************************************************************************ *************** 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 17:21:06 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 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 .FREEZE 1 0 *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 1.200 ******************************************************************* *********** 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 -0.15072478 Isotope 1 1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.355351 0.000000 1.000000 0.000000 IC 0.355351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1422194.98 MHz ( 47.439318 cm-1) @ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213 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: 0.04 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 -2.600267 -0.480772 -0.151549 -0.071412 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 17:21:06 2019 Host name : nazare063.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 -Implicit frozen core calculation -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 -7.42401734250 1.04D+00 -7.42D+00 2 0 0 0 Virial theorem: -V/T = 1.805566 @ MULPOP Li 0.46; H -0.46; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.48872850826 2.25D-01 -6.47D-02 2 0 0 0 Virial theorem: -V/T = 1.858816 @ MULPOP Li -0.67; H 0.67; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.49665362899 6.20D-02 -7.93D-03 2 0 0 0 Virial theorem: -V/T = 1.867328 @ MULPOP Li -0.93; H 0.93; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.49849731576 2.82D-02 -1.84D-03 2 0 0 0 Virial theorem: -V/T = 1.868550 @ MULPOP Li -0.96; H 0.96; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.49913040689 6.79D-03 -6.33D-04 2 0 0 0 Virial theorem: -V/T = 1.868864 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 6 -7.49917645039 1.45D-03 -4.60D-05 2 0 0 0 Virial theorem: -V/T = 1.868878 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 7 -7.49917839938 1.14D-04 -1.95D-06 2 0 0 0 Virial theorem: -V/T = 1.868904 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 8 -7.49917840478 1.35D-05 -5.40D-09 2 0 0 0 Virial theorem: -V/T = 1.868905 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 9 -7.49917840483 1.79D-06 -4.90D-11 2 0 0 0 Virial theorem: -V/T = 1.868906 @ MULPOP Li -0.97; H 0.97; ----------------------------------------------------------------------------- @ 10 -7.49917840483 3.72D-07 -8.60D-13 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.499178404829 3.72D-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 -2.63733808 -0.29471246 0.00097525 0.08876938 0.13411018 0.35030371 0.36959419 0.64793686 0.81747066 1.63129507 3.29096513 2 B1 0.04373098 0.16495240 0.36880107 1.57076713 3 B2 0.04373098 0.16495240 0.36880107 1.57076713 4 A2 0.36959419 E(LUMO) : 0.00097525 au (symmetry 1) - E(HOMO) : -0.29471246 au (symmetry 1) ------------------------------------------ gap : 0.29568771 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.499178404829 @ Nuclear repulsion: 2.500000000000 @ Electronic energy: -9.999178404829 @ Final gradient norm: 0.000000372181 Date and time (Linux) : Wed Oct 9 17:21:06 2019 Host name : nazare063.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 1.0131 0.0768 -0.0577 0.0999 -0.1369 0.0618 0.0000 2 Li :s 0.0832 1.1233 -0.0616 0.3336 -0.7742 0.2834 0.0000 3 Li :s -0.0250 -0.0871 0.8834 -0.6116 1.5558 0.1817 -0.0000 4 Li :pz 0.0393 0.6479 -0.2893 0.6798 0.7702 -0.0703 0.0000 5 Li :pz -0.0028 -0.1111 -0.4403 -1.1333 -0.3019 0.1217 -0.0000 6 Li :dxx 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 -0.5000 7 Li :dyy 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 0.5000 8 Li :dzz 0.0099 -0.0063 -0.0041 0.0231 -0.1759 0.4795 -0.0000 9 H :s 0.1408 0.9220 -0.2460 0.2482 -0.1586 0.2794 -0.0000 10 H :s -0.1976 -0.9160 0.1236 -0.2358 -0.2769 -0.4707 -0.0000 11 H :pz -0.0157 -0.0208 0.0182 -0.0275 0.0450 -0.0256 -0.0000 Orbital 8 9 10 11 1 Li :s -0.2135 -0.1520 -3.7010 5.6572 2 Li :s -1.9933 -0.2965 -10.6954 12.3201 3 Li :s -0.6418 0.4037 1.3428 -1.4147 4 Li :pz 0.5977 -0.1011 -2.7735 2.8162 5 Li :pz -0.2327 -0.2615 0.4984 -0.4837 6 Li :dxx 0.7143 -0.4512 1.4201 -1.6167 7 Li :dyy 0.7143 -0.4512 1.4201 -1.6167 8 Li :dzz 0.9268 -0.3817 0.7165 -1.1882 9 H :s -0.7449 -2.6577 -0.2255 -0.6408 10 H :s 0.1704 4.0346 6.1591 -6.3966 11 H :pz -0.0793 0.0785 1.1702 0.7740 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.1013 -1.2749 0.1156 -0.5454 2 Li :px 0.9297 0.8897 -0.0271 0.2431 3 Li :dxz -0.0581 0.0833 0.9961 -0.2879 4 H :px 0.0208 0.0033 -0.0042 1.1285 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.1013 -1.2749 0.1156 -0.5454 2 Li :py 0.9297 0.8897 -0.0271 0.2431 3 Li :dyz -0.0581 0.0833 0.9961 -0.2879 4 H :py 0.0208 0.0033 -0.0042 1.1285 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 17:21:06 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.6373 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.5240352773055870 Iter. 1: Coupled cluster CC2 energy : -7.5240336055979187 Iter. 2: Coupled cluster CC2 energy : -7.5241207070040694 Iter. 3: Coupled cluster CC2 energy : -7.5241316709182717 Iter. 4: Coupled cluster CC2 energy : -7.5241306346365890 Iter. 5: Coupled cluster CC2 energy : -7.5241314852781080 Iter. 6: Coupled cluster CC2 energy : -7.5241315046067516 Iter. 7: Coupled cluster CC2 energy : -7.5241314974862918 CC2 energy converged to within 0.10D-07 is -7.524131497486 Final 2-norm of the CC vector function: 3.18477768D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4991784048 Total MP2 energy: -7.5240352773 Total CC2 energy: -7.5241314975 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1016413581 2.7658020457 2 0.2300884340 6.2610247803 3 0.2462389476 6.7005026105 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.422490139428086 @@ 1 2 -7.294043063467720 @@ 1 3 -7.277892549888390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2264 % Double Excitation Contribution : 2.7736 % ||T1||/||T2|| : 5.9206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904262 | | 1 1 | 3 1 | 3 | | -0.338840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078257 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087472 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.070733 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.051971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0584 % Double Excitation Contribution : 2.9416 % ||T1||/||T2|| : 5.7441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.966567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048417 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.105142 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.039392 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052055 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.069723 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.043957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9903 % Double Excitation Contribution : 4.0097 % ||T1||/||T2|| : 4.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.333892 | | 1 1 | 3 1 | 3 | | 0.915591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.052581 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.098821 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.096466 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.070067 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060168 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.048237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040048 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0778965675 2.1196734268 2 0.2000903900 5.4447364778 3 0.2439197096 6.6373929345 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.446234929988799 @@ 1 2 -7.324041107529286 @@ 1 3 -7.280211787879224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6154 % Double Excitation Contribution (+/-): 0.0000 % / 0.3846 % ||T1||/||T2|| : 16.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.871994 | | 1 1 | 2 1 | 2 | | -0.357481 | | 1 1 | 3 1 | 3 | | -0.280598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026600 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.012482 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032447 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025568 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199615 Printed all double excitations greater than 0.012403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3274 % Double Excitation Contribution (+/-): 0.0000 % / 0.6726 % ||T1||/||T2|| : 12.1522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.277151 | | 1 1 | 2 1 | 2 | | 0.881680 | | 1 1 | 3 1 | 3 | | -0.327384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053617 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.024605 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036259 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.026384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1500 % Double Excitation Contribution (+/-): 0.0000 % / 0.8500 % ||T1||/||T2|| : 10.8006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.378106 | | 1 1 | 2 1 | 2 | | 0.204950 | | 1 1 | 3 1 | 3 | | 0.891161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041766 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030263 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020529 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043067 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034509 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031025 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.020721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018439 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555374971 4.2323905933 2 0.2557697817 6.9598497999 3 0.4339786127 11.8091587679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.368594000361701 @@ 2 2 -7.268361715756819 @@ 2 3 -7.090152884828069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8598 % Double Excitation Contribution : 4.1402 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.872361 | | 2 1 | 2 1 | 2 | | -0.444371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096527 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098252 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077876 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.065223 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.047295 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042930 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3802 % Double Excitation Contribution : 3.6198 % ||T1||/||T2|| : 5.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.438920 | | 2 1 | 2 1 | 2 | | 0.877915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055742 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071871 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.040764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046877 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072789 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.070214 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.074594 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.045866 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.046459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0335 % Double Excitation Contribution : 2.9665 % ||T1||/||T2|| : 5.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.984956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041456 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.055405 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.078236 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.054805 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.075950 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034447 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1192788213 3.2457418340 2 0.2406224052 6.5476687168 3 0.3893283322 10.5941628305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.404852676204135 @@ 2 2 -7.283509092309088 @@ 2 3 -7.134803165314772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6148 % Double Excitation Contribution (+/-): 0.0000 % / 0.3852 % ||T1||/||T2|| : 16.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.762192 | | 2 1 | 2 1 | 2 | | -0.619230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023513 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030061 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021894 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.024472 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.017956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.0000 % / 0.8807 % ||T1||/||T2|| : 10.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.633018 | | 2 1 | 2 1 | 2 | | 0.757375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035821 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041815 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028112 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030666 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029018 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032740 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022261 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.022969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4905 % Double Excitation Contribution (+/-): 0.0000 % / 0.5095 % ||T1||/||T2|| : 13.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.199855 | | 2 1 | 3 1 | 3 | | -0.974848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.015312 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034091 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.033998 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.028532 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.019314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555374971 4.2323905933 2 0.2557697817 6.9598497999 3 0.4339786127 11.8091587679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.368594000361700 @@ 3 2 -7.268361715756819 @@ 3 3 -7.090152884828068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8598 % Double Excitation Contribution : 4.1402 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.872361 | | 3 1 | 2 1 | 2 | | -0.444371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096527 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098252 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077876 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.065223 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.047295 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042930 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3802 % Double Excitation Contribution : 3.6198 % ||T1||/||T2|| : 5.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.438920 | | 3 1 | 2 1 | 2 | | 0.877915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055742 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071871 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.040764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046877 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072789 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.070214 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.074594 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.045866 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.046459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0335 % Double Excitation Contribution : 2.9665 % ||T1||/||T2|| : 5.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.984956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041456 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.055405 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.078236 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.054805 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.075950 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034447 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1192788213 3.2457418340 2 0.2406224052 6.5476687168 3 0.3893283322 10.5941628305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.404852676204135 @@ 3 2 -7.283509092309089 @@ 3 3 -7.134803165314771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6148 % Double Excitation Contribution (+/-): 0.0000 % / 0.3852 % ||T1||/||T2|| : 16.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.762192 | | 3 1 | 2 1 | 2 | | -0.619230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023513 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030061 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021894 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.024472 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.017956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.0000 % / 0.8807 % ||T1||/||T2|| : 10.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.633018 | | 3 1 | 2 1 | 2 | | 0.757375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035821 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041815 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028112 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030666 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029018 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032740 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022261 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.022969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4905 % Double Excitation Contribution (+/-): 0.0000 % / 0.5095 % ||T1||/||T2|| : 13.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.199855 | | 3 1 | 3 1 | 3 | | -0.974848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.015312 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034091 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.033998 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.028532 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.019314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014276 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4101345779 11.1603295757 2 0.6778908800 18.4463491895 3 0.7981082949 21.7176314539 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.113996919634201 @@ 4 2 -6.846240617436615 @@ 4 3 -6.726023202579103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0967 % Double Excitation Contribution : 4.9033 % ||T1||/||T2|| : 4.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063075 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058241 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.058241 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071407 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.085011 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.085719 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.088467 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.063598 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.049654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3373 % Double Excitation Contribution : 99.6627 % ||T1||/||T2|| : 0.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.058074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.997993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.011615 Printed all double excitations greater than 0.199662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7176 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 1 1 | 2 1 | 2 | -0.707103 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707110 | +=============================================================================+ 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: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4053477394 11.0300730762 2 0.6768868725 18.4190287532 3 0.7981114065 21.7177161253 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.118783758059232 @@ 4 2 -6.847244625024925 @@ 4 3 -6.726020090961666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5053 % Double Excitation Contribution (+/-): 0.0000 % / 0.4947 % ||T1||/||T2|| : 14.1819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.031506 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.036581 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.030750 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028173 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.023600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4190 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 1 1 | 1 1 | (-) 1 | 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 : 21.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0033 % Double Excitation Contribution (+/-): 0.0000 % / 99.9967 % ||T1||/||T2|| : 0.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.005712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999983 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001142 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.5241314974862918 Iter. 1: Coupled cluster CCSD energy : -7.5313674195333746 Iter. 2: Coupled cluster CCSD energy : -7.5351900180235445 Iter. 3: Coupled cluster CCSD energy : -7.5354096486662874 Iter. 4: Coupled cluster CCSD energy : -7.5355148679359267 Iter. 5: Coupled cluster CCSD energy : -7.5355132700666800 Iter. 6: Coupled cluster CCSD energy : -7.5355246280383597 Iter. 7: Coupled cluster CCSD energy : -7.5355312048176364 Iter. 8: Coupled cluster CCSD energy : -7.5355303340679285 Iter. 9: Coupled cluster CCSD energy : -7.5355302668630371 Iter. 10: Coupled cluster CCSD energy : -7.5355302011136480 Iter. 11: Coupled cluster CCSD energy : -7.5355301867835607 Iter. 12: Coupled cluster CCSD energy : -7.5355301906222065 CCSD energy converged to within 0.10D-07 is -7.535530190622 Final 2-norm of the CC vector function: 3.53346205D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5241314975 Total CCSD energy: -7.5355301906 +--------------------------------------------+ ! 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: 75 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 0.0936278406 2.5477431438 2 0.2200084701 5.9867350103 3 0.2389484294 6.5021175192 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.441902350004455 @@ 1 2 -7.315521720486140 @@ 1 3 -7.296581761207304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5596 % Double Excitation Contribution : 9.4404 % ||T1||/||T2|| : 3.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.873940 | | 1 1 | 3 1 | 3 | | -0.321508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7376 % Double Excitation Contribution : 9.2624 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.927469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2061 % Double Excitation Contribution : 9.7939 % ||T1||/||T2|| : 3.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.335215 | | 1 1 | 3 1 | 3 | | 0.876251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137798 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066695 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.150520 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.115521 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.099123 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.189954 Printed all double excitations greater than 0.062590 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.0786569517 2.1403645346 2 0.1953496463 5.3157342806 3 0.2373807253 6.4594581204 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.456873238880158 @@ 1 2 -7.340180544326708 @@ 1 3 -7.298149465314673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.0000 % / 1.0933 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.879077 | | 1 1 | 2 1 | 2 | | -0.331103 | | 1 1 | 3 1 | 3 | | -0.286080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8043 % Double Excitation Contribution (+/-): 0.0000 % / 2.1957 % ||T1||/||T2|| : 6.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.229987 | | 1 1 | 2 1 | 2 | | 0.894482 | | 1 1 | 3 1 | 3 | | -0.309106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4115 % Double Excitation Contribution (+/-): 0.0000 % / 2.5885 % ||T1||/||T2|| : 6.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.368977 | | 1 1 | 2 1 | 2 | | 0.205927 | | 1 1 | 3 1 | 3 | | 0.885577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056860 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.070477 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035335 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075169 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057117 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050507 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032178 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1450148413 3.9460545628 2 0.2484350393 6.7602613047 3 0.4225646444 11.4985688917 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.390515349319669 @@ 2 2 -7.287095151354918 @@ 2 3 -7.112965546243857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.834472 | | 2 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.433694 | | 2 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1678 % Double Excitation Contribution : 10.8322 % ||T1||/||T2|| : 2.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.943637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.188857 Printed all double excitations greater than 0.065825 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1178553021 3.2070059072 2 0.2343569082 6.3771758701 3 0.3828158967 10.4169504456 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.417674888499702 @@ 2 2 -7.301173282466838 @@ 2 3 -7.152714293966532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774121 | | 2 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595992 | | 2 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 0.0000 % / 2.5568 % ||T1||/||T2|| : 6.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.967778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1450148413 3.9460545628 2 0.2484350393 6.7602613047 3 0.4225646444 11.4985688917 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.390515349319668 @@ 3 2 -7.287095151354917 @@ 3 3 -7.112965546243856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.834472 | | 3 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.433694 | | 3 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1678 % Double Excitation Contribution : 10.8322 % ||T1||/||T2|| : 2.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.943637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.188857 Printed all double excitations greater than 0.065825 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1178553021 3.2070059072 2 0.2343569082 6.3771758701 3 0.3828158967 10.4169504456 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.417674888499701 @@ 3 2 -7.301173282466838 @@ 3 3 -7.152714293966532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774121 | | 3 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595992 | | 3 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 0.0000 % / 2.5568 % ||T1||/||T2|| : 6.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.967778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.3854334759 10.4881783995 2 0.4744751862 12.9111265906 3 0.5809503431 15.8084629923 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.150096714743240 @@ 4 2 -7.061055004392971 @@ 4 3 -6.954579847548573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5250 % Double Excitation Contribution : 25.4750 % ||T1||/||T2|| : 1.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.863279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.863279 Printed all double excitations greater than 0.100946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1736 % Double Excitation Contribution : 86.8264 % ||T1||/||T2|| : 0.3895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.362954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.362954 Printed all double excitations greater than 0.186361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8085 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 1 1 | 2 1 | 2 | -0.664797 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.213925 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.664797 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 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: 51 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 0.3972882569 10.8107633996 2 0.4423382499 12.0366360691 3 0.5858365941 15.9414246470 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.138241933760489 @@ 4 2 -7.093191940711622 @@ 4 3 -6.949693596496089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5466 % Double Excitation Contribution (+/-): 0.0000 % / 2.4534 % ||T1||/||T2|| : 6.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.987657 Printed all double excitations greater than 0.031327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0366 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 1 1 | 1 1 | (-) 1 | 0.426074 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 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 : 15.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4663 % Double Excitation Contribution (+/-): 0.0000 % / 99.5337 % ||T1||/||T2|| : 0.0684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.068286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.662277 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.210237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.662273 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.210239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.068286 Printed all double excitations greater than 0.199533 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.5355301906222065 Iter. 1: Coupled cluster CC3 energy : -7.5355301908348027 CC3 energy converged to within 0.10D-07 is -7.535530190835 Final 2-norm of the CC vector function: 8.61620333D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5355301906 Total CC3 energy: -7.5355301908 +--------------------------------------------+ ! 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: 75 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= 0.238948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0936278429 2.5477432070 2 0.2200084665 5.9867349101 3 0.2389484291 6.5021175101 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.441902347894483 @@ 1 2 -7.315521724381276 @@ 1 3 -7.296581761755009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5596 % Double Excitation Contribution : 9.4404 % ||T1||/||T2|| : 3.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.873940 | | 1 1 | 3 1 | 3 | | -0.321508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7376 % Double Excitation Contribution : 9.2624 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.927469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2061 % Double Excitation Contribution : 9.7939 % ||T1||/||T2|| : 3.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.335215 | | 1 1 | 3 1 | 3 | | 0.876251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137798 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066695 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.150520 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.115521 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.099123 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.189954 Printed all double excitations greater than 0.062590 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= 0.238948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093628 2.547743 2 0.220008 5.986735 3 0.238948 6.502118 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 -7.296581761755009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5596 % Double Excitation Contribution : 9.4404 % ||T1||/||T2|| : 3.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.873940 | | 1 1 | 3 1 | 3 | | -0.321508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7376 % Double Excitation Contribution : 9.2624 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.927469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2061 % Double Excitation Contribution : 9.7939 % ||T1||/||T2|| : 3.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.335215 | | 1 1 | 3 1 | 3 | | 0.876251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065644 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137798 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066695 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.150520 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.115521 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.099123 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.189954 Printed all double excitations greater than 0.062590 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= 0.220008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093628 2.547743 2 0.220008 5.986735 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 -7.315521724381276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5596 % Double Excitation Contribution : 9.4404 % ||T1||/||T2|| : 3.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.873940 | | 1 1 | 3 1 | 3 | | -0.321508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7376 % Double Excitation Contribution : 9.2624 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.927469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060869 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093628 2.547743 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.441902347894482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5596 % Double Excitation Contribution : 9.4404 % ||T1||/||T2|| : 3.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.873940 | | 1 1 | 3 1 | 3 | | -0.321508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061450 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.237381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0786569490 2.1403644597 2 0.1953496486 5.3157343444 3 0.2373807249 6.4594581106 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.456873241845371 @@ 1 2 -7.340180542196404 @@ 1 3 -7.298149465886859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.0000 % / 1.0933 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.879077 | | 1 1 | 2 1 | 2 | | -0.331103 | | 1 1 | 3 1 | 3 | | -0.286080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8043 % Double Excitation Contribution (+/-): 0.0000 % / 2.1957 % ||T1||/||T2|| : 6.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.229988 | | 1 1 | 2 1 | 2 | | 0.894482 | | 1 1 | 3 1 | 3 | | -0.309106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4115 % Double Excitation Contribution (+/-): 0.0000 % / 2.5885 % ||T1||/||T2|| : 6.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.368977 | | 1 1 | 2 1 | 2 | | 0.205927 | | 1 1 | 3 1 | 3 | | 0.885577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056860 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.070477 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035335 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075169 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057117 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050507 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032178 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= 0.237381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078657 2.140364 2 0.195350 5.315734 3 0.237381 6.459458 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 -7.298149465886859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.0000 % / 1.0933 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.879077 | | 1 1 | 2 1 | 2 | | -0.331103 | | 1 1 | 3 1 | 3 | | -0.286080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8043 % Double Excitation Contribution (+/-): 0.0000 % / 2.1957 % ||T1||/||T2|| : 6.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.229988 | | 1 1 | 2 1 | 2 | | 0.894482 | | 1 1 | 3 1 | 3 | | -0.309106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4115 % Double Excitation Contribution (+/-): 0.0000 % / 2.5885 % ||T1||/||T2|| : 6.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.368977 | | 1 1 | 2 1 | 2 | | 0.205927 | | 1 1 | 3 1 | 3 | | 0.885577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056860 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.070477 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035335 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075169 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057117 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050507 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032178 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= 0.195350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078657 2.140364 2 0.195350 5.315734 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 -7.340180542196404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.0000 % / 1.0933 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.879077 | | 1 1 | 2 1 | 2 | | -0.331103 | | 1 1 | 3 1 | 3 | | -0.286080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8043 % Double Excitation Contribution (+/-): 0.0000 % / 2.1957 % ||T1||/||T2|| : 6.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.229988 | | 1 1 | 2 1 | 2 | | 0.894482 | | 1 1 | 3 1 | 3 | | -0.309106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029636 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.078657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078657 2.140364 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.456873241845372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.0000 % / 1.0933 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.879077 | | 1 1 | 2 1 | 2 | | -0.331103 | | 1 1 | 3 1 | 3 | | -0.286080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.422565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450148408 3.9460545480 2 0.2484350388 6.7602612924 3 0.4225646437 11.4985688721 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.390515350078638 @@ 2 2 -7.287095152020093 @@ 2 3 -7.112965547176600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.834472 | | 2 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.433694 | | 2 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1678 % Double Excitation Contribution : 10.8322 % ||T1||/||T2|| : 2.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.943637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.188857 Printed all double excitations greater than 0.065825 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= 0.422565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145015 3.946055 2 0.248435 6.760261 3 0.422565 11.498569 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 -7.112965547176600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.834472 | | 2 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.433694 | | 2 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1678 % Double Excitation Contribution : 10.8322 % ||T1||/||T2|| : 2.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.943637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.188857 Printed all double excitations greater than 0.065825 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= 0.248435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145015 3.946055 2 0.248435 6.760261 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.287095152020093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.834472 | | 2 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.433694 | | 2 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145015 3.946055 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.390515350078638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.834472 | | 2 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.382816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178553015 3.2070058906 2 0.2343569075 6.3771758516 3 0.3828158968 10.4169504490 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.417674889323685 @@ 2 2 -7.301173283357467 @@ 2 3 -7.152714294055106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774121 | | 2 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595992 | | 2 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 0.0000 % / 2.5568 % ||T1||/||T2|| : 6.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.967778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 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= 0.382816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117855 3.207006 2 0.234357 6.377176 3 0.382816 10.416950 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 -7.152714294055105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774121 | | 2 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595992 | | 2 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 0.0000 % / 2.5568 % ||T1||/||T2|| : 6.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.967778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 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= 0.234357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117855 3.207006 2 0.234357 6.377176 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 -7.301173283357468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774121 | | 2 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595992 | | 2 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117855 3.207006 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 -7.417674889323685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774121 | | 2 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.422565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450148408 3.9460545480 2 0.2484350388 6.7602612924 3 0.4225646437 11.4985688721 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.390515350078639 @@ 3 2 -7.287095152020094 @@ 3 3 -7.112965547176600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.834472 | | 3 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.433694 | | 3 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1678 % Double Excitation Contribution : 10.8322 % ||T1||/||T2|| : 2.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.943637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.188857 Printed all double excitations greater than 0.065825 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= 0.422565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145015 3.946055 2 0.248435 6.760261 3 0.422565 11.498569 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 -7.112965547176600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.834472 | | 3 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.433694 | | 3 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1678 % Double Excitation Contribution : 10.8322 % ||T1||/||T2|| : 2.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.943637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.188857 Printed all double excitations greater than 0.065825 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= 0.248435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145015 3.946055 2 0.248435 6.760261 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.287095152020094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.834472 | | 3 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7569 % Double Excitation Contribution : 10.2431 % ||T1||/||T2|| : 2.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.433694 | | 3 1 | 2 1 | 2 | | 0.842156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189480 Printed all double excitations greater than 0.064010 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145015 3.946055 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.390515350078639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2673 % Double Excitation Contribution : 11.7327 % ||T1||/||T2|| : 2.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.834472 | | 3 1 | 2 1 | 2 | | -0.431265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.187901 Printed all double excitations greater than 0.068506 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.382816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178553015 3.2070058906 2 0.2343569075 6.3771758516 3 0.3828158968 10.4169504490 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.417674889323685 @@ 3 2 -7.301173283357468 @@ 3 3 -7.152714294055106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774121 | | 3 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595992 | | 3 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 0.0000 % / 2.5568 % ||T1||/||T2|| : 6.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.967778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 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= 0.382816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117855 3.207006 2 0.234357 6.377176 3 0.382816 10.416950 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 -7.152714294055106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774121 | | 3 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595992 | | 3 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 0.0000 % / 2.5568 % ||T1||/||T2|| : 6.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.967778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 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= 0.234357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117855 3.207006 2 0.234357 6.377176 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 -7.301173283357468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774121 | | 3 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4396 % Double Excitation Contribution (+/-): 0.0000 % / 2.5604 % ||T1||/||T2|| : 6.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595992 | | 3 1 | 2 1 | 2 | | 0.776525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032003 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117855 3.207006 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 -7.417674889323685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.0000 % / 1.6694 % ||T1||/||T2|| : 7.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774121 | | 3 1 | 2 1 | 2 | | -0.596972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.580950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3854334753 10.4881783838 2 0.4744751865 12.9111265982 3 0.5809503433 15.8084629981 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.150096715533714 @@ 4 2 -7.061055004324909 @@ 4 3 -6.954579847548567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5250 % Double Excitation Contribution : 25.4750 % ||T1||/||T2|| : 1.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.863279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.863279 Printed all double excitations greater than 0.100946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1736 % Double Excitation Contribution : 86.8264 % ||T1||/||T2|| : 0.3895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.362954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.072591 Printed all double excitations greater than 0.186361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8085 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 1 1 | 2 1 | 2 | -0.664797 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.213925 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.664797 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 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= 0.580950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385433 10.488178 2 0.474475 12.911127 3 0.580950 15.808463 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 -6.954579847548567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5250 % Double Excitation Contribution : 25.4750 % ||T1||/||T2|| : 1.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.863279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.863279 Printed all double excitations greater than 0.100946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1736 % Double Excitation Contribution : 86.8264 % ||T1||/||T2|| : 0.3895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.362954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.072591 Printed all double excitations greater than 0.186361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8085 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 1 1 | 2 1 | 2 | -0.664797 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.213925 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.664797 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 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= 0.474475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385433 10.488178 2 0.474475 12.911127 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.061055004324909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5250 % Double Excitation Contribution : 25.4750 % ||T1||/||T2|| : 1.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.863279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.863279 Printed all double excitations greater than 0.100946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1736 % Double Excitation Contribution : 86.8264 % ||T1||/||T2|| : 0.3895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.362954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.362954 Printed all double excitations greater than 0.186361 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.385433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385433 10.488178 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.150096715533714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5250 % Double Excitation Contribution : 25.4750 % ||T1||/||T2|| : 1.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.863279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.863279 Printed all double excitations greater than 0.100946 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.585837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3972882566 10.8107633922 2 0.4423382501 12.0366360749 3 0.5858365944 15.9414246531 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.138241934242842 @@ 4 2 -7.093191940711619 @@ 4 3 -6.949693596484623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5466 % Double Excitation Contribution (+/-): 0.0000 % / 2.4534 % ||T1||/||T2|| : 6.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.987657 Printed all double excitations greater than 0.031327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0366 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 1 1 | 1 1 | (-) 1 | 0.426074 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 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 : 15.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4663 % Double Excitation Contribution (+/-): 0.0000 % / 99.5337 % ||T1||/||T2|| : 0.0684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.068286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.662277 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.210237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.662273 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.210239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.013657 Printed all double excitations greater than 0.199533 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= 0.585837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397288 10.810763 2 0.442338 12.036636 3 0.585837 15.941425 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 -6.949693596484623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5466 % Double Excitation Contribution (+/-): 0.0000 % / 2.4534 % ||T1||/||T2|| : 6.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.987657 Printed all double excitations greater than 0.031327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0366 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 1 1 | 1 1 | (-) 1 | 0.426074 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 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 : 15.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4663 % Double Excitation Contribution (+/-): 0.0000 % / 99.5337 % ||T1||/||T2|| : 0.0684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.068286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.662277 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.210237 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.662273 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.210239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.013657 Printed all double excitations greater than 0.199533 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= 0.442338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397288 10.810763 2 0.442338 12.036636 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.093191940711619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5466 % Double Excitation Contribution (+/-): 0.0000 % / 2.4534 % ||T1||/||T2|| : 6.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.987657 Printed all double excitations greater than 0.031327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0366 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 1 1 | 1 1 | (-) 1 | 0.426074 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 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= 0.397288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397288 10.810763 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.138241934242842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5466 % Double Excitation Contribution (+/-): 0.0000 % / 2.4534 % ||T1||/||T2|| : 6.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.987657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.987657 Printed all double excitations greater than 0.031327 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.4991784048 Total MP2 energy: -7.5240352773 Total CC2 energy: -7.5241314975 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1016414 | 2.76580 | 22307.699 | 97.23 | | ^1A1 | 2 | 0.2300884 | 6.26102 | 50498.574 | 97.06 | | ^1A1 | 3 | 0.2462389 | 6.70050 | 54043.202 | 95.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0778966 | 2.11967 | 17096.320 | 99.62 | | ^3A1 | 2 | 0.2000904 | 5.44474 | 43914.764 | 99.33 | | ^3A1 | 3 | 0.2439197 | 6.63739 | 53534.188 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1555375 | 4.23239 | 34136.535 | 95.86 | | ^1B1 | 2 | 0.2557698 | 6.95985 | 56134.978 | 96.38 | | ^1B1 | 3 | 0.4339786 | 11.80916 | 95247.295 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1192788 | 3.24574 | 26178.675 | 99.61 | | ^3B1 | 2 | 0.2406224 | 6.54767 | 52810.513 | 99.12 | | ^3B1 | 3 | 0.3893283 | 10.59416 | 85447.691 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1555375 | 4.23239 | 34136.535 | 95.86 | | ^1B2 | 2 | 0.2557698 | 6.95985 | 56134.978 | 96.38 | | ^1B2 | 3 | 0.4339786 | 11.80916 | 95247.295 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1192788 | 3.24574 | 26178.675 | 99.61 | | ^3B2 | 2 | 0.2406224 | 6.54767 | 52810.513 | 99.12 | | ^3B2 | 3 | 0.3893283 | 10.59416 | 85447.691 | 99.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4101346 | 11.16033 | 90014.134 | 95.10 | | ^1A2 | 2 | 0.6778909 | 18.44635 | 148779.850 | 0.34 | | ^1A2 | 3 | 0.7981083 | 21.71763 | 175164.522 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4053477 | 11.03007 | 88963.545 | 99.51 | | ^3A2 | 2 | 0.6768869 | 18.41903 | 148559.495 | 0.00 | | ^3A2 | 3 | 0.7981114 | 21.71772 | 175165.205 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4224901394 2 ^1A1 -7.2940430635 3 ^1A1 -7.2778925499 1 ^3A1 -7.4462349300 2 ^3A1 -7.3240411075 3 ^3A1 -7.2802117879 1 ^1B1 -7.3685940004 2 ^1B1 -7.2683617158 3 ^1B1 -7.0901528848 1 ^3B1 -7.4048526762 2 ^3B1 -7.2835090923 3 ^3B1 -7.1348031653 1 ^1B2 -7.3685940004 2 ^1B2 -7.2683617158 3 ^1B2 -7.0901528848 1 ^3B2 -7.4048526762 2 ^3B2 -7.2835090923 3 ^3B2 -7.1348031653 1 ^1A2 -7.1139969196 2 ^1A2 -6.8462406174 3 ^1A2 -6.7260232026 1 ^3A2 -7.1187837581 2 ^3A2 -6.8472446250 3 ^3A2 -6.7260200910 Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5241314975 Total CCSD energy: -7.5355301906 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0936278 | 2.54774 | 20548.936 | 90.56 | | ^1A1 | 2 | 0.2200085 | 5.98674 | 48286.277 | 90.74 | | ^1A1 | 3 | 0.2389484 | 6.50212 | 52443.118 | 90.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0786570 | 2.14036 | 17263.205 | 98.91 | | ^3A1 | 2 | 0.1953496 | 5.31573 | 42874.291 | 97.80 | | ^3A1 | 3 | 0.2373807 | 6.45946 | 52099.047 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1450148 | 3.94605 | 31827.079 | 88.27 | | ^1B1 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 | | ^1B1 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 | | ^3B1 | 2 | 0.2343569 | 6.37718 | 51435.396 | 97.44 | | ^3B1 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1450148 | 3.94605 | 31827.079 | 88.27 | | ^1B2 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 | | ^1B2 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 | | ^3B2 | 2 | 0.2343569 | 6.37718 | 51435.396 | 97.44 | | ^3B2 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3854335 | 10.48818 | 84592.869 | 74.53 | | ^1A2 | 2 | 0.4744752 | 12.91113 | 104135.266 | 13.17 | | ^1A2 | 3 | 0.5809503 | 15.80846 | 127503.861 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3972883 | 10.81076 | 87194.693 | 97.55 | | ^3A2 | 2 | 0.4423382 | 12.03664 | 97082.023 | 0.00 | | ^3A2 | 3 | 0.5858366 | 15.94142 | 128576.269 | 0.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4419023500 2 ^1A1 -7.3155217205 3 ^1A1 -7.2965817612 1 ^3A1 -7.4568732389 2 ^3A1 -7.3401805443 3 ^3A1 -7.2981494653 1 ^1B1 -7.3905153493 2 ^1B1 -7.2870951514 3 ^1B1 -7.1129655462 1 ^3B1 -7.4176748885 2 ^3B1 -7.3011732825 3 ^3B1 -7.1527142940 1 ^1B2 -7.3905153493 2 ^1B2 -7.2870951514 3 ^1B2 -7.1129655462 1 ^3B2 -7.4176748885 2 ^3B2 -7.3011732825 3 ^3B2 -7.1527142940 1 ^1A2 -7.1500967147 2 ^1A2 -7.0610550044 3 ^1A2 -6.9545798475 1 ^3A2 -7.1382419338 2 ^3A2 -7.0931919407 3 ^3A2 -6.9496935965 Total SCF energy: -7.4991784048 Total RSTAR energy: -7.5355301906 Total CC3 energy: -7.5355301908 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0936278 | 2.54774 | 20548.936 | 90.56 | | ^1A1 | 2 | 0.2200085 | 5.98673 | 48286.277 | 90.74 | | ^1A1 | 3 | 0.2389484 | 6.50212 | 52443.118 | 90.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0786569 | 2.14036 | 17263.205 | 98.91 | | ^3A1 | 2 | 0.1953496 | 5.31573 | 42874.292 | 97.80 | | ^3A1 | 3 | 0.2373807 | 6.45946 | 52099.047 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1450148 | 3.94605 | 31827.078 | 88.27 | | ^1B1 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 | | ^1B1 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 | | ^3B1 | 2 | 0.2343569 | 6.37718 | 51435.395 | 97.44 | | ^3B1 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1450148 | 3.94605 | 31827.078 | 88.27 | | ^1B2 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 | | ^1B2 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 | | ^3B2 | 2 | 0.2343569 | 6.37718 | 51435.395 | 97.44 | | ^3B2 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3854335 | 10.48818 | 84592.869 | 74.53 | | ^1A2 | 2 | 0.4744752 | 12.91113 | 104135.266 | 13.17 | | ^1A2 | 3 | 0.5809503 | 15.80846 | 127503.861 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3972883 | 10.81076 | 87194.693 | 97.55 | | ^3A2 | 2 | 0.4423383 | 12.03664 | 97082.023 | 0.00 | | ^3A2 | 3 | 0.5858366 | 15.94142 | 128576.269 | 0.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4419023479 2 ^1A1 -7.3155217244 3 ^1A1 -7.2965817618 1 ^3A1 -7.4568732418 2 ^3A1 -7.3401805422 3 ^3A1 -7.2981494659 1 ^1B1 -7.3905153501 2 ^1B1 -7.2870951520 3 ^1B1 -7.1129655472 1 ^3B1 -7.4176748893 2 ^3B1 -7.3011732834 3 ^3B1 -7.1527142941 1 ^1B2 -7.3905153501 2 ^1B2 -7.2870951520 3 ^1B2 -7.1129655472 1 ^3B2 -7.4176748893 2 ^3B2 -7.3011732834 3 ^3B2 -7.1527142941 1 ^1A2 -7.1500967155 2 ^1A2 -7.0610550043 3 ^1A2 -6.9545798475 1 ^3A2 -7.1382419342 2 ^3A2 -7.0931919407 3 ^3A2 -6.9496935965 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 115.581 16.103 Date and time (Linux) : Wed Oct 9 17:21:22 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 56 seconds Total wall time used in DALTON: 16.17 seconds Date and time (Linux) : Wed Oct 9 17:21:22 2019 Host name : nazare063.cluster