************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:20:37 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.36425155 Isotope 1 1 : 0.00000000 0.00000000 2.53574845 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3642515482 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.075351 0.000000 1.000000 0.000000 IC 2.075351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 243514.95 MHz ( 8.122785 cm-1) @ Nuclear repulsion energy : 1.034482758621 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.44299381 3.66772418 12.23421098 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.484879 -0.581161 -0.168838 -0.069122 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:20:37 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.94230750921 5.52D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.964779 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97943469638 1.44D-01 -3.71D-02 2 0 0 0 Virial theorem: -V/T = 1.991491 @ MULPOP Li 0.28; H -0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98263619247 2.41D-02 -3.20D-03 2 0 0 0 Virial theorem: -V/T = 1.997320 @ MULPOP Li 0.13; H -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98279329099 2.84D-03 -1.57D-04 2 0 0 0 Virial theorem: -V/T = 1.997857 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 5 -7.98279644854 5.59D-04 -3.16D-06 2 0 0 0 Virial theorem: -V/T = 1.997818 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 6 -7.98279665567 1.66D-04 -2.07D-07 2 0 0 0 Virial theorem: -V/T = 1.997810 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 7 -7.98279667370 1.32D-05 -1.80D-08 2 0 0 0 Virial theorem: -V/T = 1.997804 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 8 -7.98279667377 1.57D-06 -6.96D-11 2 0 0 0 Virial theorem: -V/T = 1.997804 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 9 -7.98279667377 2.94D-07 -8.51D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.982796673767 2.94D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44589446 -0.30373734 0.00282335 0.09991667 0.15086203 0.29274702 0.36849591 0.62522487 0.72784783 0.93400082 2.02787499 2 B1 0.04328749 0.17994004 0.36415046 1.79371637 3 B2 0.04328749 0.17994004 0.36415046 1.79371637 4 A2 0.36849591 E(LUMO) : 0.00282335 au (symmetry 1) - E(HOMO) : -0.30373734 au (symmetry 1) ------------------------------------------ gap : 0.30656069 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.982796673767 @ Nuclear repulsion: 1.034482758621 @ Electronic energy: -9.017279432387 @ Final gradient norm: 0.000000293541 Date and time (Linux) : Wed Oct 9 17:20:37 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9979 -0.0252 0.1260 -0.0124 -0.3769 -0.2731 0.0000 2 Li :s -0.0024 0.3230 0.0707 0.0192 -1.2582 -0.8067 0.0000 3 Li :s -0.0038 0.1051 -0.8266 0.7245 1.6151 0.4365 -0.0000 4 Li :pz -0.0152 0.2933 0.1931 -0.3325 0.8050 -0.7464 -0.0000 5 Li :pz 0.0029 0.0022 0.4944 1.1008 -0.3203 0.2571 -0.0000 6 Li :dxx -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 -0.5000 7 Li :dyy -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 0.5000 8 Li :dzz -0.0047 0.0299 -0.0283 0.0224 -0.0726 0.3515 -0.0000 9 H :s 0.0073 0.6803 0.1159 -0.1624 0.0362 0.1695 0.0000 10 H :s 0.0111 -0.1180 0.0493 -0.4876 -0.3626 0.3774 -0.0000 11 H :pz -0.0014 -0.0139 -0.0014 0.0068 0.0159 0.0070 -0.0000 Orbital 8 9 10 11 1 Li :s -1.2094 -0.6255 -0.1620 -0.9665 2 Li :s -3.0284 -3.1040 -0.9834 -2.6461 3 Li :s -0.0081 -0.4670 0.1895 0.0275 4 Li :pz -2.5658 0.5597 -0.3800 -1.5687 5 Li :pz 0.0061 -0.0685 0.2993 0.1447 6 Li :dxx 0.5773 0.9246 0.3668 0.5020 7 Li :dyy 0.5773 0.9246 0.3668 0.5020 8 Li :dzz -0.7986 1.2594 -0.0346 -0.1117 9 H :s -0.1704 -0.4571 2.4125 -0.0616 10 H :s 4.1833 -0.2905 -2.2079 2.2296 11 H :pz -0.0087 0.0196 -0.0324 -1.1987 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0768 -1.2697 0.1525 -0.2153 2 Li :px 0.9483 0.8628 -0.0526 0.0641 3 Li :dxz -0.0523 0.1180 0.9939 -0.3110 4 H :px 0.0080 -0.0105 -0.0061 1.0631 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0768 -1.2697 0.1525 -0.2153 2 Li :py 0.9483 0.8628 -0.0526 0.0641 3 Li :dyz -0.0523 0.1180 0.9939 -0.3110 4 H :py 0.0080 -0.0105 -0.0061 1.0631 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:37 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -8.0070012840284672 Iter. 1: Coupled cluster CC2 energy : -8.0069993213676884 Iter. 2: Coupled cluster CC2 energy : -8.0071240582272392 Iter. 3: Coupled cluster CC2 energy : -8.0071364858651464 Iter. 4: Coupled cluster CC2 energy : -8.0071335738729168 Iter. 5: Coupled cluster CC2 energy : -8.0071338578012377 Iter. 6: Coupled cluster CC2 energy : -8.0071338903733764 Iter. 7: Coupled cluster CC2 energy : -8.0071338849048477 CC2 energy converged to within 0.10D-07 is -8.007133884905 Final 2-norm of the CC vector function: 1.38775650D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9827966738 Total MP2 energy: -8.0070012840 Total CC2 energy: -8.0071338849 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1404336322 3.8213935230 2 0.2497368121 6.7956843454 3 0.2837673767 7.7217031132 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.866700252661410 @@ 1 2 -7.757397072805107 @@ 1 3 -7.723366508219618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0417 % Double Excitation Contribution : 3.9583 % ||T1||/||T2|| : 4.9258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.939584 | | 1 1 | 3 2 | 12 | | 0.243156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.097252 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.123570 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.079051 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2778 % Double Excitation Contribution : 2.7222 % ||T1||/||T2|| : 5.9779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.968732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.051513 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118414 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037455 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.051090 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7406 % Double Excitation Contribution : 4.2594 % ||T1||/||T2|| : 4.7410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.257900 | | 1 1 | 3 2 | 12 | | 0.932711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.107661 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.118700 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083144 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041277 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1205066770 3.2791534876 2 0.2164180753 5.8890353974 3 0.2841326137 7.7316417167 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.886627207908250 @@ 1 2 -7.790715809590684 @@ 1 3 -7.723001271252846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4928 % Double Excitation Contribution (+/-): 0.0015 % / 0.5057 % ||T1||/||T2|| : 14.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.897933 | | 1 1 | 2 2 | 11 | | -0.336246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.041457 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037432 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3964 % Double Excitation Contribution (+/-): 0.0008 % / 0.6028 % ||T1||/||T2|| : 12.8325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.310220 | | 1 1 | 2 2 | 11 | | 0.899871 | | 1 1 | 3 2 | 12 | | 0.238774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.056969 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.019135 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.023100 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0100 % Double Excitation Contribution (+/-): 0.0015 % / 0.9885 % ||T1||/||T2|| : 10.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.266146 | | 1 1 | 3 2 | 12 | | 0.944346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037177 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.040473 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.056366 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042304 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019900 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1776985008 4.8354221787 2 0.2829580748 7.6996808899 3 0.4492764184 12.2254332369 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.829435384110092 @@ 2 2 -7.724175810060941 @@ 2 3 -7.557857466527839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3537 % Double Excitation Contribution : 4.6463 % ||T1||/||T2|| : 4.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.912256 | | 2 1 | 2 2 | 6 | | -0.344101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.100523 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.124686 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086899 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067802 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8864 % Double Excitation Contribution : 4.1136 % ||T1||/||T2|| : 4.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.346891 | | 2 1 | 2 2 | 6 | | 0.914336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.067517 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.087696 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.097046 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.096449 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7325 % Double Excitation Contribution : 3.2675 % ||T1||/||T2|| : 5.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.981358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.051313 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045110 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.062595 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085222 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.080357 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036152 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1601781738 4.3586698304 2 0.2727093939 7.4208000962 3 0.4030055988 10.9663401869 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.846955711066810 @@ 2 2 -7.734424490964770 @@ 2 3 -7.604128286132942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4069 % Double Excitation Contribution (+/-): 0.0012 % / 0.5920 % ||T1||/||T2|| : 12.9457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.868826 | | 2 1 | 2 2 | 6 | | -0.450475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031483 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046343 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030377 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.0011 % / 0.8423 % ||T1||/||T2|| : 10.8425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.473823 | | 2 1 | 2 2 | 6 | | 0.856256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027265 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039007 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022847 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019927 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.033526 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.044648 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.030552 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3675 % Double Excitation Contribution (+/-): 0.0010 % / 0.6314 % ||T1||/||T2|| : 12.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.243434 | | 2 1 | 3 2 | 7 | | -0.962441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021528 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019218 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035688 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040555 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031143 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015906 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1776985008 4.8354221787 2 0.2829580748 7.6996808899 3 0.4492764184 12.2254332369 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.829435384110091 @@ 3 2 -7.724175810060942 @@ 3 3 -7.557857466527840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3537 % Double Excitation Contribution : 4.6463 % ||T1||/||T2|| : 4.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.912256 | | 3 1 | 2 2 | 6 | | -0.344101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.100523 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.124686 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086899 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067802 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8864 % Double Excitation Contribution : 4.1136 % ||T1||/||T2|| : 4.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.346891 | | 3 1 | 2 2 | 6 | | 0.914336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.067517 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.087696 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.097046 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.096449 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7325 % Double Excitation Contribution : 3.2675 % ||T1||/||T2|| : 5.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.981358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.051313 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045110 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.062595 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085222 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.080357 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036152 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1601781738 4.3586698304 2 0.2727093939 7.4208000962 3 0.4030055988 10.9663401869 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.846955711066809 @@ 3 2 -7.734424490964771 @@ 3 3 -7.604128286132944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4069 % Double Excitation Contribution (+/-): 0.0012 % / 0.5920 % ||T1||/||T2|| : 12.9457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.868826 | | 3 1 | 2 2 | 6 | | -0.450475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031483 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046343 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030377 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.0011 % / 0.8423 % ||T1||/||T2|| : 10.8425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.473823 | | 3 1 | 2 2 | 6 | | 0.856256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027265 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039007 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022847 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019927 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.033526 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.044648 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.030552 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3675 % Double Excitation Contribution (+/-): 0.0010 % / 0.6314 % ||T1||/||T2|| : 12.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.243434 | | 3 1 | 3 2 | 7 | | -0.962441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021528 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019218 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035688 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040555 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031143 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015906 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4363183449 11.8728261221 2 0.6947758028 18.9058113092 3 0.8307022253 22.6045574180 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.570815539960460 @@ 4 2 -7.312358082126880 @@ 4 3 -7.176431659558743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1570 % Double Excitation Contribution : 4.8430 % ||T1||/||T2|| : 4.4326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.975483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.054427 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044620 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044620 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.052467 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.091820 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.104797 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102938 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.195097 Printed all double excitations greater than 0.044014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2542 % Double Excitation Contribution : 99.7458 % ||T1||/||T2|| : 0.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.050421 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010084 Printed all double excitations greater than 0.199746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707106 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.140 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4353012131 11.8451485556 2 0.6940496782 18.8860524538 3 0.8307022406 22.6045578332 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.571832671847404 @@ 4 2 -7.313084206724151 @@ 4 3 -7.176431644297759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3473 % Double Excitation Contribution (+/-): 0.0008 % / 0.6519 % ||T1||/||T2|| : 12.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.036692 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.047354 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.038904 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0071338849048477 Iter. 1: Coupled cluster CCSD energy : -8.0128682795974342 Iter. 2: Coupled cluster CCSD energy : -8.0152279536660060 Iter. 3: Coupled cluster CCSD energy : -8.0153654522703786 Iter. 4: Coupled cluster CCSD energy : -8.0154414199233486 Iter. 5: Coupled cluster CCSD energy : -8.0154325322486493 Iter. 6: Coupled cluster CCSD energy : -8.0154315635823679 Iter. 7: Coupled cluster CCSD energy : -8.0154340484540789 Iter. 8: Coupled cluster CCSD energy : -8.0154346216261310 Iter. 9: Coupled cluster CCSD energy : -8.0154345759348384 Iter. 10: Coupled cluster CCSD energy : -8.0154345607686377 Iter. 11: Coupled cluster CCSD energy : -8.0154345650076824 CCSD energy converged to within 0.10D-07 is -8.015434565008 Final 2-norm of the CC vector function: 4.18552226D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0071338849 Total CCSD energy: -8.0154345650 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1311144927 3.5678068357 2 0.2405234839 6.5449769312 3 0.2768161499 7.5325506113 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.884320072330027 @@ 1 2 -7.774911081134724 @@ 1 3 -7.738618415076236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7915 % Double Excitation Contribution : 9.2085 % ||T1||/||T2|| : 3.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.909679 | | 1 1 | 3 2 | 12 | | 0.242468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120455 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181083 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139149 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.190569 Printed all double excitations greater than 0.060691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8803 % Double Excitation Contribution : 7.1197 % ||T1||/||T2|| : 3.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092513 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.170990 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104703 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4081 % Double Excitation Contribution : 8.5919 % ||T1||/||T2|| : 3.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.266329 | | 1 1 | 3 2 | 12 | | 0.905295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.123610 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.163282 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.136285 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.130467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.191215 Printed all double excitations greater than 0.058624 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174593225 3.1962307543 2 0.2135273142 5.8103737854 3 0.2764705478 7.5231462987 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897975242480210 @@ 1 2 -7.801907250832135 @@ 1 3 -7.738964017214321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7315 % Double Excitation Contribution (+/-): 0.0021 % / 1.2664 % ||T1||/||T2|| : 8.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.905307 | | 1 1 | 2 2 | 11 | | -0.305809 | | 1 1 | 3 2 | 12 | | 0.208379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060754 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057743 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5463 % Double Excitation Contribution (+/-): 0.0009 % / 1.4528 % ||T1||/||T2|| : 8.2335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.254002 | | 1 1 | 2 2 | 11 | | 0.913941 | | 1 1 | 3 2 | 12 | | 0.235945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080152 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026392 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044205 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7062 % Double Excitation Contribution (+/-): 0.0019 % / 2.2919 % ||T1||/||T2|| : 6.5265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.276015 | | 1 1 | 3 2 | 12 | | 0.933389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039622 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060115 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.082826 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.069330 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1683903923 4.5821356616 2 0.2741940414 7.4611994077 3 0.4391808256 11.9507181841 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.847044172726134 @@ 2 2 -7.741240523641183 @@ 2 3 -7.576253739370912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2728 % Double Excitation Contribution : 9.7272 % ||T1||/||T2|| : 3.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879486 | | 2 1 | 2 2 | 6 | | -0.354427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123302 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.166877 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132293 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128438 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066236 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.190024 Printed all double excitations greater than 0.062377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9181 % Double Excitation Contribution : 9.0819 % ||T1||/||T2|| : 3.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.365880 | | 2 1 | 2 2 | 6 | | 0.878921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076665 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.123762 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.148925 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148343 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2808 % Double Excitation Contribution : 8.7192 % ||T1||/||T2|| : 3.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.951668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111220 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161577 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149456 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059056 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543383985 4.1997614611 2 0.2658876715 7.2351715869 3 0.3965498473 10.7906702537 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.861096166464359 @@ 2 2 -7.749546893469825 @@ 2 3 -7.618884717693911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1996 % Double Excitation Contribution (+/-): 0.0016 % / 1.7988 % ||T1||/||T2|| : 7.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866167 | | 2 1 | 2 2 | 6 | | -0.447141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051599 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072725 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055786 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058139 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030176 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8974 % Double Excitation Contribution (+/-): 0.0015 % / 2.1011 % ||T1||/||T2|| : 6.8235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.466190 | | 2 1 | 2 2 | 6 | | 0.855946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031666 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046761 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033195 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036437 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053628 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072879 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057312 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.029001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1102 % Double Excitation Contribution (+/-): 0.0012 % / 1.8886 % ||T1||/||T2|| : 7.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.213961 | | 2 1 | 3 2 | 7 | | -0.963761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030732 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029630 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062046 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072387 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056240 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1683903923 4.5821356616 2 0.2741940414 7.4611994077 3 0.4391808256 11.9507181841 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.847044172726133 @@ 3 2 -7.741240523641183 @@ 3 3 -7.576253739370912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2728 % Double Excitation Contribution : 9.7272 % ||T1||/||T2|| : 3.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879486 | | 3 1 | 2 2 | 6 | | -0.354427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123302 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.166877 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132293 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128438 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066236 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.190024 Printed all double excitations greater than 0.062377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9181 % Double Excitation Contribution : 9.0819 % ||T1||/||T2|| : 3.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.365880 | | 3 1 | 2 2 | 6 | | 0.878921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076665 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.123762 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.148925 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148343 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2808 % Double Excitation Contribution : 8.7192 % ||T1||/||T2|| : 3.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.951668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111220 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161577 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149456 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059056 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543383985 4.1997614611 2 0.2658876715 7.2351715869 3 0.3965498473 10.7906702537 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.861096166464359 @@ 3 2 -7.749546893469826 @@ 3 3 -7.618884717693910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1996 % Double Excitation Contribution (+/-): 0.0016 % / 1.7988 % ||T1||/||T2|| : 7.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866167 | | 3 1 | 2 2 | 6 | | -0.447141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051599 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072725 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055786 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058139 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030176 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8974 % Double Excitation Contribution (+/-): 0.0015 % / 2.1011 % ||T1||/||T2|| : 6.8235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.466190 | | 3 1 | 2 2 | 6 | | 0.855946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031666 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046761 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033195 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036437 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053628 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072879 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057312 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.029001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1102 % Double Excitation Contribution (+/-): 0.0012 % / 1.8886 % ||T1||/||T2|| : 7.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.213961 | | 3 1 | 3 2 | 7 | | -0.963761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030732 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029630 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062046 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072387 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056240 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027494 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4244519898 11.5499261719 2 0.5882200678 16.0062822645 3 0.6830673088 18.5872069805 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.590982575254712 @@ 4 2 -7.427214497223815 @@ 4 3 -7.332367256227112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2649 % Double Excitation Contribution : 10.7351 % ||T1||/||T2|| : 2.8836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121707 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161651 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140575 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.188960 Printed all double excitations greater than 0.065529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7545 % Double Excitation Contribution : 99.2455 % ||T1||/||T2|| : 0.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.086863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.591523 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428438 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.261466 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428438 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.261466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.017373 Printed all double excitations greater than 0.199244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.629914 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.305693 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.629915 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.305693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4251050632 11.5676972046 2 0.5732958938 15.6001748332 3 0.6880046946 18.7215600817 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.590329501796388 @@ 4 2 -7.442138671170041 @@ 4 3 -7.327429870455147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7913 % Double Excitation Contribution (+/-): 0.0010 % / 2.2077 % ||T1||/||T2|| : 6.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064605 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085148 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.072986 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0033 % / 99.9967 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.586432 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434025 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.278498 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434031 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233225 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.278491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1622 % Double Excitation Contribution (+/-): 0.0015 % / 99.8364 % ||T1||/||T2|| : 0.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.040272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628200 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.302636 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628221 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.302613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008054 Printed all double excitations greater than 0.199838 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0154345650076824 Iter. 1: Coupled cluster CC3 energy : -8.0154466809943870 Iter. 2: Coupled cluster CC3 energy : -8.0154488901177707 Iter. 3: Coupled cluster CC3 energy : -8.0154497902464428 Iter. 4: Coupled cluster CC3 energy : -8.0154501659265165 Iter. 5: Coupled cluster CC3 energy : -8.0154502281625852 Iter. 6: Coupled cluster CC3 energy : -8.0154502066947266 Iter. 7: Coupled cluster CC3 energy : -8.0154502069317832 CC3 energy converged to within 0.10D-07 is -8.015450206932 Final 2-norm of the CC vector function: 3.16709092D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0154345650 Total CC3 energy: -8.0154502069 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.276816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1310340014 3.5656165577 2 0.2405137997 6.5447134105 3 0.2767776250 7.5315022952 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.884416205492376 @@ 1 2 -7.774936407267763 @@ 1 3 -7.738672581910354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7485 % Double Excitation Contribution : 9.2515 % ||T1||/||T2|| : 3.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.909376 | | 1 1 | 3 2 | 12 | | 0.242567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8622 % Double Excitation Contribution : 7.1378 % ||T1||/||T2|| : 3.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092721 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.171258 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104858 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3755 % Double Excitation Contribution : 8.6245 % ||T1||/||T2|| : 3.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.266560 | | 1 1 | 3 2 | 12 | | 0.905146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.123967 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.163649 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.136558 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.130563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191181 Printed all double excitations greater than 0.058735 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131034 3.565617 2 0.240514 6.544713 3 0.276778 7.531502 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.738672581435631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7485 % Double Excitation Contribution : 9.2515 % ||T1||/||T2|| : 3.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.909376 | | 1 1 | 3 2 | 12 | | 0.242567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8622 % Double Excitation Contribution : 7.1378 % ||T1||/||T2|| : 3.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092721 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.171258 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104858 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3755 % Double Excitation Contribution : 8.6245 % ||T1||/||T2|| : 3.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.266560 | | 1 1 | 3 2 | 12 | | 0.905146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.123967 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.163649 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.136558 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.130563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191181 Printed all double excitations greater than 0.058735 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131035 3.565634 2 0.240514 6.544712 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.774936453749214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7485 % Double Excitation Contribution : 9.2515 % ||T1||/||T2|| : 3.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.909377 | | 1 1 | 3 2 | 12 | | 0.242567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8621 % Double Excitation Contribution : 7.1379 % ||T1||/||T2|| : 3.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092721 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.171258 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104858 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053434 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131036 3.565684 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.884413729003835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7485 % Double Excitation Contribution : 9.2515 % ||T1||/||T2|| : 3.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.909377 | | 1 1 | 3 2 | 12 | | 0.242567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.276471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174702242 3.1965274029 2 0.2135400490 5.8107203180 3 0.2764315547 7.5220852426 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897979982769825 @@ 1 2 -7.801910157914201 @@ 1 3 -7.739018652237103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.0021 % / 1.2712 % ||T1||/||T2|| : 8.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.905298 | | 1 1 | 2 2 | 11 | | -0.305644 | | 1 1 | 3 2 | 12 | | 0.208592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.0009 % / 1.4568 % ||T1||/||T2|| : 8.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.253828 | | 1 1 | 2 2 | 11 | | 0.913941 | | 1 1 | 3 2 | 12 | | 0.236008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080319 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026440 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044235 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6957 % Double Excitation Contribution (+/-): 0.0020 % / 2.3023 % ||T1||/||T2|| : 6.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.276124 | | 1 1 | 3 2 | 12 | | 0.933273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039708 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060347 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.083033 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.069483 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197682 Printed all double excitations greater than 0.030360 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117470 3.196527 2 0.213540 5.810720 3 0.276432 7.522085 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.739018652489422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.0021 % / 1.2712 % ||T1||/||T2|| : 8.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.905298 | | 1 1 | 2 2 | 11 | | -0.305644 | | 1 1 | 3 2 | 12 | | 0.208592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.0009 % / 1.4568 % ||T1||/||T2|| : 8.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.253828 | | 1 1 | 2 2 | 11 | | 0.913941 | | 1 1 | 3 2 | 12 | | 0.236008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080319 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026440 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044235 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6957 % Double Excitation Contribution (+/-): 0.0020 % / 2.3023 % ||T1||/||T2|| : 6.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.276124 | | 1 1 | 3 2 | 12 | | 0.933273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039708 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060347 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.083033 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.069483 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197682 Printed all double excitations greater than 0.030360 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117470 3.196512 2 0.213540 5.810709 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.801910578719284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.0021 % / 1.2712 % ||T1||/||T2|| : 8.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.905298 | | 1 1 | 2 2 | 11 | | -0.305644 | | 1 1 | 3 2 | 12 | | 0.208592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.0009 % / 1.4568 % ||T1||/||T2|| : 8.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.253825 | | 1 1 | 2 2 | 11 | | 0.913942 | | 1 1 | 3 2 | 12 | | 0.236007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080319 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026439 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044235 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024147 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117469 3.196489 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.897981401003422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.0021 % / 1.2712 % ||T1||/||T2|| : 8.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.905298 | | 1 1 | 2 2 | 11 | | -0.305644 | | 1 1 | 3 2 | 12 | | 0.208592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.439181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1683437603 4.5808667411 2 0.2741351900 7.4595979805 3 0.4391602206 11.9501574922 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.847106446623719 @@ 2 2 -7.741315016932711 @@ 2 3 -7.576289986342895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879175 | | 2 1 | 2 2 | 6 | | -0.354720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8904 % Double Excitation Contribution : 9.1096 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.366222 | | 2 1 | 2 2 | 6 | | 0.878622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2513 % Double Excitation Contribution : 8.7487 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.951525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168344 4.580867 2 0.274135 7.459598 3 0.439160 11.950157 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.576289986174368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879175 | | 2 1 | 2 2 | 6 | | -0.354720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8904 % Double Excitation Contribution : 9.1096 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.366222 | | 2 1 | 2 2 | 6 | | 0.878622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2513 % Double Excitation Contribution : 8.7487 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.951525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168346 4.580930 2 0.274138 7.459666 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.741312517831796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879180 | | 2 1 | 2 2 | 6 | | -0.354707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8904 % Double Excitation Contribution : 9.1096 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.366209 | | 2 1 | 2 2 | 6 | | 0.878627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076863 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124067 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148511 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168347 4.580968 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.847102733389683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879180 | | 2 1 | 2 2 | 6 | | -0.354707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.396550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543141474 4.1991015538 2 0.2658553612 7.2342923778 3 0.3965266414 10.7900387894 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.861136059536100 @@ 2 2 -7.749594845736238 @@ 2 3 -7.618923565504274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866011 | | 2 1 | 2 2 | 6 | | -0.447365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.0015 % / 2.1084 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.466381 | | 2 1 | 2 2 | 6 | | 0.855820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1018 % Double Excitation Contribution (+/-): 0.0012 % / 1.8970 % ||T1||/||T2|| : 7.1889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.213779 | | 2 1 | 3 2 | 7 | | -0.963764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027555 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154314 4.199102 2 0.265855 7.234292 3 0.396527 10.790039 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.618923565640449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866011 | | 2 1 | 2 2 | 6 | | -0.447365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.0015 % / 2.1084 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.466381 | | 2 1 | 2 2 | 6 | | 0.855820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1018 % Double Excitation Contribution (+/-): 0.0012 % / 1.8970 % ||T1||/||T2|| : 7.1889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.213779 | | 2 1 | 3 2 | 7 | | -0.963764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027555 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154314 4.199086 2 0.265855 7.234281 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.749595272178724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866015 | | 2 1 | 2 2 | 6 | | -0.447359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.0015 % / 2.1084 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.466374 | | 2 1 | 2 2 | 6 | | 0.855823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031793 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154313 4.199075 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.861137040834762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866015 | | 2 1 | 2 2 | 6 | | -0.447359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.439181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1683437603 4.5808667411 2 0.2741351900 7.4595979805 3 0.4391602206 11.9501574922 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.847106446623718 @@ 3 2 -7.741315016932711 @@ 3 3 -7.576289986342895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879175 | | 3 1 | 2 2 | 6 | | -0.354720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8904 % Double Excitation Contribution : 9.1096 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.366222 | | 3 1 | 2 2 | 6 | | 0.878622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2513 % Double Excitation Contribution : 8.7487 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.951525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168344 4.580867 2 0.274135 7.459598 3 0.439160 11.950157 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.576289986174369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879175 | | 3 1 | 2 2 | 6 | | -0.354720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8904 % Double Excitation Contribution : 9.1096 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.366222 | | 3 1 | 2 2 | 6 | | 0.878622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2513 % Double Excitation Contribution : 8.7487 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.951525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168346 4.580930 2 0.274138 7.459666 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.741312517831796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879180 | | 3 1 | 2 2 | 6 | | -0.354707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8904 % Double Excitation Contribution : 9.1096 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.366209 | | 3 1 | 2 2 | 6 | | 0.878627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076863 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124067 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148511 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168347 4.580968 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.847102733389683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2392 % Double Excitation Contribution : 9.7608 % ||T1||/||T2|| : 3.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879180 | | 3 1 | 2 2 | 6 | | -0.354707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062485 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.396550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543141474 4.1991015538 2 0.2658553612 7.2342923778 3 0.3965266414 10.7900387894 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.861136059536100 @@ 3 2 -7.749594845736238 @@ 3 3 -7.618923565504275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866011 | | 3 1 | 2 2 | 6 | | -0.447365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.0015 % / 2.1084 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.466381 | | 3 1 | 2 2 | 6 | | 0.855820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1018 % Double Excitation Contribution (+/-): 0.0012 % / 1.8970 % ||T1||/||T2|| : 7.1889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.213779 | | 3 1 | 3 2 | 7 | | -0.963764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027555 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154314 4.199102 2 0.265855 7.234292 3 0.396527 10.790039 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.618923565640450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866011 | | 3 1 | 2 2 | 6 | | -0.447365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.0015 % / 2.1084 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.466381 | | 3 1 | 2 2 | 6 | | 0.855820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1018 % Double Excitation Contribution (+/-): 0.0012 % / 1.8970 % ||T1||/||T2|| : 7.1889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.213779 | | 3 1 | 3 2 | 7 | | -0.963764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027555 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154314 4.199086 2 0.265855 7.234281 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.749595272178724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866015 | | 3 1 | 2 2 | 6 | | -0.447359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.0015 % / 2.1084 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.466374 | | 3 1 | 2 2 | 6 | | 0.855823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031793 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154313 4.199075 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.861137040834762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1927 % Double Excitation Contribution (+/-): 0.0017 % / 1.8056 % ||T1||/||T2|| : 7.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866015 | | 3 1 | 2 2 | 6 | | -0.447359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026887 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.683067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4244096763 11.5487747644 2 0.5871527501 15.9772390724 3 0.6820159978 18.5585993548 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.591040530625817 @@ 4 2 -7.428297456851255 @@ 4 3 -7.333434209084115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2263 % Double Excitation Contribution : 10.7737 % ||T1||/||T2|| : 2.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944596 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121975 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161863 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140711 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7612 % Double Excitation Contribution : 99.2388 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.087246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.592182 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428627 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.260617 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428627 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.260617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.017450 Printed all double excitations greater than 0.199237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630391 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304815 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630391 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.682016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424410 11.548775 2 0.587153 15.977248 3 0.682016 18.558608 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.333433875733896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2263 % Double Excitation Contribution : 10.7737 % ||T1||/||T2|| : 2.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944596 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121975 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161863 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140711 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7612 % Double Excitation Contribution : 99.2388 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.087246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.592182 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428627 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.260617 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428627 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.260617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.017450 Printed all double excitations greater than 0.199237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630391 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304815 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630391 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424411 11.548813 2 0.587183 15.978065 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.428267111522264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2266 % Double Excitation Contribution : 10.7734 % ||T1||/||T2|| : 2.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121977 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161865 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140713 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.188920 Printed all double excitations greater than 0.065646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7610 % Double Excitation Contribution : 99.2390 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.087232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.592183 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428628 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.260618 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428628 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.260617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.017447 Printed all double excitations greater than 0.199238 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424413 11.548875 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.591036863702769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2269 % Double Excitation Contribution : 10.7731 % ||T1||/||T2|| : 2.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121973 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161864 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140709 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.188920 Printed all double excitations greater than 0.065645 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.688005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4250913414 11.5673238158 2 0.5721898003 15.5700764963 3 0.6869604494 18.6931447253 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.590358865507174 @@ 4 2 -7.443260406657217 @@ 4 3 -7.328489757544377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7833 % Double Excitation Contribution (+/-): 0.0010 % / 2.2157 % ||T1||/||T2|| : 6.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988854 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0032 % / 99.9968 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.587018 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434309 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277648 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434309 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233513 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.277647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1619 % Double Excitation Contribution (+/-): 0.0014 % / 99.8366 % ||T1||/||T2|| : 0.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.040239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628680 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301767 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628681 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008048 Printed all double excitations greater than 0.199838 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425091 11.567324 2 0.572190 15.570086 3 0.686961 18.693154 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.328489428880772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7833 % Double Excitation Contribution (+/-): 0.0010 % / 2.2157 % ||T1||/||T2|| : 6.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988854 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0032 % / 99.9968 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.587018 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434309 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277648 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434309 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233513 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.277647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1619 % Double Excitation Contribution (+/-): 0.0014 % / 99.8366 % ||T1||/||T2|| : 0.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.040239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628680 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301767 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628681 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008048 Printed all double excitations greater than 0.199838 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425090 11.567300 2 0.572228 15.571107 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.443222533267571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7833 % Double Excitation Contribution (+/-): 0.0010 % / 2.2157 % ||T1||/||T2|| : 6.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988854 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0032 % / 99.9968 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.587018 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434309 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277648 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434309 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233513 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.277647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425089 11.567273 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.590360735065907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7833 % Double Excitation Contribution (+/-): 0.0010 % / 2.2157 % ||T1||/||T2|| : 6.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988854 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029777 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9827966738 Total MP2 energy: -8.0070012840 Total CC2 energy: -8.0071338849 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1404336 | 3.82139 | 30821.619 | 96.04 | | ^1A1 | 2 | 0.2497368 | 6.79568 | 54810.894 | 97.28 | | ^1A1 | 3 | 0.2837674 | 7.72170 | 62279.740 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1205067 | 3.27915 | 26448.158 | 99.49 | | ^3A1 | 2 | 0.2164181 | 5.88904 | 47498.277 | 99.40 | | ^3A1 | 3 | 0.2841326 | 7.73164 | 62359.900 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1776985 | 4.83542 | 39000.313 | 95.35 | | ^1B1 | 2 | 0.2829581 | 7.69968 | 62102.119 | 95.89 | | ^1B1 | 3 | 0.4492764 | 12.22543 | 98604.775 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1601782 | 4.35867 | 35155.045 | 99.41 | | ^3B1 | 2 | 0.2727094 | 7.42080 | 59852.793 | 99.16 | | ^3B1 | 3 | 0.4030056 | 10.96634 | 88449.504 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1776985 | 4.83542 | 39000.313 | 95.35 | | ^1B2 | 2 | 0.2829581 | 7.69968 | 62102.119 | 95.89 | | ^1B2 | 3 | 0.4492764 | 12.22543 | 98604.775 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1601782 | 4.35867 | 35155.045 | 99.41 | | ^3B2 | 2 | 0.2727094 | 7.42080 | 59852.793 | 99.16 | | ^3B2 | 3 | 0.4030056 | 10.96634 | 88449.504 | 99.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4363183 | 11.87283 | 95760.807 | 95.16 | | ^1A2 | 2 | 0.6947758 | 18.90581 | 152485.662 | 0.25 | | ^1A2 | 3 | 0.8307022 | 22.60456 | 182318.063 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4353012 | 11.84515 | 95537.572 | 99.35 | | ^3A2 | 2 | 0.6940497 | 18.88605 | 152326.296 | 0.00 | | ^3A2 | 3 | 0.8307022 | 22.60456 | 182318.066 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8667002527 2 ^1A1 -7.7573970728 3 ^1A1 -7.7233665082 1 ^3A1 -7.8866272079 2 ^3A1 -7.7907158096 3 ^3A1 -7.7230012713 1 ^1B1 -7.8294353841 2 ^1B1 -7.7241758101 3 ^1B1 -7.5578574665 1 ^3B1 -7.8469557111 2 ^3B1 -7.7344244910 3 ^3B1 -7.6041282861 1 ^1B2 -7.8294353841 2 ^1B2 -7.7241758101 3 ^1B2 -7.5578574665 1 ^3B2 -7.8469557111 2 ^3B2 -7.7344244910 3 ^3B2 -7.6041282861 1 ^1A2 -7.5708155400 2 ^1A2 -7.3123580821 3 ^1A2 -7.1764316596 1 ^3A2 -7.5718326718 2 ^3A2 -7.3130842067 3 ^3A2 -7.1764316443 Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0071338849 Total CCSD energy: -8.0154345650 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1311145 | 3.56781 | 28776.305 | 90.79 | | ^1A1 | 2 | 0.2405235 | 6.54498 | 52788.802 | 92.88 | | ^1A1 | 3 | 0.2768161 | 7.53255 | 60754.122 | 91.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1174593 | 3.19623 | 25779.341 | 98.73 | | ^3A1 | 2 | 0.2135273 | 5.81037 | 46863.828 | 98.55 | | ^3A1 | 3 | 0.2764705 | 7.52315 | 60678.271 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1683904 | 4.58214 | 36957.419 | 90.27 | | ^1B1 | 2 | 0.2741940 | 7.46120 | 60178.636 | 90.92 | | ^1B1 | 3 | 0.4391808 | 11.95072 | 96389.049 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1543384 | 4.19976 | 33873.363 | 98.20 | | ^3B1 | 2 | 0.2658877 | 7.23517 | 58355.598 | 97.90 | | ^3B1 | 3 | 0.3965498 | 10.79067 | 87032.631 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1683904 | 4.58214 | 36957.419 | 90.27 | | ^1B2 | 2 | 0.2741940 | 7.46120 | 60178.636 | 90.92 | | ^1B2 | 3 | 0.4391808 | 11.95072 | 96389.049 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1543384 | 4.19976 | 33873.363 | 98.20 | | ^3B2 | 2 | 0.2658877 | 7.23517 | 58355.598 | 97.90 | | ^3B2 | 3 | 0.3965498 | 10.79067 | 87032.631 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4244520 | 11.54993 | 93156.443 | 89.26 | | ^1A2 | 2 | 0.5882201 | 16.00628 | 129099.381 | 0.75 | | ^1A2 | 3 | 0.6830673 | 18.58721 | 149915.944 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4251051 | 11.56770 | 93299.776 | 97.79 | | ^3A2 | 2 | 0.5732959 | 15.60017 | 125823.904 | 0.00 | | ^3A2 | 3 | 0.6880047 | 18.72156 | 150999.575 | 0.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8843200723 2 ^1A1 -7.7749110811 3 ^1A1 -7.7386184151 1 ^3A1 -7.8979752425 2 ^3A1 -7.8019072508 3 ^3A1 -7.7389640172 1 ^1B1 -7.8470441727 2 ^1B1 -7.7412405236 3 ^1B1 -7.5762537394 1 ^3B1 -7.8610961665 2 ^3B1 -7.7495468935 3 ^3B1 -7.6188847177 1 ^1B2 -7.8470441727 2 ^1B2 -7.7412405236 3 ^1B2 -7.5762537394 1 ^3B2 -7.8610961665 2 ^3B2 -7.7495468935 3 ^3B2 -7.6188847177 1 ^1A2 -7.5909825753 2 ^1A2 -7.4272144972 3 ^1A2 -7.3323672562 1 ^3A2 -7.5903295018 2 ^3A2 -7.4421386712 3 ^3A2 -7.3274298705 Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0154345650 Total CC3 energy: -8.0154502069 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1310365 | 3.56568 | 28759.182 | 90.75 | | ^1A1 | 2 | 0.2405138 | 6.54471 | 52786.667 | 92.86 | | ^1A1 | 3 | 0.2767776 | 7.53150 | 60745.667 | 91.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1174688 | 3.19649 | 25781.423 | 98.73 | | ^3A1 | 2 | 0.2135396 | 5.81071 | 46866.531 | 98.54 | | ^3A1 | 3 | 0.2764316 | 7.52209 | 60669.713 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1683475 | 4.58097 | 36947.999 | 90.24 | | ^1B1 | 2 | 0.2741377 | 7.45967 | 60166.268 | 90.89 | | ^1B1 | 3 | 0.4391602 | 11.95016 | 96384.527 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1543132 | 4.19907 | 33867.825 | 98.19 | | ^3B1 | 2 | 0.2658549 | 7.23428 | 58348.413 | 97.89 | | ^3B1 | 3 | 0.3965266 | 10.79004 | 87027.538 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1683475 | 4.58097 | 36947.999 | 90.24 | | ^1B2 | 2 | 0.2741377 | 7.45967 | 60166.268 | 90.89 | | ^1B2 | 3 | 0.4391602 | 11.95016 | 96384.527 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1543132 | 4.19907 | 33867.825 | 98.19 | | ^3B2 | 2 | 0.2658549 | 7.23428 | 58348.413 | 97.89 | | ^3B2 | 3 | 0.3965266 | 10.79004 | 87027.538 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4244133 | 11.54887 | 93147.961 | 89.23 | | ^1A2 | 2 | 0.5871831 | 15.97806 | 128871.792 | 0.76 | | ^1A2 | 3 | 0.6820163 | 18.55861 | 149685.281 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4250895 | 11.56727 | 93296.354 | 97.78 | | ^3A2 | 2 | 0.5722277 | 15.57111 | 125589.457 | 0.00 | | ^3A2 | 3 | 0.6869608 | 18.69315 | 150770.462 | 0.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8844137290 2 ^1A1 -7.7749364537 3 ^1A1 -7.7386725814 1 ^3A1 -7.8979814010 2 ^3A1 -7.8019105787 3 ^3A1 -7.7390186525 1 ^1B1 -7.8471027334 2 ^1B1 -7.7413125178 3 ^1B1 -7.5762899862 1 ^3B1 -7.8611370408 2 ^3B1 -7.7495952722 3 ^3B1 -7.6189235656 1 ^1B2 -7.8471027334 2 ^1B2 -7.7413125178 3 ^1B2 -7.5762899862 1 ^3B2 -7.8611370408 2 ^3B2 -7.7495952722 3 ^3B2 -7.6189235656 1 ^1A2 -7.5910368637 2 ^1A2 -7.4282671115 3 ^1A2 -7.3334338757 1 ^3A2 -7.5903607351 2 ^3A2 -7.4432225333 3 ^3A2 -7.3284894289 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 165.213 24.863 Date and time (Linux) : Wed Oct 9 17:21:02 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 45 seconds Total wall time used in DALTON: 24.92 seconds Date and time (Linux) : Wed Oct 9 17:21:02 2019 Host name : nazare070.cluster