mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:00:35 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Test of wB97X-2(LP) functional (long-range corrected double-hybrid functional) Geometry optimization and frequency calculation on LiH, followed by single-point calculations with larger basis sets. Ref1: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. (2009), in press. Ref2: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). $end $molecule 0 1 H Li H 1.6 $end $rem jobtype opt exchange omegaB97X-2(LP) correlation mp2 basis cc-pvdz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9922072702 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 hartrees Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8439229680 1.73E-02 2 -8.0364117011 8.61E-03 3 -8.0438532241 2.19E-03 4 -8.0446771940 4.27E-04 5 -8.0447649141 1.08E-04 6 -8.0447709212 1.07E-05 7 -8.0447709474 1.40E-06 8 -8.0447709478 1.40E-07 9 -8.0447709479 1.98E-08 10 -8.0447709479 2.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.89 s wall 2.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615923 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987543 au MP2 total energy = -8.0561697022 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ 0.0023 YZ 0.0000 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5483 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5482 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447707452 1.65E-05 2 -8.0447709358 6.09E-06 3 -8.0447709474 1.12E-06 4 -8.0447709478 1.92E-07 5 -8.0447709478 4.87E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615924 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987544 au MP2 total energy = -8.0561697022 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ -0.0023 YZ 0.0000 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5483 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5482 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447708465 1.17E-05 2 -8.0447709418 4.31E-06 3 -8.0447709476 7.89E-07 4 -8.0447709479 1.36E-07 5 -8.0447709478 3.41E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615923 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987543 au MP2 total energy = -8.0561697022 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ 0.0000 YZ 0.0023 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5482 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5483 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447707452 1.65E-05 2 -8.0447709358 6.09E-06 3 -8.0447709474 1.12E-06 4 -8.0447709478 1.92E-07 5 -8.0447709478 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615923 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987544 au MP2 total energy = -8.0561697022 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ 0.0000 YZ -0.0023 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5482 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5483 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.199000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9928277876 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.57E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448529566 3.42E-05 2 -8.0447684650 5.26E-06 3 -8.0447684702 1.46E-06 4 -8.0447684708 4.71E-07 5 -8.0447684709 7.66E-08 6 -8.0447684709 1.06E-08 7 -8.0447684709 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.29 s wall 1.45 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000186222 au abab correlation energy = -0.0113623965 au bbbb correlation energy = -0.0000186222 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113996410 au MP2 total energy = -8.0561681119 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.278 0.355 0.355 0.357 0.357 0.571 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106317 2 Li 0.106317 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9122 Tot 5.9122 Quadrupole Moments (Debye-Ang) XX -5.5299 XY 0.0000 YY -5.5299 XZ 0.0000 YZ 0.0000 ZZ -6.8224 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2412 XYZ 0.0000 YYZ 4.2412 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6339 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5416 XXXY 0.0000 XXYY -4.5139 XYYY 0.0000 YYYY -13.5416 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5165 XYZZ 0.0000 YYZZ -7.5165 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.7400 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.201000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9915875280 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.59E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446040863 6.63E-05 2 -8.0447731679 8.58E-06 3 -8.0447731789 1.70E-06 4 -8.0447731795 5.29E-07 5 -8.0447731796 9.71E-08 6 -8.0447731796 2.48E-08 7 -8.0447731796 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.29 s wall 1.45 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185400 au abab correlation energy = -0.0113607950 au bbbb correlation energy = -0.0000185400 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113978749 au MP2 total energy = -8.0561710545 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.107112 2 Li 0.107112 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9163 Tot 5.9163 Quadrupole Moments (Debye-Ang) XX -5.5321 XY 0.0000 YY -5.5321 XZ 0.0000 YZ 0.0000 ZZ -6.8330 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2487 XYZ 0.0000 YYZ 4.2487 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6668 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5549 XXXY 0.0000 XXYY -4.5183 XYYY 0.0000 YYYY -13.5549 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5336 XYZZ 0.0000 YYZZ -7.5336 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8384 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.001000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448554021 3.42E-05 2 -8.0447709419 5.26E-06 3 -8.0447709471 1.46E-06 4 -8.0447709478 4.71E-07 5 -8.0447709478 7.65E-08 6 -8.0447709478 1.06E-08 7 -8.0447709479 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615924 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987544 au MP2 total energy = -8.0561697023 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ 0.0036 YZ 0.0000 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5482 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5482 XXXZ 0.0039 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li -0.001000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447707452 1.65E-05 2 -8.0447709358 6.09E-06 3 -8.0447709474 1.12E-06 4 -8.0447709478 1.92E-07 5 -8.0447709479 4.88E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615923 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987543 au MP2 total energy = -8.0561697022 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ -0.0036 YZ 0.0000 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5482 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5482 XXXZ -0.0039 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.001000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447708465 1.17E-05 2 -8.0447709418 4.31E-06 3 -8.0447709476 7.89E-07 4 -8.0447709478 1.36E-07 5 -8.0447709478 3.41E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615923 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987544 au MP2 total energy = -8.0561697022 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ 0.0000 YZ 0.0036 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0045 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5482 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5482 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0039 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 -0.001000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447707452 1.65E-05 2 -8.0447709358 6.09E-06 3 -8.0447709474 1.12E-06 4 -8.0447709478 1.92E-07 5 -8.0447709479 4.87E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185810 au abab correlation energy = -0.0113615923 au bbbb correlation energy = -0.0000185810 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113987543 au MP2 total energy = -8.0561697022 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106715 2 Li 0.106715 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9142 Tot 5.9142 Quadrupole Moments (Debye-Ang) XX -5.5310 XY 0.0000 YY -5.5310 XZ 0.0000 YZ -0.0036 ZZ -6.8277 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0045 XXZ 4.2449 XYZ 0.0000 YYZ 4.2449 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6504 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5482 XXXY 0.0000 XXYY -4.5161 XYYY 0.0000 YYYY -13.5482 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0039 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -31.7891 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.401000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9915875280 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.59E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446886068 3.42E-05 2 -8.0447731737 5.26E-06 3 -8.0447731789 1.46E-06 4 -8.0447731795 4.72E-07 5 -8.0447731796 7.66E-08 6 -8.0447731796 1.06E-08 7 -8.0447731796 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000185400 au abab correlation energy = -0.0113607950 au bbbb correlation energy = -0.0000185400 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113978749 au MP2 total energy = -8.0561710545 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.570 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.107112 2 Li 0.107112 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9163 Tot 5.9163 Quadrupole Moments (Debye-Ang) XX -5.5321 XY 0.0000 YY -5.5321 XZ 0.0000 YZ 0.0000 ZZ -6.8212 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2431 XYZ 0.0000 YYZ 4.2431 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6464 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5549 XXXY 0.0000 XXYY -4.5183 XYYY 0.0000 YYYY -13.5549 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5251 XYZZ 0.0000 YYZZ -7.5251 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.7837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.399000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9928277876 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.57E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449374952 6.64E-05 2 -8.0447684593 8.57E-06 3 -8.0447684702 1.70E-06 4 -8.0447684708 5.29E-07 5 -8.0447684709 9.74E-08 6 -8.0447684709 2.48E-08 7 -8.0447684709 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000186222 au abab correlation energy = -0.0113623965 au bbbb correlation energy = -0.0000186222 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113996410 au MP2 total energy = -8.0561681119 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.328 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.278 0.355 0.355 0.357 0.357 0.571 0.875 1.728 1.728 1.893 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.106317 2 Li 0.106317 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9122 Tot 5.9122 Quadrupole Moments (Debye-Ang) XX -5.5299 XY 0.0000 YY -5.5299 XZ 0.0000 YZ 0.0000 ZZ -6.8343 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2468 XYZ 0.0000 YYZ 4.2468 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6544 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5416 XXXY 0.0000 XXYY -4.5139 XYYY 0.0000 YYYY -13.5416 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5250 XYZZ 0.0000 YYZZ -7.5250 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.7946 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922072702 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 1, Length 6 0.0000000 0.0000000 0.0007786 -0.0000000 -0.0000000 -0.0007786 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 Point Group: c*v Number of degrees of freedom: 1 Energy is -8.056168112 Attempting to Generate Delocalized Internal Coordinates 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.090940 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000667 Step Taken. Stepsize is 0.008561 Maximum Tolerance Cnvgd? Gradient 0.000779 0.000300 NO Displacement 0.008561 0.001200 NO Energy change -8.056168 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.006053 Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9894058685 hartrees There are 2 alpha and 2 beta electrons Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.202265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0443111002 1.83E-04 2 -8.0447790319 2.40E-05 3 -8.0447791182 4.85E-06 4 -8.0447791238 1.53E-06 5 -8.0447791246 2.81E-07 6 -8.0447791246 6.74E-08 7 -8.0447791246 8.35E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580293 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948215 au MP2 total energy = -8.0561739461 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5362 XY 0.0000 YY -5.5362 XZ 0.0023 YZ 0.0000 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.202265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447789239 1.64E-05 2 -8.0447791127 6.06E-06 3 -8.0447791241 1.11E-06 4 -8.0447791246 1.91E-07 5 -8.0447791246 4.84E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580295 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948216 au MP2 total energy = -8.0561739462 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5362 XY 0.0000 YY -5.5362 XZ -0.0023 YZ 0.0000 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.202265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447790243 1.16E-05 2 -8.0447791187 4.28E-06 3 -8.0447791244 7.84E-07 4 -8.0447791246 1.35E-07 5 -8.0447791246 3.38E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.03 s wall 1.13 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580294 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948216 au MP2 total energy = -8.0561739462 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5362 XY 0.0000 YY -5.5362 XZ 0.0000 YZ 0.0023 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.202265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447789239 1.64E-05 2 -8.0447791127 6.05E-06 3 -8.0447791241 1.11E-06 4 -8.0447791246 1.91E-07 5 -8.0447791246 4.84E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.07 s wall 1.18 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580295 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948216 au MP2 total energy = -8.0561739462 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5362 XY 0.0000 YY -5.5362 XZ 0.0000 YZ -0.0023 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.201265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9900228858 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.61E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448623286 3.40E-05 2 -8.0447777396 5.25E-06 3 -8.0447777448 1.45E-06 4 -8.0447777454 4.71E-07 5 -8.0447777455 7.64E-08 6 -8.0447777455 1.07E-08 7 -8.0447777455 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.52 s wall 1.65 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000184367 au abab correlation energy = -0.0113588052 au bbbb correlation energy = -0.0000184367 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113956786 au MP2 total energy = -8.0561734241 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.569 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108115 2 Li 0.108115 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9214 Tot 5.9214 Quadrupole Moments (Debye-Ang) XX -5.5350 XY 0.0000 YY -5.5350 XZ 0.0000 YZ 0.0000 ZZ -6.8196 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2456 XYZ 0.0000 YYZ 4.2456 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6622 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5717 XXXY 0.0000 XXYY -4.5239 XYYY 0.0000 YYYY -13.5717 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5360 XYZZ 0.0000 YYZZ -7.5360 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8393 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9887896199 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446109757 6.59E-05 2 -8.0447802512 8.59E-06 3 -8.0447802622 1.70E-06 4 -8.0447802629 5.30E-07 5 -8.0447802630 9.73E-08 6 -8.0447802630 2.48E-08 7 -8.0447802630 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.52 s wall 1.66 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183556 au abab correlation energy = -0.0113572603 au bbbb correlation energy = -0.0000183556 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113939716 au MP2 total energy = -8.0561742346 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108907 2 Li 0.108907 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9255 Tot 5.9255 Quadrupole Moments (Debye-Ang) XX -5.5373 XY 0.0000 YY -5.5373 XZ 0.0000 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2530 XYZ 0.0000 YYZ 4.2530 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6952 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5849 XXXY 0.0000 XXYY -4.5283 XYYY 0.0000 YYYY -13.5849 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5531 XYZZ 0.0000 YYZZ -7.5531 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9381 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li 0.001000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448636764 3.40E-05 2 -8.0447791187 5.25E-06 3 -8.0447791239 1.45E-06 4 -8.0447791245 4.71E-07 5 -8.0447791246 7.64E-08 6 -8.0447791246 1.06E-08 7 -8.0447791246 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.50 s wall 1.64 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580295 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948217 au MP2 total energy = -8.0561739463 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5361 XY 0.0000 YY -5.5362 XZ 0.0036 YZ 0.0000 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ 0.0039 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li -0.001000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447789239 1.64E-05 2 -8.0447791127 6.05E-06 3 -8.0447791241 1.11E-06 4 -8.0447791246 1.90E-07 5 -8.0447791246 4.87E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.08 s wall 1.19 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580294 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948216 au MP2 total energy = -8.0561739462 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5361 XY 0.0000 YY -5.5362 XZ -0.0036 YZ 0.0000 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ -0.0039 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li 0.000000 0.001000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447790243 1.16E-05 2 -8.0447791187 4.28E-06 3 -8.0447791244 7.84E-07 4 -8.0447791246 1.35E-07 5 -8.0447791246 3.39E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.09 s wall 1.20 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580295 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948216 au MP2 total energy = -8.0561739462 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5362 XY 0.0000 YY -5.5361 XZ 0.0000 YZ 0.0036 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0045 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0039 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li 0.000000 -0.001000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894056764 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447789239 1.64E-05 2 -8.0447791127 6.06E-06 3 -8.0447791241 1.11E-06 4 -8.0447791246 1.91E-07 5 -8.0447791246 4.86E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.08 s wall 1.21 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183961 au abab correlation energy = -0.0113580294 au bbbb correlation energy = -0.0000183961 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113948216 au MP2 total energy = -8.0561739462 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108512 2 Li 0.108512 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9234 Tot 5.9234 Quadrupole Moments (Debye-Ang) XX -5.5362 XY 0.0000 YY -5.5361 XZ 0.0000 YZ -0.0036 ZZ -6.8249 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0045 XXZ 4.2493 XYZ 0.0000 YYZ 4.2493 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6787 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5783 XXXY 0.0000 XXYY -4.5261 XYYY 0.0000 YYYY -13.5783 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0039 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -31.8887 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li 0.000000 0.000000 0.403265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9887896199 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446955936 3.39E-05 2 -8.0447802571 5.25E-06 3 -8.0447802623 1.45E-06 4 -8.0447802629 4.71E-07 5 -8.0447802630 7.64E-08 6 -8.0447802630 1.07E-08 7 -8.0447802630 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.64 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183556 au abab correlation energy = -0.0113572603 au bbbb correlation energy = -0.0000183556 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113939716 au MP2 total energy = -8.0561742345 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108907 2 Li 0.108907 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9255 Tot 5.9255 Quadrupole Moments (Debye-Ang) XX -5.5373 XY 0.0000 YY -5.5373 XZ 0.0000 YZ 0.0000 ZZ -6.8184 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2475 XYZ 0.0000 YYZ 4.2475 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6748 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5849 XXXY 0.0000 XXYY -4.5283 XYYY 0.0000 YYYY -13.5849 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5446 XYZZ 0.0000 YYZZ -7.5446 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8834 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li 0.000000 0.000000 0.401265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9900228858 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.61E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449469637 6.60E-05 2 -8.0447777338 8.58E-06 3 -8.0447777447 1.70E-06 4 -8.0447777454 5.30E-07 5 -8.0447777455 9.75E-08 6 -8.0447777455 2.47E-08 7 -8.0447777455 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.63 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000184367 au abab correlation energy = -0.0113588052 au bbbb correlation energy = -0.0000184367 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113956785 au MP2 total energy = -8.0561734240 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.569 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108116 2 Li 0.108116 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9214 Tot 5.9214 Quadrupole Moments (Debye-Ang) XX -5.5350 XY 0.0000 YY -5.5350 XZ 0.0000 YZ 0.0000 ZZ -6.8314 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2511 XYZ 0.0000 YYZ 4.2511 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6827 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5717 XXXY 0.0000 XXYY -4.5239 XYYY 0.0000 YYYY -13.5717 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5445 XYZZ 0.0000 YYZZ -7.5445 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8940 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202265 2 Li 0.000000 0.000000 0.402265 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9894058685 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 1, Length 6 0.0000000 0.0000000 0.0002145 -0.0000000 -0.0000000 -0.0002145 Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.000000 -1.202265 2 Li 0.000000 0.000000 0.402265 Point Group: c*v Number of degrees of freedom: 1 Energy is -8.056173424 Hessian Updated using BFGS Update 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.065896 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.003254 Maximum Tolerance Cnvgd? Gradient 0.000214 0.000300 YES Displacement 0.003254 0.001200 NO Energy change -0.000005 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.002301 Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.203126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0445504082 9.01E-05 2 -8.0447809121 1.21E-05 3 -8.0447809349 2.60E-06 4 -8.0447809366 8.46E-07 5 -8.0447809368 1.54E-07 6 -8.0447809368 3.19E-08 7 -8.0447809368 5.27E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.43 s wall 1.58 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567082 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933612 au MP2 total energy = -8.0561742981 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0023 YZ 0.0000 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.203126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807369 1.63E-05 2 -8.0447809250 6.04E-06 3 -8.0447809364 1.11E-06 4 -8.0447809368 1.90E-07 5 -8.0447809368 4.82E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567084 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933614 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0023 YZ 0.0000 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.203126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808369 1.15E-05 2 -8.0447809309 4.27E-06 3 -8.0447809366 7.82E-07 4 -8.0447809368 1.35E-07 5 -8.0447809368 3.38E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567084 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933614 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0023 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.203126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807369 1.63E-05 2 -8.0447809250 6.04E-06 3 -8.0447809364 1.11E-06 4 -8.0447809368 1.90E-07 5 -8.0447809368 4.84E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567084 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933614 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ -0.0023 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889607602 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448645908 3.39E-05 2 -8.0447799647 5.25E-06 3 -8.0447799699 1.45E-06 4 -8.0447799705 4.71E-07 5 -8.0447799706 7.64E-08 6 -8.0447799706 1.07E-08 7 -8.0447799706 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574736 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942073 au MP2 total energy = -8.0561741779 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ 0.0000 ZZ -6.8185 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2472 XYZ 0.0000 YYZ 4.2472 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6730 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5434 XYZZ 0.0000 YYZZ -7.5434 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8773 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877301373 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446123030 6.58E-05 2 -8.0447816523 8.59E-06 3 -8.0447816633 1.70E-06 4 -8.0447816640 5.31E-07 5 -8.0447816641 9.73E-08 6 -8.0447816641 2.48E-08 7 -8.0447816641 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.45 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559497 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925223 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0000 YZ 0.0000 ZZ -6.8292 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2547 XYZ 0.0000 YYZ 4.2547 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7061 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5606 XYZZ 0.0000 YYZZ -7.5606 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9763 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li 0.001000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448655257 3.39E-05 2 -8.0447809309 5.25E-06 3 -8.0447809361 1.45E-06 4 -8.0447809368 4.71E-07 5 -8.0447809368 7.63E-08 6 -8.0447809368 1.06E-08 7 -8.0447809368 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567084 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933615 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0036 YZ 0.0000 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0039 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li -0.001000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807369 1.63E-05 2 -8.0447809250 6.04E-06 3 -8.0447809364 1.11E-06 4 -8.0447809368 1.90E-07 5 -8.0447809368 4.84E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567083 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933614 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0036 YZ 0.0000 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0039 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li 0.000000 0.001000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808369 1.15E-05 2 -8.0447809309 4.27E-06 3 -8.0447809366 7.82E-07 4 -8.0447809368 1.35E-07 5 -8.0447809368 3.39E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.98 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567084 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933614 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0036 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0045 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0039 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li 0.000000 -0.001000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883448742 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807369 1.63E-05 2 -8.0447809250 6.04E-06 3 -8.0447809364 1.11E-06 4 -8.0447809368 1.90E-07 5 -8.0447809368 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567084 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933614 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ -0.0036 ZZ -6.8239 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0045 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6895 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0039 XXZZ -7.5520 XYZZ 0.0000 YYZZ -7.5520 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -31.9267 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li 0.000000 0.000000 0.404126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877301373 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446969580 3.39E-05 2 -8.0447816582 5.25E-06 3 -8.0447816634 1.45E-06 4 -8.0447816640 4.71E-07 5 -8.0447816641 7.63E-08 6 -8.0447816641 1.06E-08 7 -8.0447816641 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559497 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925223 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0000 YZ 0.0000 ZZ -6.8173 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2491 XYZ 0.0000 YYZ 4.2491 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6856 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5521 XYZZ 0.0000 YYZZ -7.5521 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9215 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li 0.000000 0.000000 0.402126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889607602 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492627 6.58E-05 2 -8.0447799589 8.58E-06 3 -8.0447799698 1.70E-06 4 -8.0447799705 5.31E-07 5 -8.0447799706 9.75E-08 6 -8.0447799706 2.48E-08 7 -8.0447799706 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.45 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574735 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942073 au MP2 total energy = -8.0561741779 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ 0.0000 ZZ -6.8304 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2527 XYZ 0.0000 YYZ 4.2527 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6935 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5519 XYZZ 0.0000 YYZZ -7.5519 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9320 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203126 2 Li 0.000000 0.000000 0.403126 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 1, Length 6 0.0000000 0.0000000 0.0000022 -0.0000000 -0.0000000 -0.0000022 Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.000000 -1.203126 2 Li 0.000000 0.000000 0.403126 Point Group: c*v Number of degrees of freedom: 1 Energy is -8.056174178 Hessian Updated using BFGS Update 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.065206 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000034 Maximum Tolerance Cnvgd? Gradient 0.000002 0.000300 YES Displacement 0.000034 0.001200 YES Energy change -0.000001 0.000001 YES Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108692 2 Li 0.108902 ---------------------------------------- Sum of atomic charges = 0.000210 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0010 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5365 XY 0.0000 YY -5.5365 XZ 0.0000 YZ 0.0000 ZZ -6.8190 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2487 XYZ 0.0000 YYZ 4.2487 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6783 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5823 XXXY 0.0000 XXYY -4.5274 XYYY 0.0000 YYYY -13.5823 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5471 XYZZ 0.0000 YYZZ -7.5471 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8992 ----------------------------------------------------------------- Total job time: 51.86s(wall), 46.93s(cpu) Wed Jan 13 10:01:27 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 2 of 4 ************************************************************* mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:01:30 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype freq exchange omegaB97X-2(LP) correlation mp2 basis cc-pvdz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 77 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8435304050 1.71E-02 2 -8.0364041879 8.60E-03 3 -8.0438564328 2.20E-03 4 -8.0446872523 4.27E-04 5 -8.0447748704 1.08E-04 6 -8.0447809098 1.07E-05 7 -8.0447809361 1.40E-06 8 -8.0447809366 1.40E-07 9 -8.0447809366 1.98E-08 10 -8.0447809366 2.61E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.86 s wall 2.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567086 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933616 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- No analytic derivatives required ###################################################### ###################################################### # Starting finite difference calculation for IDERIV # Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.002000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447806321 1.63E-05 2 -8.0447809258 6.04E-06 3 -8.0447809372 1.11E-06 4 -8.0447809376 1.91E-07 5 -8.0447809376 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567076 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933606 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0074 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0046 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0242 XXY 0.0000 XYY -0.0081 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0099 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0177 XXYZ 0.0000 XYYZ 0.0059 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0185 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808422 1.63E-05 2 -8.0447809247 6.04E-06 3 -8.0447809361 1.11E-06 4 -8.0447809366 1.90E-07 5 -8.0447809366 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567086 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933617 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.001000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807844 1.15E-05 2 -8.0447809312 4.27E-06 3 -8.0447809369 7.82E-07 4 -8.0447809371 1.35E-07 5 -8.0447809371 3.38E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0023 YZ 0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY -0.0040 XYY -0.0040 YYY -0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0049 YZZ -0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0089 XXYZ 0.0030 XYYZ 0.0030 YYYZ 0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0092 YZZZ 0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 -0.001000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.82E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0023 YZ -0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0040 XYY -0.0040 YYY 0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0049 YZZ 0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0089 XXYZ -0.0030 XYYZ 0.0030 YYYZ -0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0092 YZZZ -0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.203689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448645911 3.39E-05 2 -8.0447799651 5.25E-06 3 -8.0447799703 1.45E-06 4 -8.0447799709 4.71E-07 5 -8.0447799710 7.64E-08 6 -8.0447799710 1.07E-08 7 -8.0447799710 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942071 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0023 YZ 0.0000 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ -0.0049 YZZ 0.0000 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0089 XXYZ 0.0000 XYYZ 0.0030 YYYZ 0.0000 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.205689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446123033 6.58E-05 2 -8.0447816525 8.59E-06 3 -8.0447816635 1.70E-06 4 -8.0447816642 5.31E-07 5 -8.0447816643 9.73E-08 6 -8.0447816643 2.48E-08 7 -8.0447816643 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559495 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925221 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0023 YZ 0.0000 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ -0.0050 YZZ 0.0000 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0089 XXYZ 0.0000 XYYZ 0.0030 YYYZ 0.0000 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.204689 2 Li 0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448655783 3.39E-05 2 -8.0447809307 5.25E-06 3 -8.0447809359 1.45E-06 4 -8.0447809365 4.71E-07 5 -8.0447809366 7.63E-08 6 -8.0447809366 1.06E-08 7 -8.0447809366 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567087 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933617 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0059 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0166 XXY 0.0000 XYY -0.0055 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0068 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0128 XXYZ 0.0000 XYYZ 0.0043 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0137 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.204689 2 Li -0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447806321 1.63E-05 2 -8.0447809258 6.04E-06 3 -8.0447809372 1.11E-06 4 -8.0447809376 1.91E-07 5 -8.0447809377 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567076 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933606 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0074 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0013 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0076 XXY 0.0000 XYY -0.0025 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0031 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0049 XXYZ 0.0000 XYYZ 0.0016 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0047 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.204689 2 Li 0.000000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808899 1.15E-05 2 -8.0447809312 4.27E-06 3 -8.0447809369 7.81E-07 4 -8.0447809371 1.35E-07 5 -8.0447809371 3.40E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.97 s wall 1.08 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0023 YZ 0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY -0.0015 XYY -0.0040 YYY -0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0049 YZZ -0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0089 XXYZ 0.0013 XYYZ 0.0030 YYYZ 0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0092 YZZZ 0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.204689 2 Li 0.000000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.93 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0023 YZ -0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0015 XYY -0.0040 YYY 0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0049 YZZ 0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0089 XXYZ -0.0013 XYYZ 0.0030 YYYZ -0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0092 YZZZ -0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446969582 3.39E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.71E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.06E-08 7 -8.0447816643 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0023 YZ 0.0000 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ -0.0049 YZZ 0.0000 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0089 XXYZ 0.0000 XYYZ 0.0030 YYYZ 0.0000 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0023 YZ 0.0000 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ -0.0049 YZZ 0.0000 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0089 XXYZ 0.0000 XYYZ 0.0030 YYYZ 0.0000 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.002000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446957470 4.11E-05 2 -8.0447809080 1.00E-05 3 -8.0447809337 3.26E-06 4 -8.0447809374 7.77E-07 5 -8.0447809376 1.31E-07 6 -8.0447809376 9.78E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.16 s wall 1.27 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567072 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933602 au MP2 total energy = -8.0561742978 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0074 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0046 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0242 XXY 0.0000 XYY 0.0081 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0099 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ -0.0177 XXYZ 0.0000 XYYZ -0.0059 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0185 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.001000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808899 1.15E-05 2 -8.0447809312 4.27E-06 3 -8.0447809369 7.82E-07 4 -8.0447809371 1.35E-07 5 -8.0447809371 3.38E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0023 YZ 0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY -0.0040 XYY 0.0040 YYY -0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0049 YZZ -0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ -0.0089 XXYZ 0.0030 XYYZ -0.0030 YYYZ 0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0092 YZZZ 0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 -0.001000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.81E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0023 YZ -0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0040 XYY 0.0040 YYY 0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0049 YZZ 0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ -0.0089 XXYZ -0.0030 XYYZ -0.0030 YYYZ -0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0092 YZZZ -0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.203689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448645911 3.39E-05 2 -8.0447799651 5.25E-06 3 -8.0447799703 1.45E-06 4 -8.0447799709 4.71E-07 5 -8.0447799710 7.64E-08 6 -8.0447799710 1.07E-08 7 -8.0447799710 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942071 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ -0.0023 YZ 0.0000 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ 0.0049 YZZ 0.0000 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ -0.0089 XXYZ 0.0000 XYYZ -0.0030 YYYZ 0.0000 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.205689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446123033 6.58E-05 2 -8.0447816525 8.59E-06 3 -8.0447816635 1.70E-06 4 -8.0447816642 5.31E-07 5 -8.0447816643 9.73E-08 6 -8.0447816643 2.48E-08 7 -8.0447816643 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559495 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925221 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ -0.0023 YZ 0.0000 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ 0.0050 YZZ 0.0000 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ -0.0089 XXYZ 0.0000 XYYZ -0.0030 YYYZ 0.0000 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.204689 2 Li 0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448654737 3.39E-05 2 -8.0447809317 5.25E-06 3 -8.0447809369 1.45E-06 4 -8.0447809376 4.71E-07 5 -8.0447809376 7.63E-08 6 -8.0447809376 1.06E-08 7 -8.0447809376 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567077 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933607 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0074 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0013 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0076 XXY 0.0000 XYY 0.0025 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0031 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0049 XXYZ 0.0000 XYYZ -0.0016 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0047 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.204689 2 Li -0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808422 1.63E-05 2 -8.0447809247 6.04E-06 3 -8.0447809361 1.11E-06 4 -8.0447809366 1.90E-07 5 -8.0447809366 4.83E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567086 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933616 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0059 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0166 XXY 0.0000 XYY 0.0055 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0068 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0128 XXYZ 0.0000 XYYZ -0.0043 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0137 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.204689 2 Li 0.000000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807844 1.15E-05 2 -8.0447809312 4.27E-06 3 -8.0447809369 7.82E-07 4 -8.0447809371 1.35E-07 5 -8.0447809371 3.39E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0023 YZ 0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY -0.0015 XYY 0.0040 YYY -0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0049 YZZ -0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0089 XXYZ 0.0013 XYYZ -0.0030 YYYZ 0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0092 YZZZ 0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.204689 2 Li 0.000000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.86E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0023 YZ -0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0015 XYY 0.0040 YYY 0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0049 YZZ 0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0089 XXYZ -0.0013 XYYZ -0.0030 YYYZ -0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0092 YZZZ -0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446969582 3.39E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.71E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.06E-08 7 -8.0447816643 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ -0.0023 YZ 0.0000 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0049 YZZ 0.0000 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ -0.0089 XXYZ 0.0000 XYYZ -0.0030 YYYZ 0.0000 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ -0.0023 YZ 0.0000 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ 0.0049 YZZ 0.0000 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ -0.0089 XXYZ 0.0000 XYYZ -0.0030 YYYZ 0.0000 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.002000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446959472 3.77E-05 2 -8.0447809198 8.01E-06 3 -8.0447809352 2.61E-06 4 -8.0447809375 6.87E-07 5 -8.0447809376 1.11E-07 6 -8.0447809376 9.91E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.16 s wall 1.43 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567072 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933602 au MP2 total energy = -8.0561742978 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0074 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0046 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0081 XYY 0.0000 YYY -0.0242 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ -0.0099 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ 0.0059 XYYZ 0.0000 YYYZ 0.0177 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ 0.0185 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.203689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448646439 3.40E-05 2 -8.0447799651 5.25E-06 3 -8.0447799703 1.45E-06 4 -8.0447799709 4.71E-07 5 -8.0447799710 7.62E-08 6 -8.0447799710 1.06E-08 7 -8.0447799710 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574734 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942071 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ 0.0023 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ 0.0000 YZZ -0.0049 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ 0.0030 XYYZ 0.0000 YYYZ 0.0089 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.205689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446123033 6.58E-05 2 -8.0447816525 8.59E-06 3 -8.0447816635 1.70E-06 4 -8.0447816642 5.31E-07 5 -8.0447816643 9.73E-08 6 -8.0447816643 2.48E-08 7 -8.0447816643 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559495 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925221 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0000 YZ 0.0023 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ 0.0000 YZZ -0.0050 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ 0.0030 XYYZ 0.0000 YYYZ 0.0089 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.204689 2 Li 0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448655260 3.39E-05 2 -8.0447809312 5.25E-06 3 -8.0447809364 1.45E-06 4 -8.0447809370 4.71E-07 5 -8.0447809371 7.63E-08 6 -8.0447809371 1.06E-08 7 -8.0447809371 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.53 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567082 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933612 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0036 YZ 0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY -0.0040 XYY -0.0015 YYY -0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0019 YZZ -0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0039 XXYZ 0.0030 XYYZ 0.0013 YYYZ 0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0045 YZZZ 0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.204689 2 Li -0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.84E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.97 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0036 YZ 0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY -0.0040 XYY 0.0015 YYY -0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0019 YZZ -0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ -0.0039 XXYZ 0.0030 XYYZ -0.0013 YYYZ 0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0045 YZZZ 0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.204689 2 Li 0.000000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808894 1.15E-05 2 -8.0447809307 4.27E-06 3 -8.0447809364 7.82E-07 4 -8.0447809366 1.35E-07 5 -8.0447809366 3.39E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567086 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933617 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0059 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0055 XYY 0.0000 YYY -0.0166 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ -0.0068 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ 0.0043 XYYZ 0.0000 YYYZ 0.0128 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ 0.0137 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.204689 2 Li 0.000000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447806321 1.63E-05 2 -8.0447809258 6.04E-06 3 -8.0447809372 1.11E-06 4 -8.0447809376 1.90E-07 5 -8.0447809376 4.87E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567076 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933606 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0074 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ -0.0013 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0025 XYY 0.0000 YYY -0.0076 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ -0.0031 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ 0.0016 XYYZ 0.0000 YYYZ 0.0049 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ 0.0047 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.204689 2 Li 0.000000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446970109 3.38E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.72E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.06E-08 7 -8.0447816643 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0000 YZ 0.0023 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0000 YZZ -0.0049 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ 0.0030 XYYZ 0.0000 YYYZ 0.0089 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.204689 2 Li 0.000000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ 0.0023 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ 0.0000 YZZ -0.0049 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ 0.0030 XYYZ 0.0000 YYYZ 0.0089 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.002000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446957470 4.11E-05 2 -8.0447809080 1.00E-05 3 -8.0447809337 3.26E-06 4 -8.0447809374 7.77E-07 5 -8.0447809376 1.31E-07 6 -8.0447809376 9.82E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.13 s wall 1.26 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567072 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933602 au MP2 total energy = -8.0561742978 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0074 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ -0.0046 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0081 XYY 0.0000 YYY 0.0242 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ 0.0099 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ -0.0059 XYYZ 0.0000 YYYZ -0.0177 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ -0.0185 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.203689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448646439 3.40E-05 2 -8.0447799651 5.25E-06 3 -8.0447799703 1.45E-06 4 -8.0447799709 4.71E-07 5 -8.0447799710 7.64E-08 6 -8.0447799710 1.07E-08 7 -8.0447799710 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942071 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ -0.0023 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ 0.0000 YZZ 0.0049 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ -0.0030 XYYZ 0.0000 YYYZ -0.0089 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.205689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446123033 6.58E-05 2 -8.0447816525 8.59E-06 3 -8.0447816635 1.70E-06 4 -8.0447816642 5.31E-07 5 -8.0447816643 9.73E-08 6 -8.0447816643 2.48E-08 7 -8.0447816643 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559495 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925221 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0000 YZ -0.0023 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ 0.0000 YZZ 0.0050 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ -0.0030 XYYZ 0.0000 YYYZ -0.0089 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.204689 2 Li 0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448655260 3.39E-05 2 -8.0447809312 5.25E-06 3 -8.0447809364 1.45E-06 4 -8.0447809370 4.71E-07 5 -8.0447809371 7.63E-08 6 -8.0447809371 1.06E-08 7 -8.0447809371 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567082 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933612 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0036 YZ -0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0040 XYY -0.0015 YYY 0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0019 YZZ 0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0039 XXYZ -0.0030 XYYZ 0.0013 YYYZ -0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0045 YZZZ -0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.204689 2 Li -0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.88E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0036 YZ -0.0023 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0040 XYY 0.0015 YYY 0.0121 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0019 YZZ 0.0049 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ -0.0039 XXYZ -0.0030 XYYZ -0.0013 YYYZ -0.0089 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0045 YZZZ -0.0092 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.204689 2 Li 0.000000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807849 1.15E-05 2 -8.0447809317 4.27E-06 3 -8.0447809374 7.82E-07 4 -8.0447809376 1.35E-07 5 -8.0447809376 3.39E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567076 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933606 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0074 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0013 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0025 XYY 0.0000 YYY 0.0076 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ 0.0031 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ -0.0016 XYYZ 0.0000 YYYZ -0.0049 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ -0.0047 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.204689 2 Li 0.000000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808422 1.63E-05 2 -8.0447809247 6.04E-06 3 -8.0447809361 1.11E-06 4 -8.0447809366 1.90E-07 5 -8.0447809366 4.81E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567086 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933616 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ -0.0059 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0055 XYY 0.0000 YYY 0.0166 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ 0.0068 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ -0.0043 XYYZ 0.0000 YYYZ -0.0128 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ -0.0137 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.204689 2 Li 0.000000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446969055 3.39E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.71E-07 5 -8.0447816643 7.64E-08 6 -8.0447816643 1.07E-08 7 -8.0447816643 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5393 XZ 0.0000 YZ -0.0023 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0000 YZZ 0.0049 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ -0.0030 XYYZ 0.0000 YYYZ -0.0089 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.204689 2 Li 0.000000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.35 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ -0.0023 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ 0.0000 YZZ 0.0049 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ -0.0030 XYYZ 0.0000 YYYZ -0.0089 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9895772223 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.604252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.61E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448633639 3.40E-05 2 -8.0447787594 5.25E-06 3 -8.0447787646 1.45E-06 4 -8.0447787652 4.71E-07 5 -8.0447787653 7.64E-08 6 -8.0447787653 1.07E-08 7 -8.0447787653 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.37 s wall 1.50 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000184073 au abab correlation energy = -0.0113582446 au bbbb correlation energy = -0.0000184073 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113950593 au MP2 total energy = -8.0561738246 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108401 2 Li 0.108401 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9229 Tot 5.9229 Quadrupole Moments (Debye-Ang) XX -5.5358 XY 0.0000 YY -5.5358 XZ 0.0000 YZ 0.0000 ZZ -6.8318 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2521 XYZ 0.0000 YYZ 4.2521 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6885 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5765 XXXY 0.0000 XXYY -4.5255 XYYY 0.0000 YYYY -13.5765 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5481 XYZZ 0.0000 YYZZ -7.5481 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9134 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203689 2 Li 0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446952548 3.40E-05 2 -8.0447799651 5.26E-06 3 -8.0447799703 1.45E-06 4 -8.0447799709 4.72E-07 5 -8.0447799710 7.65E-08 6 -8.0447799710 1.06E-08 7 -8.0447799710 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574732 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942069 au MP2 total energy = -8.0561741779 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0036 YZ 0.0000 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ -0.0019 YZZ 0.0000 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0039 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203689 2 Li -0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447797706 1.63E-05 2 -8.0447799591 6.05E-06 3 -8.0447799705 1.11E-06 4 -8.0447799710 1.90E-07 5 -8.0447799710 4.87E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.97 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574732 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741779 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ -0.0036 YZ 0.0000 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ 0.0019 YZZ 0.0000 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ -0.0039 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203689 2 Li 0.000000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447798708 1.16E-05 2 -8.0447799650 4.28E-06 3 -8.0447799707 7.83E-07 4 -8.0447799710 1.35E-07 5 -8.0447799710 3.40E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.94 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ 0.0036 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0045 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ 0.0000 YZZ -0.0019 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0039 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203689 2 Li 0.000000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447797706 1.63E-05 2 -8.0447799591 6.05E-06 3 -8.0447799705 1.11E-06 4 -8.0447799710 1.91E-07 5 -8.0447799710 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741779 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ -0.0036 ZZ -6.8371 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0045 XXZ 4.2559 XYZ 0.0000 YYZ 4.2559 XZZ 0.0000 YZZ 0.0019 ZZZ 13.7050 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0039 XXZZ -7.5567 XYZZ 0.0000 YYZZ -7.5567 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -31.9628 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203689 2 Li 0.000000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446962519 3.39E-05 2 -8.0447809307 5.25E-06 3 -8.0447809359 1.45E-06 4 -8.0447809365 4.71E-07 5 -8.0447809366 7.64E-08 6 -8.0447809366 1.07E-08 7 -8.0447809366 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567085 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933616 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0000 ZZ -6.8305 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2540 XYZ 0.0000 YYZ 4.2540 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7011 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5568 XYZZ 0.0000 YYZZ -7.5568 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9576 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203689 2 Li 0.000000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9895772223 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.604252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.61E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449480145 6.59E-05 2 -8.0447787536 8.58E-06 3 -8.0447787645 1.70E-06 4 -8.0447787652 5.31E-07 5 -8.0447787653 9.75E-08 6 -8.0447787653 2.48E-08 7 -8.0447787653 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.29 s wall 1.45 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000184074 au abab correlation energy = -0.0113582446 au bbbb correlation energy = -0.0000184074 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113950593 au MP2 total energy = -8.0561738246 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108402 2 Li 0.108402 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9229 Tot 5.9229 Quadrupole Moments (Debye-Ang) XX -5.5358 XY 0.0000 YY -5.5358 XZ 0.0000 YZ 0.0000 ZZ -6.8436 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2577 XYZ 0.0000 YYZ 4.2577 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7090 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5765 XXXY 0.0000 XXYY -4.5255 XYYY 0.0000 YYYY -13.5765 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5566 XYZZ 0.0000 YYZZ -7.5566 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9682 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871159737 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0444433607 1.31E-04 2 -8.0447821069 1.72E-05 3 -8.0447821509 3.40E-06 4 -8.0447821536 1.06E-06 5 -8.0447821540 1.94E-07 6 -8.0447821540 4.97E-08 7 -8.0447821540 5.01E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182462 au abab correlation energy = -0.0113551969 au bbbb correlation energy = -0.0000182462 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113916894 au MP2 total energy = -8.0561738434 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109982 2 Li 0.109982 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9310 Tot 5.9310 Quadrupole Moments (Debye-Ang) XX -5.5404 XY 0.0000 YY -5.5404 XZ 0.0000 YZ 0.0000 ZZ -6.8531 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2671 XYZ 0.0000 YYZ 4.2671 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7548 Hexadecapole Moments (Debye-Ang^3) XXXX -13.6030 XXXY 0.0000 XXYY -4.5343 XYYY 0.0000 YYYY -13.6030 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5825 XYZZ 0.0000 YYZZ -7.5825 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1118 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205689 2 Li 0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0448662748 3.38E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.71E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.06E-08 7 -8.0447816643 2.52E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559496 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925222 au MP2 total energy = -8.0561741865 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5392 XY 0.0000 YY -5.5393 XZ 0.0036 YZ 0.0000 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ -0.0019 YZZ 0.0000 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0039 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205689 2 Li -0.001000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447814647 1.63E-05 2 -8.0447816525 6.03E-06 3 -8.0447816638 1.10E-06 4 -8.0447816643 1.90E-07 5 -8.0447816643 4.82E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.93 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559495 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925221 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5392 XY 0.0000 YY -5.5393 XZ -0.0036 YZ 0.0000 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ 0.0019 YZZ 0.0000 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ -0.0039 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205689 2 Li 0.000000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447815645 1.15E-05 2 -8.0447816584 4.26E-06 3 -8.0447816640 7.80E-07 4 -8.0447816643 1.34E-07 5 -8.0447816643 3.38E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559495 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925221 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5392 XZ 0.0000 YZ 0.0036 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0045 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ 0.0000 YZZ -0.0019 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0039 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205689 2 Li 0.000000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447814647 1.63E-05 2 -8.0447816525 6.03E-06 3 -8.0447816638 1.10E-06 4 -8.0447816643 1.90E-07 5 -8.0447816643 4.86E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559495 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925221 au MP2 total energy = -8.0561741864 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5392 XZ 0.0000 YZ -0.0036 ZZ -6.8477 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0045 XXZ 4.2633 XYZ 0.0000 YYZ 4.2633 XZZ 0.0000 YZZ 0.0019 ZZZ 13.7382 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0039 XXZZ -7.5739 XYZZ 0.0000 YYZZ -7.5739 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -32.0621 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205689 2 Li 0.000000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871159737 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446974266 3.38E-05 2 -8.0447821481 5.25E-06 3 -8.0447821533 1.45E-06 4 -8.0447821539 4.71E-07 5 -8.0447821540 7.63E-08 6 -8.0447821540 1.06E-08 7 -8.0447821540 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.51 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182462 au abab correlation energy = -0.0113551968 au bbbb correlation energy = -0.0000182462 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113916893 au MP2 total energy = -8.0561738433 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109982 2 Li 0.109982 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9310 Tot 5.9310 Quadrupole Moments (Debye-Ang) XX -5.5404 XY 0.0000 YY -5.5404 XZ 0.0000 YZ 0.0000 ZZ -6.8412 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2615 XYZ 0.0000 YYZ 4.2615 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7342 Hexadecapole Moments (Debye-Ang^3) XXXX -13.6030 XXXY 0.0000 XXYY -4.5343 XYYY 0.0000 YYYY -13.6030 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5740 XYZZ 0.0000 YYZZ -7.5740 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0568 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205689 2 Li 0.000000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449502716 6.57E-05 2 -8.0447809249 8.59E-06 3 -8.0447809358 1.70E-06 4 -8.0447809365 5.31E-07 5 -8.0447809366 9.75E-08 6 -8.0447809366 2.48E-08 7 -8.0447809366 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567086 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933617 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0000 ZZ -6.8542 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2651 XYZ 0.0000 YYZ 4.2651 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7421 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5738 XYZZ 0.0000 YYZZ -7.5738 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0673 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.002000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447806321 1.63E-05 2 -8.0447809258 6.04E-06 3 -8.0447809372 1.11E-06 4 -8.0447809376 1.90E-07 5 -8.0447809377 4.84E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567077 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933606 au MP2 total energy = -8.0561742983 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0074 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0073 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0090 XXY 0.0000 XYY -0.0030 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0038 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0078 XXYZ 0.0000 XYYZ 0.0026 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0090 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.001000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808899 1.15E-05 2 -8.0447809312 4.27E-06 3 -8.0447809369 7.82E-07 4 -8.0447809371 1.35E-07 5 -8.0447809371 3.39E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0036 YZ 0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY -0.0015 XYY -0.0015 YYY -0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0019 YZZ -0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0039 XXYZ 0.0013 XYYZ 0.0013 YYYZ 0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0045 YZZZ 0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.001000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.86E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.08 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0036 YZ -0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0015 XYY -0.0015 YYY 0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ -0.0019 YZZ 0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ 0.0039 XXYZ -0.0013 XYYZ 0.0013 YYYZ -0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0045 YZZZ -0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.001000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446969582 3.39E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.71E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.06E-08 7 -8.0447816643 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5392 XY 0.0000 YY -5.5393 XZ 0.0036 YZ 0.0000 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ -0.0019 YZZ 0.0000 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0039 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.001000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0036 YZ 0.0000 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX -0.0045 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ -0.0019 YZZ 0.0000 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0039 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li -0.002000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446957470 4.11E-05 2 -8.0447809080 1.00E-05 3 -8.0447809337 3.26E-06 4 -8.0447809374 7.77E-07 5 -8.0447809376 1.31E-07 6 -8.0447809376 9.83E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.14 s wall 1.28 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567073 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933602 au MP2 total energy = -8.0561742979 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0074 Y 0.0000 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0073 YZ 0.0000 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0090 XXY 0.0000 XYY 0.0030 YYY 0.0000 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0038 YZZ 0.0000 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5898 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0078 XXYZ 0.0000 XYYZ -0.0026 YYYZ 0.0000 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0090 YZZZ 0.0000 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li -0.001000 0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447808899 1.15E-05 2 -8.0447809312 4.27E-06 3 -8.0447809369 7.81E-07 4 -8.0447809371 1.35E-07 5 -8.0447809371 3.40E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.09 s wall 1.20 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0036 YZ 0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY -0.0015 XYY 0.0015 YYY -0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0019 YZZ -0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0039 XXYZ 0.0013 XYYZ -0.0013 YYYZ 0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0045 YZZZ 0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li -0.001000 -0.001000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883446826 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0447807372 1.63E-05 2 -8.0447809253 6.04E-06 3 -8.0447809367 1.11E-06 4 -8.0447809371 1.90E-07 5 -8.0447809371 4.85E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.09 s wall 1.19 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567081 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933611 au MP2 total energy = -8.0561742982 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ -0.0036 YZ -0.0036 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0015 XYY 0.0015 YYY 0.0045 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0019 YZZ 0.0019 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5897 XXXZ -0.0039 XXYZ -0.0013 XYYZ -0.0013 YYYZ -0.0039 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ -0.0045 YZZZ -0.0045 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li -0.001000 0.000000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446969582 3.39E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.71E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.06E-08 7 -8.0447816643 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.54 s wall 1.67 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5392 XY 0.0000 YY -5.5393 XZ -0.0036 YZ 0.0000 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0019 YZZ 0.0000 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ -0.0039 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li -0.001000 0.000000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.53E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.52 s wall 1.67 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ -0.0036 YZ 0.0000 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX 0.0045 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ 0.0019 YZZ 0.0000 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ -0.0039 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.002000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446959472 3.77E-05 2 -8.0447809198 8.01E-06 3 -8.0447809352 2.61E-06 4 -8.0447809375 6.87E-07 5 -8.0447809376 1.11E-07 6 -8.0447809376 9.92E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.29 s wall 1.43 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567072 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933602 au MP2 total energy = -8.0561742978 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0074 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ 0.0073 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0030 XYY 0.0000 YYY -0.0090 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ -0.0038 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ 0.0026 XYYZ 0.0000 YYYZ 0.0078 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ 0.0090 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.001000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446970109 3.38E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.72E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.07E-08 7 -8.0447816643 2.50E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.66 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5392 XZ 0.0000 YZ 0.0036 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0045 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0000 YZZ -0.0019 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0039 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.001000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.51 s wall 1.69 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ 0.0036 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0045 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ 0.0000 YZZ -0.0019 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0039 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 -0.002000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883442995 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606254 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446957470 4.11E-05 2 -8.0447809080 1.00E-05 3 -8.0447809337 3.26E-06 4 -8.0447809374 7.77E-07 5 -8.0447809376 1.31E-07 6 -8.0447809376 9.79E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.29 s wall 1.41 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183265 au abab correlation energy = -0.0113567072 au bbbb correlation energy = -0.0000183265 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113933602 au MP2 total energy = -8.0561742978 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.567 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109193 2 Li 0.109193 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0074 Z 5.9269 Tot 5.9269 Quadrupole Moments (Debye-Ang) XX -5.5381 XY 0.0000 YY -5.5381 XZ 0.0000 YZ -0.0073 ZZ -6.8424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0030 XYY 0.0000 YYY 0.0090 XXZ 4.2596 XYZ 0.0000 YYZ 4.2596 XZZ 0.0000 YZZ 0.0038 ZZZ 13.7216 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5897 XXXY 0.0000 XXYY -4.5299 XYYY 0.0000 YYYY -13.5898 XXXZ 0.0000 XXYZ -0.0026 XYYZ 0.0000 YYYZ -0.0078 XXZZ -7.5653 XYZZ 0.0000 YYZZ -7.5653 XZZZ 0.0000 YZZZ -0.0090 ZZZZ -32.0124 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 -0.001000 0.402563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877299462 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0446970109 3.38E-05 2 -8.0447816584 5.25E-06 3 -8.0447816636 1.45E-06 4 -8.0447816642 4.72E-07 5 -8.0447816643 7.63E-08 6 -8.0447816643 1.06E-08 7 -8.0447816643 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.47 s wall 1.63 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182863 au abab correlation energy = -0.0113559494 au bbbb correlation energy = -0.0000182863 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113925220 au MP2 total energy = -8.0561741863 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109588 2 Li 0.109588 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9290 Tot 5.9290 Quadrupole Moments (Debye-Ang) XX -5.5393 XY 0.0000 YY -5.5392 XZ 0.0000 YZ -0.0036 ZZ -6.8359 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0045 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0000 YZZ 0.0019 ZZZ 13.7176 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5964 XXXY 0.0000 XXYY -4.5321 XYYY 0.0000 YYYY -13.5964 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0039 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -32.0071 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 -0.001000 0.400563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9889605683 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.605253 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0449492630 6.58E-05 2 -8.0447799592 8.58E-06 3 -8.0447799702 1.70E-06 4 -8.0447799709 5.31E-07 5 -8.0447799710 9.75E-08 6 -8.0447799710 2.48E-08 7 -8.0447799710 2.54E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.51 s wall 1.65 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000183669 au abab correlation energy = -0.0113574733 au bbbb correlation energy = -0.0000183669 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113942070 au MP2 total energy = -8.0561741780 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.727 1.727 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108797 2 Li 0.108797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9249 Tot 5.9249 Quadrupole Moments (Debye-Ang) XX -5.5370 XY 0.0000 YY -5.5370 XZ 0.0000 YZ -0.0036 ZZ -6.8489 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0045 XXZ 4.2614 XYZ 0.0000 YYZ 4.2614 XZZ 0.0000 YZZ 0.0019 ZZZ 13.7256 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5831 XXXY 0.0000 XXYY -4.5277 XYYY 0.0000 YYYY -13.5831 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0039 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -32.0177 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.403563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871159737 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0445280301 9.89E-05 2 -8.0447821245 1.32E-05 3 -8.0447821517 2.81E-06 4 -8.0447821537 9.11E-07 5 -8.0447821540 1.66E-07 6 -8.0447821540 3.53E-08 7 -8.0447821540 5.61E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.63 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000182462 au abab correlation energy = -0.0113551968 au bbbb correlation energy = -0.0000182462 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113916892 au MP2 total energy = -8.0561738432 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.354 0.354 0.357 0.357 0.567 0.875 1.727 1.727 1.895 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.109982 2 Li 0.109982 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9310 Tot 5.9310 Quadrupole Moments (Debye-Ang) XX -5.5404 XY 0.0000 YY -5.5404 XZ 0.0000 YZ 0.0000 ZZ -6.8293 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2560 XYZ 0.0000 YYZ 4.2560 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7137 Hexadecapole Moments (Debye-Ang^3) XXXX -13.6030 XXXY 0.0000 XXYY -4.5343 XYYY 0.0000 YYYY -13.6030 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5654 XYZZ 0.0000 YYZZ -7.5654 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0019 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.399563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9895772223 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.604252 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.61E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0451172828 1.32E-04 2 -8.0447787184 1.72E-05 3 -8.0447787622 3.39E-06 4 -8.0447787649 1.06E-06 5 -8.0447787653 1.95E-07 6 -8.0447787653 4.97E-08 7 -8.0447787653 4.99E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.48 s wall 1.63 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000184074 au abab correlation energy = -0.0113582446 au bbbb correlation energy = -0.0000184074 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0113950593 au MP2 total energy = -8.0561738246 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.329 -0.299 -- Virtual -- 0.005 0.044 0.044 0.101 0.153 0.172 0.172 0.277 0.355 0.355 0.357 0.357 0.568 0.875 1.728 1.728 1.894 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.108401 2 Li 0.108401 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9229 Tot 5.9229 Quadrupole Moments (Debye-Ang) XX -5.5358 XY 0.0000 YY -5.5358 XZ 0.0000 YZ 0.0000 ZZ -6.8554 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2632 XYZ 0.0000 YYZ 4.2632 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7296 Hexadecapole Moments (Debye-Ang^3) XXXX -13.5765 XXXY 0.0000 XXYY -4.5255 XYYY 0.0000 YYYY -13.5765 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5652 XYZZ 0.0000 YYZZ -7.5652 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0230 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 2, Length 6 Order 1, Length 6 0.0000357 -0.0000007 0.0000002 -0.0000005 0.0000018 -0.0000001 Order 1, Length 6 -0.0000007 0.0000614 -0.0000016 -0.0000004 -0.0000049 0.0000000 Order 1, Length 6 0.0000002 -0.0000016 0.0650084 0.0000080 -0.0000020 -0.0650082 Order 1, Length 6 -0.0000005 -0.0000004 0.0000080 0.0000317 0.0000000 0.0000001 Order 1, Length 6 0.0000018 -0.0000049 -0.0000020 0.0000000 0.0000620 0.0000012 Order 1, Length 6 -0.0000001 0.0000000 -0.0650082 0.0000001 0.0000012 0.0650196 # Finishing finite difference calculation for IDERIV # ###################################################### ###################################################### Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** ** ********************************************************************** Mode: 1 Frequency: 1396.19 Force Cnst: 1.2970 Red. Mass: 1.1293 IR Active: YES Raman Active: YES X Y Z H 0.000 0.000 0.990 Li 0.000 0.000 -0.142 TransDip 0.000 0.000 0.000 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 1.996 kcal/mol Atom 1 Element H Has Mass 1.00783 Atom 2 Element Li Has Mass 7.01600 Molecular Mass: 8.023830 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 8.11933 8.11933 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 Rotational Symmetry Number is 1 The Molecule is a Symmetric Top Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.593 kcal/mol Vibrational Enthalpy: 2.001 kcal/mol gas constant (RT): 0.593 kcal/mol Translational Entropy: 32.199 cal/mol.K Rotational Entropy: 8.605 cal/mol.K Vibrational Entropy: 0.018 cal/mol.K Total Enthalpy: 4.075 kcal/mol Total Entropy: 40.822 cal/mol.K Total job time: 106.70s(wall), 96.43s(cpu) Wed Jan 13 10:03:17 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 3 of 4 ************************************************************* mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:03:19 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype sp exchange omegaB97X-2(LP) correlation mp2 basis cc-pvtz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVTZ There are 16 shells and 44 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 A cutoff of 1.0D-08 yielded 136 shell pairs There are 1056 function pairs ( 1380 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 6.86E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8446552998 7.67E-03 2 -8.0391831576 4.08E-03 3 -8.0469288486 1.13E-03 4 -8.0478908971 1.91E-04 5 -8.0479786629 6.14E-05 6 -8.0479898708 6.53E-06 Convergence criterion met --------------------------------------- SCF time: CPU 4.45 s wall 4.69 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000914213 au abab correlation energy = -0.0195235591 au bbbb correlation energy = -0.0000914213 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0197064018 au MP2 total energy = -8.0676962726 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.324 -0.300 -- Virtual -- 0.002 0.038 0.038 0.077 0.125 0.125 0.131 0.192 0.224 0.224 0.228 0.228 0.312 0.452 0.452 0.453 0.557 0.712 0.712 0.714 0.714 0.733 0.733 0.741 0.741 0.762 0.762 0.802 1.027 1.287 1.287 1.402 2.550 3.012 3.618 3.618 3.683 3.683 3.745 4.282 4.282 4.511 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.233623 2 Li 0.233623 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9572 Tot 5.9572 Quadrupole Moments (Debye-Ang) XX -5.3181 XY 0.0000 YY -5.3181 XZ 0.0000 YZ 0.0000 ZZ -7.1899 Octapole Moments (Debye-Ang^2) XXX 0.0001 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0000 YZZ 0.0000 ZZZ 14.7247 Hexadecapole Moments (Debye-Ang^3) XXXX -12.0767 XXXY 0.0000 XXYY -4.0255 XYYY 0.0000 YYYY -12.0766 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.7629 XYZZ 0.0000 YYZZ -7.7629 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.4804 ----------------------------------------------------------------- Total job time: 5.35s(wall), 5.11s(cpu) Wed Jan 13 10:03:24 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 4 of 4 ************************************************************* mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:03:27 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype sp exchange omegaB97X-2(LP) correlation rimp2 basis cc-pvtz aux_basis rimp2-cc-pvtz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204689 2 Li 0.000000 0.000000 0.401563 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9883450657 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVTZ There are 16 shells and 44 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606252 Requested basis set is rimp2-cc-pVTZ There are 33 shells and 111 basis functions A cutoff of 1.0D-08 yielded 136 shell pairs There are 1056 function pairs ( 1380 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 6.86E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6788 Hartree-Fock + 1.0000 wB97X-2(LP) + LR-HF Correlation: 1.0000 wB97X-2(LP) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8446552998 7.67E-03 2 -8.0391831576 4.08E-03 3 -8.0469288486 1.13E-03 4 -8.0478908971 1.91E-04 5 -8.0479786629 6.14E-05 6 -8.0479898708 6.53E-06 Convergence criterion met --------------------------------------- SCF time: CPU 4.41 s wall 4.64 s RIMP2 job begins now... Form (P|Q)**(-1/2)... Entering AOints Job = 8 Form (ia|P)... Form BiaQ = (ia|P)*(P|Q)**(-1/2)... Form (ia|jb)... Components of the RIMP2 correlation energy: aaaa correlation energy = -0.0000914519 au abab correlation energy = -0.0195163490 au bbbb correlation energy = -0.0000914519 au non-Brillouin singles = 0.0000000000 au Total RIMP2 correlation energy = -0.0196992527 au RIMP2 total energy = -8.0676891235 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.324 -0.300 -- Virtual -- 0.002 0.038 0.038 0.077 0.125 0.125 0.131 0.192 0.224 0.224 0.228 0.228 0.312 0.452 0.452 0.453 0.557 0.712 0.712 0.714 0.714 0.733 0.733 0.741 0.741 0.762 0.762 0.802 1.027 1.287 1.287 1.402 2.550 3.012 3.618 3.618 3.683 3.683 3.745 4.282 4.282 4.511 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.233623 2 Li 0.233623 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9572 Tot 5.9572 Quadrupole Moments (Debye-Ang) XX -5.3181 XY 0.0000 YY -5.3181 XZ 0.0000 YZ 0.0000 ZZ -7.1899 Octapole Moments (Debye-Ang^2) XXX 0.0001 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2578 XYZ 0.0000 YYZ 4.2578 XZZ 0.0000 YZZ 0.0000 ZZZ 14.7247 Hexadecapole Moments (Debye-Ang^3) XXXX -12.0767 XXXY 0.0000 XXYY -4.0255 XYYY 0.0000 YYYY -12.0766 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.7629 XYZZ 0.0000 YYZZ -7.7629 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.4804 ----------------------------------------------------------------- Total job time: 4.87s(wall), 4.64s(cpu) Wed Jan 13 10:03:32 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...