB (BOT) 10 0.189485D+01 0.277575 0.639140 VIB (BOT) 11 0.166795D+01 0.222183 0.511595 VIB (BOT) 12 0.166472D+01 0.221341 0.509656 VIB (BOT) 13 0.166471D+01 0.221339 0.509652 VIB (BOT) 14 0.157236D+01 0.196551 0.452575 VIB (BOT) 15 0.129579D+01 0.112535 0.259121 VIB (V=0) 0.147759D+09 8.169553 18.811091 VIB (V=0) 1 0.174786D+02 1.242506 2.860976 VIB (V=0) 2 0.174783D+02 1.242498 2.860958 VIB (V=0) 3 0.455289D+01 0.658287 1.515762 VIB (V=0) 4 0.409858D+01 0.612634 1.410641 VIB (V=0) 5 0.409855D+01 0.612631 1.410634 VIB (V=0) 6 0.308253D+01 0.488907 1.125749 VIB (V=0) 7 0.272710D+01 0.435702 1.003240 VIB (V=0) 8 0.272707D+01 0.435697 1.003229 VIB (V=0) 9 0.245971D+01 0.390884 0.900043 VIB (V=0) 10 0.245971D+01 0.390884 0.900043 VIB (V=0) 11 0.224128D+01 0.350496 0.807047 VIB (V=0) 12 0.223819D+01 0.349896 0.805666 VIB (V=0) 13 0.223818D+01 0.349895 0.805663 VIB (V=0) 14 0.214994D+01 0.332426 0.765440 VIB (V=0) 15 0.188891D+01 0.276211 0.636000 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.183903D+09 8.264588 19.029917 ROTATIONAL 0.181646D+07 6.259226 14.412401 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 20 0.000010285 0.000006061 0.000010499 2 20 0.000010285 0.000006061 -0.000010499 3 20 0.000010285 -0.000012123 0.000000000 4 20 -0.000011312 -0.000007888 -0.000013662 5 20 -0.000011312 -0.000007888 0.000013662 6 20 -0.000011312 0.000015776 0.000000000 7 20 0.000003081 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015776 RMS 0.000009507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007119 RMS 0.000003076 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00016 0.00016 0.00271 0.00271 0.00288 Eigenvalues --- 0.00404 0.00743 0.00799 0.00799 0.00839 Eigenvalues --- 0.00985 0.00985 0.01080 0.01080 0.01245 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 15.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036538 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.15026 0.00000 0.00000 -0.00073 -0.00073 7.14953 R2 7.15026 0.00000 0.00000 -0.00073 -0.00073 7.14953 R3 7.92140 -0.00001 0.00000 -0.00175 -0.00175 7.91965 R4 7.92140 -0.00001 0.00000 -0.00175 -0.00175 7.91965 R5 6.98168 0.00000 0.00000 -0.00025 -0.00025 6.98143 R6 7.15026 0.00000 0.00000 -0.00073 -0.00073 7.14953 R7 7.92140 -0.00001 0.00000 -0.00175 -0.00175 7.91965 R8 7.92140 -0.00001 0.00000 -0.00175 -0.00175 7.91965 R9 6.98168 0.00000 0.00000 -0.00025 -0.00025 6.98143 R10 7.92140 -0.00001 0.00000 -0.00175 -0.00175 7.91965 R11 7.92140 -0.00001 0.00000 -0.00175 -0.00175 7.91965 R12 6.98168 0.00000 0.00000 -0.00025 -0.00025 6.98143 R13 7.09598 -0.00001 0.00000 -0.00103 -0.00103 7.09494 R14 7.09598 -0.00001 0.00000 -0.00103 -0.00103 7.09494 R15 7.09598 -0.00001 0.00000 -0.00103 -0.00103 7.09494 A1 1.56737 0.00000 0.00000 -0.00002 -0.00002 1.56735 A2 1.56737 0.00000 0.00000 -0.00002 -0.00002 1.56735 A3 2.13413 0.00000 0.00000 -0.00002 -0.00002 2.13411 A4 2.13413 0.00000 0.00000 -0.00002 -0.00002 2.13411 A5 1.56737 0.00000 0.00000 -0.00002 -0.00002 1.56735 A6 1.56737 0.00000 0.00000 -0.00002 -0.00002 1.56735 A7 2.13413 0.00000 0.00000 -0.00002 -0.00002 2.13411 A8 2.13413 0.00000 0.00000 -0.00002 -0.00002 2.13411 A9 1.56737 0.00000 0.00000 -0.00002 -0.00002 1.56735 A10 1.56737 0.00000 0.00000 -0.00002 -0.00002 1.56735 A11 2.13413 0.00000 0.00000 -0.00002 -0.00002 2.13411 A12 2.13413 0.00000 0.00000 -0.00002 -0.00002 2.13411 A13 1.57422 0.00000 0.00000 0.00002 0.00002 1.57424 A14 1.57422 0.00000 0.00000 0.00002 0.00002 1.57424 A15 1.57422 0.00000 0.00000 0.00002 0.00002 1.57424 A16 1.57422 0.00000 0.00000 0.00002 0.00002 1.57424 A17 1.57422 0.00000 0.00000 0.00002 0.00002 1.57424 A18 1.57422 0.00000 0.00000 0.00002 0.00002 1.57424 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.91747 0.00000 0.00000 0.00004 0.00004 0.91752 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -0.91747 0.00000 0.00000 -0.00004 -0.00004 -0.91752 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.91747 0.00000 0.00000 -0.00004 -0.00004 -0.91752 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.91747 0.00000 0.00000 0.00004 0.00004 0.91752 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.91747 0.00000 0.00000 0.00004 0.00004 0.91752 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.91747 0.00000 0.00000 -0.00004 -0.00004 -0.91752 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-5.130654D-08 Optimization completed. -- Stationary point found.