************************************************************************ *************** 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 17:18:14 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 -0.13816438 Isotope 1 1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.298594 0.000000 1.000000 0.000000 IC 0.298594 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1692529.56 MHz ( 56.456709 cm-1) @ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.617379 -0.465086 -0.149672 -0.071864 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 17:18:14 2019 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.29646678593 1.20D+00 -7.30D+00 2 0 0 0 Virial theorem: -V/T = 1.782976 @ MULPOP Li 0.43; H -0.43; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.37662894580 2.47D-01 -8.02D-02 2 0 0 0 Virial theorem: -V/T = 1.844851 @ MULPOP Li -0.77; H 0.77; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.38504385951 6.20D-02 -8.41D-03 2 0 0 0 Virial theorem: -V/T = 1.854237 @ MULPOP Li -1.04; H 1.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.38685861136 2.99D-02 -1.81D-03 2 0 0 0 Virial theorem: -V/T = 1.855281 @ MULPOP Li -1.08; H 1.08; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.38760343895 8.19D-03 -7.45D-04 2 0 0 0 Virial theorem: -V/T = 1.855312 @ MULPOP Li -1.10; H 1.10; ----------------------------------------------------------------------------- @ 6 -7.38767715961 1.91D-03 -7.37D-05 2 0 0 0 Virial theorem: -V/T = 1.855272 @ MULPOP Li -1.10; H 1.10; ----------------------------------------------------------------------------- @ 7 -7.38768102630 1.27D-04 -3.87D-06 2 0 0 0 Virial theorem: -V/T = 1.855284 @ MULPOP Li -1.10; H 1.10; ----------------------------------------------------------------------------- @ 8 -7.38768103362 1.12D-05 -7.32D-09 2 0 0 0 Virial theorem: -V/T = 1.855286 @ MULPOP Li -1.10; H 1.10; ----------------------------------------------------------------------------- @ 9 -7.38768103366 1.61D-06 -4.47D-11 2 0 0 0 Virial theorem: -V/T = 1.855286 @ MULPOP Li -1.10; H 1.10; ----------------------------------------------------------------------------- @ 10 -7.38768103366 3.38D-07 -1.14D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.387681033663 3.38D-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 -2.71303863 -0.28686352 -0.00181301 0.08791110 0.12946373 0.35007559 0.36640224 0.64250577 0.79994265 1.61615051 3.39789649 2 B1 0.04236005 0.15790825 0.36613593 1.50833446 3 B2 0.04236005 0.15790825 0.36613593 1.50833446 4 A2 0.36640224 E(LUMO) : -0.00181301 au (symmetry 1) - E(HOMO) : -0.28686352 au (symmetry 1) ------------------------------------------ gap : 0.28505051 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.387681033663 @ Nuclear repulsion: 2.727272727273 @ Electronic energy: -10.114953760935 @ Final gradient norm: 0.000000337923 Date and time (Linux) : Wed Oct 9 17:18:14 2019 Host name : nazare086.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 1.0326 0.1015 -0.0703 0.1130 -0.1585 0.0761 -0.0000 2 Li :s 0.1430 1.2295 -0.1202 0.3790 -0.8410 0.3322 -0.0000 3 Li :s -0.0377 -0.0934 0.8695 -0.5421 1.6041 0.1533 0.0000 4 Li :pz 0.0566 0.6522 -0.3487 0.7416 0.7089 -0.0447 -0.0000 5 Li :pz -0.0058 -0.1149 -0.4143 -1.1575 -0.2517 0.1098 0.0000 6 Li :dxx -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 -0.5000 7 Li :dyy -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 0.5000 8 Li :dzz 0.0093 -0.0210 -0.0015 0.0116 -0.1706 0.4848 0.0000 9 H :s 0.1710 0.9115 -0.2815 0.2704 -0.1758 0.2957 0.0000 10 H :s -0.2706 -0.9547 0.2088 -0.3291 -0.2381 -0.5096 0.0000 11 H :pz -0.0189 -0.0132 0.0177 -0.0293 0.0447 -0.0221 0.0000 Orbital 8 9 10 11 1 Li :s -0.1498 -0.3073 -4.0720 5.6366 2 Li :s -1.8269 -0.9505 -11.9017 12.0947 3 Li :s -0.6933 0.4312 1.4986 -1.3889 4 Li :pz 0.6020 -0.0846 -2.8124 2.4741 5 Li :pz -0.2092 -0.2704 0.5167 -0.4354 6 Li :dxx 0.7363 -0.3372 1.5611 -1.5934 7 Li :dyy 0.7363 -0.3372 1.5611 -1.5934 8 Li :dzz 0.9273 -0.2573 0.8985 -1.2677 9 H :s -0.5210 -2.7905 -0.5367 -0.7971 10 H :s -0.2142 4.3244 6.9068 -5.9488 11 H :pz -0.1045 0.0417 1.2505 0.8041 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.1281 -1.2714 0.1114 -0.5698 2 Li :px 0.9105 0.9096 -0.0249 0.2559 3 Li :dxz -0.0599 0.0813 0.9949 -0.2751 4 H :px 0.0230 0.0015 0.0011 1.1305 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.1281 -1.2714 0.1114 -0.5698 2 Li :py 0.9105 0.9096 -0.0249 0.2559 3 Li :dyz -0.0599 0.0813 0.9949 -0.2751 4 H :py 0.0230 0.0015 0.0011 1.1305 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 17:18:14 2019 Host name : nazare086.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.4234431187413472 Iter. 1: Coupled cluster CC2 energy : -7.4234409655079645 Iter. 2: Coupled cluster CC2 energy : -7.4235983871621851 Iter. 3: Coupled cluster CC2 energy : -7.4236081388762409 Iter. 4: Coupled cluster CC2 energy : -7.4236034228208494 Iter. 5: Coupled cluster CC2 energy : -7.4236050728301022 Iter. 6: Coupled cluster CC2 energy : -7.4236051772135863 Iter. 7: Coupled cluster CC2 energy : -7.4236049922673635 Iter. 8: Coupled cluster CC2 energy : -7.4236049933214634 CC2 energy converged to within 0.10D-07 is -7.423604993321 Final 2-norm of the CC vector function: 1.25467491D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.3876810337 Total MP2 energy: -7.4234431187 Total CC2 energy: -7.4236049933 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0868374457 2.3629670997 2 0.2222690722 6.0482491205 3 0.2363934214 6.4325922149 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.336767547587713 @@ 1 2 -7.201335921161693 @@ 1 3 -7.187211571903203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3178 % Double Excitation Contribution : 2.6822 % ||T1||/||T2|| : 6.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902480 | | 1 1 | 2 2 | 11 | | -0.203528 | | 1 1 | 3 2 | 12 | | -0.335673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.082579 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.081996 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.065778 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.045967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.032755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1619 % Double Excitation Contribution : 2.8381 % ||T1||/||T2|| : 5.8511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.246742 | | 1 1 | 2 2 | 11 | | 0.948527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.043489 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.044012 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.096658 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.050809 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.062605 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.040639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8192 % Double Excitation Contribution : 4.1808 % ||T1||/||T2|| : 4.7874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.299153 | | 1 1 | 3 2 | 12 | | 0.912915 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.046133 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054481 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105413 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.100824 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.064364 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.055965 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.047485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040894 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0617584307 1.6805323868 2 0.1941429676 5.2828988823 3 0.2321512809 6.3171577005 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.361846562591174 @@ 1 2 -7.229462025746688 @@ 1 3 -7.191453712380180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6341 % Double Excitation Contribution (+/-): 0.0071 % / 0.3588 % ||T1||/||T2|| : 16.5016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875613 | | 1 1 | 2 2 | 11 | | -0.358079 | | 1 1 | 3 2 | 12 | | -0.270284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.023824 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.013704 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.031601 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.022651 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.020116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.012098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3208 % Double Excitation Contribution (+/-): 0.0035 % / 0.6757 % ||T1||/||T2|| : 12.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.264953 | | 1 1 | 2 2 | 11 | | 0.873445 | | 1 1 | 3 2 | 12 | | -0.360517 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054485 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.018108 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.023224 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.033439 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.026296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1534 % Double Excitation Contribution (+/-): 0.0058 % / 0.8408 % ||T1||/||T2|| : 10.8219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.378353 | | 1 1 | 2 2 | 11 | | 0.242081 | | 1 1 | 3 2 | 12 | | 0.881661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043584 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030709 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019450 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.041582 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.032849 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.028897 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.019803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018403 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451928737 3.9508990718 2 0.2448953039 6.6639402057 3 0.4255858858 11.5807810517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.278412119583190 @@ 2 2 -7.178709689417993 @@ 2 3 -6.998019107562937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8129 % Double Excitation Contribution : 4.1871 % ||T1||/||T2|| : 4.7836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.868603 | | 2 1 | 2 2 | 6 | | -0.451153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.102868 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093388 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.076574 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.059320 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.045860 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045749 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3121 % Double Excitation Contribution : 3.6879 % ||T1||/||T2|| : 5.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.445641 | | 2 1 | 2 2 | 6 | | 0.873878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.061282 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069905 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.048224 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.045576 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077277 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067640 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.071724 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.040754 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.044262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9406 % Double Excitation Contribution : 3.0594 % ||T1||/||T2|| : 5.6290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.984336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.056339 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048515 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057755 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.073777 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.050576 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.069077 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034982 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057294124 2.8770436625 2 0.2310323406 6.2867097837 3 0.3797896451 10.3346019506 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.317875580943646 @@ 2 2 -7.192572652767899 @@ 2 3 -7.043815348263892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6355 % Double Excitation Contribution (+/-): 0.0044 % / 0.3601 % ||T1||/||T2|| : 16.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.759770 | | 2 1 | 2 2 | 6 | | -0.624039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024152 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.027495 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020318 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021886 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1068 % Double Excitation Contribution (+/-): 0.0043 % / 0.8890 % ||T1||/||T2|| : 10.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.636256 | | 2 1 | 2 2 | 6 | | 0.756197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.038536 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040354 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027262 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028837 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021718 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.031353 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031427 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.021548 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.021647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4967 % Double Excitation Contribution (+/-): 0.0047 % / 0.4986 % ||T1||/||T2|| : 14.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.977394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.014577 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.036084 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.032429 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.027445 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.022416 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.018487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014189 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451928737 3.9508990718 2 0.2448953039 6.6639402057 3 0.4255858858 11.5807810517 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.278412119583192 @@ 3 2 -7.178709689417994 @@ 3 3 -6.998019107562937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8129 % Double Excitation Contribution : 4.1871 % ||T1||/||T2|| : 4.7836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.868603 | | 3 1 | 2 2 | 6 | | -0.451153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.102868 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.093388 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.076574 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.059320 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.045860 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045749 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3121 % Double Excitation Contribution : 3.6879 % ||T1||/||T2|| : 5.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.445641 | | 3 1 | 2 2 | 6 | | 0.873878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.061282 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069905 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.048224 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.045576 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077277 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067640 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.071724 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.040754 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.044262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9406 % Double Excitation Contribution : 3.0594 % ||T1||/||T2|| : 5.6290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.984336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.056339 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048515 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057755 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.073777 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.050576 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.069077 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034982 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057294124 2.8770436625 2 0.2310323406 6.2867097837 3 0.3797896451 10.3346019506 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.317875580943646 @@ 3 2 -7.192572652767899 @@ 3 3 -7.043815348263893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6355 % Double Excitation Contribution (+/-): 0.0044 % / 0.3601 % ||T1||/||T2|| : 16.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.759770 | | 3 1 | 2 2 | 6 | | -0.624039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024152 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.027495 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020318 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021886 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.017017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1068 % Double Excitation Contribution (+/-): 0.0043 % / 0.8890 % ||T1||/||T2|| : 10.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.636256 | | 3 1 | 2 2 | 6 | | 0.756197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.038536 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040354 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027262 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028837 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021718 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.031353 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031427 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.021548 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.021647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4967 % Double Excitation Contribution (+/-): 0.0047 % / 0.4986 % ||T1||/||T2|| : 14.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.977394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.014577 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.036084 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.032429 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.027445 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.022416 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.018487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014189 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4000521491 10.8859727332 2 0.6597504425 17.9527227723 3 0.7739953547 21.0614849735 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.023552844222419 @@ 4 2 -6.763854550867434 @@ 4 3 -6.649609638621193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7445 % Double Excitation Contribution : 5.2555 % ||T1||/||T2|| : 4.2459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.973361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.073014 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.064740 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.064740 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.075733 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.090083 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.082493 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.087043 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.058609 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.048552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.194674 Printed all double excitations greater than 0.045850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4497 % Double Excitation Contribution : 99.5503 % ||T1||/||T2|| : 0.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.067056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.997269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.013411 Printed all double excitations greater than 0.199550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707107 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3946668452 10.7394311600 2 0.6584471534 17.9172584740 3 0.7739984478 21.0615691411 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.028938148109587 @@ 4 2 -6.765157839887797 @@ 4 3 -6.649606545517796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5168 % Double Excitation Contribution (+/-): 0.0042 % / 0.4790 % ||T1||/||T2|| : 14.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997576 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.033363 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.034559 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.029368 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.025431 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.022800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0034 % Double Excitation Contribution (+/-): 0.0000 % / 99.9966 % ||T1||/||T2|| : 0.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.005833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999983 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001167 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 : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.4236049933214634 Iter. 1: Coupled cluster CCSD energy : -7.4319857327653365 Iter. 2: Coupled cluster CCSD energy : -7.4360765391958354 Iter. 3: Coupled cluster CCSD energy : -7.4362618867685777 Iter. 4: Coupled cluster CCSD energy : -7.4363713799773796 Iter. 5: Coupled cluster CCSD energy : -7.4363764944315189 Iter. 6: Coupled cluster CCSD energy : -7.4363945590068230 Iter. 7: Coupled cluster CCSD energy : -7.4364016125767458 Iter. 8: Coupled cluster CCSD energy : -7.4363997777933690 Iter. 9: Coupled cluster CCSD energy : -7.4363998672655240 Iter. 10: Coupled cluster CCSD energy : -7.4363998513138174 Iter. 11: Coupled cluster CCSD energy : -7.4363998448298014 CCSD energy converged to within 0.10D-07 is -7.436399844830 Final 2-norm of the CC vector function: 1.94398082D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4236049933 Total CCSD energy: -7.4363998448 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0801494965 2.1809787447 2 0.2143289884 5.8321884494 3 0.2289766088 6.2307704779 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.356250348284210 @@ 1 2 -7.222070856476434 @@ 1 3 -7.207423236003624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6836 % Double Excitation Contribution : 9.3164 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.872993 | | 1 1 | 2 2 | 11 | | -0.197718 | | 1 1 | 3 2 | 12 | | -0.318395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.147713 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170280 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.123714 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070919 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.083596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9719 % Double Excitation Contribution : 9.0281 % ||T1||/||T2|| : 3.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.931352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.125549 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.172306 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096986 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.106842 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4610 % Double Excitation Contribution : 10.5390 % ||T1||/||T2|| : 2.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.314948 | | 1 1 | 3 2 | 12 | | 0.885238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073630 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.086221 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.156702 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.151288 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.113478 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089144 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.189168 Printed all double excitations greater than 0.064928 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0639311754 1.7396557762 2 0.1899605123 5.1690884846 3 0.2266394319 6.1671726591 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.372468669452725 @@ 1 2 -7.246439332542202 @@ 1 3 -7.209760412909877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0296 % Double Excitation Contribution (+/-): 0.0081 % / 0.9623 % ||T1||/||T2|| : 10.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881296 | | 1 1 | 2 2 | 11 | | -0.336050 | | 1 1 | 3 2 | 12 | | -0.275918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044117 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020261 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048332 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037770 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6524 % Double Excitation Contribution (+/-): 0.0024 % / 2.3452 % ||T1||/||T2|| : 6.4495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.224476 | | 1 1 | 2 2 | 11 | | 0.885470 | | 1 1 | 3 2 | 12 | | -0.337828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.104200 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.032750 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.031673 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044908 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045816 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3568 % Double Excitation Contribution (+/-): 0.0052 % / 2.6381 % ||T1||/||T2|| : 6.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.367591 | | 1 1 | 2 2 | 11 | | 0.235278 | | 1 1 | 3 2 | 12 | | 0.878437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.062636 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.075332 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.036813 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073486 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056009 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044378 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1352941877 3.6815421233 2 0.2385133862 6.4902793898 3 0.4155981176 11.3090000563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.301105657115481 @@ 2 2 -7.197886458676919 @@ 2 3 -7.020801727181047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6462 % Double Excitation Contribution : 12.3538 % ||T1||/||T2|| : 2.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.828577 | | 2 1 | 2 2 | 6 | | -0.435613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.173418 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.162594 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116151 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089230 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107023 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.106159 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.083629 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.187239 Printed all double excitations greater than 0.070296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3804 % Double Excitation Contribution : 10.6196 % ||T1||/||T2|| : 2.9011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.438425 | | 2 1 | 2 2 | 6 | | 0.837196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.077041 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.096357 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071071 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066436 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.163808 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134612 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119303 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.065861 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.093695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.189082 Printed all double excitations greater than 0.065176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1527 % Double Excitation Contribution : 11.8473 % ||T1||/||T2|| : 2.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.938131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111462 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121862 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.088463 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.156953 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.095298 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.114034 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187779 Printed all double excitations greater than 0.068840 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057651145 2.8780151653 2 0.2253902112 6.1331796354 3 0.3676924320 10.0054200393 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.330634730378800 @@ 2 2 -7.211009633583732 @@ 2 3 -7.068707412790187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.0044 % / 1.6050 % ||T1||/||T2|| : 7.8188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.770843 | | 2 1 | 2 2 | 6 | | -0.603005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.058926 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059581 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040029 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036830 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039582 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034877 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3068 % Double Excitation Contribution (+/-): 0.0033 % / 2.6899 % ||T1||/||T2|| : 6.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.598560 | | 2 1 | 2 2 | 6 | | 0.775095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.065873 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065612 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.043932 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042517 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050571 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.060361 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060173 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039044 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034621 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9632 % Double Excitation Contribution (+/-): 0.0160 % / 57.0208 % ||T1||/||T2|| : 0.8679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.224459 | | 2 1 | 2 2 | 6 | | -0.218320 | | 2 1 | 3 2 | 7 | | -0.575669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.389313 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.183290 | | 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.170249 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.425856 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.188501 | | 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.161838 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.230918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.131093 Printed all double excitations greater than 0.151045 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1352941877 3.6815421233 2 0.2385133862 6.4902793898 3 0.4155981176 11.3090000563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.301105657115484 @@ 3 2 -7.197886458676920 @@ 3 3 -7.020801727181047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6462 % Double Excitation Contribution : 12.3538 % ||T1||/||T2|| : 2.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.828577 | | 3 1 | 2 2 | 6 | | -0.435613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.173418 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.162594 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116151 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089230 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107023 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.106159 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.083629 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.187239 Printed all double excitations greater than 0.070296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3804 % Double Excitation Contribution : 10.6196 % ||T1||/||T2|| : 2.9011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.438425 | | 3 1 | 2 2 | 6 | | 0.837196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.077041 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.096357 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071071 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066436 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.163808 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134612 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.119303 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.065861 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.093695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.189082 Printed all double excitations greater than 0.065176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1527 % Double Excitation Contribution : 11.8473 % ||T1||/||T2|| : 2.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.938131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111462 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121862 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.088463 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.156953 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.095298 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.114034 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.187779 Printed all double excitations greater than 0.068840 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057651145 2.8780151653 2 0.2253902112 6.1331796354 3 0.3676924320 10.0054200393 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.330634730378801 @@ 3 2 -7.211009633583733 @@ 3 3 -7.068707412790185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.0044 % / 1.6050 % ||T1||/||T2|| : 7.8188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.770843 | | 3 1 | 2 2 | 6 | | -0.603005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.058926 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059581 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040029 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036830 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039582 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034877 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3068 % Double Excitation Contribution (+/-): 0.0033 % / 2.6899 % ||T1||/||T2|| : 6.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.598560 | | 3 1 | 2 2 | 6 | | 0.775095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.065873 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065612 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.043932 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042517 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050571 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.060361 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060173 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039044 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034621 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9632 % Double Excitation Contribution (+/-): 0.0160 % / 57.0208 % ||T1||/||T2|| : 0.8679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.224459 | | 3 1 | 2 2 | 6 | | -0.218320 | | 3 1 | 3 2 | 7 | | -0.575669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.389313 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.183290 | | 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.170249 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.425856 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.188501 | | 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.161838 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.230918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.131093 Printed all double excitations greater than 0.151045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3680056916 10.0139442648 2 0.4456892013 12.1278200954 3 0.5454839101 14.8433722579 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.068394153259256 @@ 4 2 -6.990710643507575 @@ 4 3 -6.890915934734953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1138 % Double Excitation Contribution : 36.8862 % ||T1||/||T2|| : 1.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.794436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.225568 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.264021 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.264021 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.285387 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.124991 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.124991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.158888 Printed all double excitations greater than 0.121468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7152 % Double Excitation Contribution : 76.2848 % ||T1||/||T2|| : 0.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.486982 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.401967 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399479 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399479 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.311104 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.240310 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.182837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.097396 Printed all double excitations greater than 0.174682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.668203 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.200524 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.668203 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.200524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3877072965 10.5500522068 2 0.4048286264 11.0159472911 3 0.5503469104 14.9757012264 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.048692548302527 @@ 4 2 -7.031571218468033 @@ 4 3 -6.886052934475752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4711 % Double Excitation Contribution (+/-): 0.0034 % / 2.5254 % ||T1||/||T2|| : 6.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987271 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.088453 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.084915 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059660 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045782 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0146 % / 99.9854 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.439183 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.478150 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.478149 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.463833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 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 : 14.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5827 % Double Excitation Contribution (+/-): 0.0071 % / 99.4102 % ||T1||/||T2|| : 0.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.076337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.665260 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.665251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.015267 Printed all double excitations greater than 0.199416 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.4363998448298014 Iter. 1: Coupled cluster CC3 energy : -7.4365152361350777 Iter. 2: Coupled cluster CC3 energy : -7.4365492160600670 Iter. 3: Coupled cluster CC3 energy : -7.4365636187077637 Iter. 4: Coupled cluster CC3 energy : -7.4365657281345596 Iter. 5: Coupled cluster CC3 energy : -7.4365663103652224 Iter. 6: Coupled cluster CC3 energy : -7.4365663458606681 Iter. 7: Coupled cluster CC3 energy : -7.4365664518036461 Iter. 8: Coupled cluster CC3 energy : -7.4365665096497926 Iter. 9: Coupled cluster CC3 energy : -7.4365665180305749 CC3 energy converged to within 0.10D-07 is -7.436566518031 Final 2-norm of the CC vector function: 4.18351699D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4363998448 Total CC3 energy: -7.4365665180 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.228977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0795911724 2.1657859730 2 0.2139821625 5.8227508369 3 0.2286625083 6.2222233666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.356975345590434 @@ 1 2 -7.222584355565706 @@ 1 3 -7.207904009774294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3807 % Double Excitation Contribution : 9.6193 % ||T1||/||T2|| : 3.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.871425 | | 1 1 | 2 2 | 11 | | -0.198348 | | 1 1 | 3 2 | 12 | | -0.317556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150858 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125441 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.190137 Printed all double excitations greater than 0.062030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7341 % Double Excitation Contribution : 9.2659 % ||T1||/||T2|| : 3.1293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.929786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097951 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.190509 Printed all double excitations greater than 0.060880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2012 % Double Excitation Contribution : 10.7988 % ||T1||/||T2|| : 2.8741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.314394 | | 1 1 | 3 2 | 12 | | 0.883925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075103 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.087836 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.159422 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153136 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114732 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089267 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.188893 Printed all double excitations greater than 0.065723 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= 0.228663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079591 2.165787 2 0.213982 5.822751 3 0.228663 6.222224 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 -7.207903986620869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3807 % Double Excitation Contribution : 9.6193 % ||T1||/||T2|| : 3.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.871425 | | 1 1 | 2 2 | 11 | | -0.198348 | | 1 1 | 3 2 | 12 | | -0.317556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150858 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125441 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.190137 Printed all double excitations greater than 0.062030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7341 % Double Excitation Contribution : 9.2659 % ||T1||/||T2|| : 3.1293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.929786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097951 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.190509 Printed all double excitations greater than 0.060880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2012 % Double Excitation Contribution : 10.7988 % ||T1||/||T2|| : 2.8741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.314394 | | 1 1 | 3 2 | 12 | | 0.883925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075103 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.087836 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.159422 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153136 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.114732 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.089267 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.188893 Printed all double excitations greater than 0.065723 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= 0.213982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079593 2.165826 2 0.213983 5.822775 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.222583451063620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3807 % Double Excitation Contribution : 9.6193 % ||T1||/||T2|| : 3.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.871426 | | 1 1 | 2 2 | 11 | | -0.198345 | | 1 1 | 3 2 | 12 | | -0.317556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150859 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173558 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125442 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070856 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.190137 Printed all double excitations greater than 0.062030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7341 % Double Excitation Contribution : 9.2659 % ||T1||/||T2|| : 3.1293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.929786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128843 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174835 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097952 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.107406 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.190509 Printed all double excitations greater than 0.060880 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079608 2.166246 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.356958444135604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3870 % Double Excitation Contribution : 9.6130 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.871460 | | 1 1 | 2 2 | 11 | | -0.198341 | | 1 1 | 3 2 | 12 | | -0.317566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.150780 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.173489 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.125421 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.070859 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.084298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062010 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.226639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0638698630 1.7379873826 2 0.1897825531 5.1642459691 3 0.2263610090 6.1595963867 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.372696654992533 @@ 1 2 -7.246783964918457 @@ 1 3 -7.210205509005830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0080 % Double Excitation Contribution (+/-): 0.0084 % / 0.9837 % ||T1||/||T2|| : 9.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881242 | | 1 1 | 2 2 | 11 | | -0.335555 | | 1 1 | 3 2 | 12 | | -0.276386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5818 % Double Excitation Contribution (+/-): 0.0025 % / 2.4157 % ||T1||/||T2|| : 6.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.223545 | | 1 1 | 2 2 | 11 | | 0.885815 | | 1 1 | 3 2 | 12 | | -0.336451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2767 % Double Excitation Contribution (+/-): 0.0054 % / 2.7179 % ||T1||/||T2|| : 5.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.367514 | | 1 1 | 2 2 | 11 | | 0.234717 | | 1 1 | 3 2 | 12 | | 0.878179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.063595 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.077336 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037224 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074717 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056751 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044591 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033005 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= 0.226361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063870 1.737987 2 0.189783 5.164246 3 0.226361 6.159596 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 -7.210205507405005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0080 % Double Excitation Contribution (+/-): 0.0084 % / 0.9837 % ||T1||/||T2|| : 9.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881242 | | 1 1 | 2 2 | 11 | | -0.335555 | | 1 1 | 3 2 | 12 | | -0.276386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5818 % Double Excitation Contribution (+/-): 0.0025 % / 2.4157 % ||T1||/||T2|| : 6.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.223545 | | 1 1 | 2 2 | 11 | | 0.885815 | | 1 1 | 3 2 | 12 | | -0.336451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2767 % Double Excitation Contribution (+/-): 0.0054 % / 2.7179 % ||T1||/||T2|| : 5.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.367514 | | 1 1 | 2 2 | 11 | | 0.234717 | | 1 1 | 3 2 | 12 | | 0.878179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.063595 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.077336 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037224 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074717 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056751 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.044591 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033005 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= 0.189783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063870 1.737982 2 0.189783 5.164253 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 -7.246783712987304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0080 % Double Excitation Contribution (+/-): 0.0084 % / 0.9837 % ||T1||/||T2|| : 9.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881242 | | 1 1 | 2 2 | 11 | | -0.335555 | | 1 1 | 3 2 | 12 | | -0.276386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5818 % Double Excitation Contribution (+/-): 0.0025 % / 2.4157 % ||T1||/||T2|| : 6.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.223544 | | 1 1 | 2 2 | 11 | | 0.885816 | | 1 1 | 3 2 | 12 | | -0.336451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.106391 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.033377 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.032620 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045384 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.045920 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031101 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063869 1.737964 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.372697514264137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0080 % Double Excitation Contribution (+/-): 0.0084 % / 0.9837 % ||T1||/||T2|| : 9.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881242 | | 1 1 | 2 2 | 11 | | -0.335555 | | 1 1 | 3 2 | 12 | | -0.276386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044791 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.020746 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048948 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.038083 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.037318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019920 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.415598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347932210 3.6679101249 2 0.2381352372 6.4799894340 3 0.4109792906 11.1833153801 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.301773297054358 @@ 2 2 -7.198431280807072 @@ 2 3 -7.025587227384181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2904 % Double Excitation Contribution : 12.7096 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.826447 | | 2 1 | 2 2 | 6 | | -0.435572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177073 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164932 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117074 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089276 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107496 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109004 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085374 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186859 Printed all double excitations greater than 0.071301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0697 % Double Excitation Contribution : 10.9303 % ||T1||/||T2|| : 2.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.439123 | | 2 1 | 2 2 | 6 | | 0.834975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078110 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168016 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136786 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188753 Printed all double excitations greater than 0.066122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0173 % Double Excitation Contribution : 91.9827 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.160472 | | 2 1 | 2 2 | 6 | | -0.169289 | | 2 1 | 3 2 | 7 | | 0.156185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514965 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199076 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547442 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.056630 Printed all double excitations greater than 0.191815 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= 0.410979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134794 3.667925 2 0.238136 6.480001 3 0.410987 11.183525 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.025579526064426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2906 % Double Excitation Contribution : 12.7094 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.826448 | | 2 1 | 2 2 | 6 | | -0.435572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177070 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164931 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117073 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089277 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107495 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109001 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085373 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186859 Printed all double excitations greater than 0.071301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0697 % Double Excitation Contribution : 10.9303 % ||T1||/||T2|| : 2.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.439122 | | 2 1 | 2 2 | 6 | | 0.834976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078111 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168014 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136785 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188753 Printed all double excitations greater than 0.066122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0171 % Double Excitation Contribution : 91.9829 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.160469 | | 2 1 | 2 2 | 6 | | -0.169285 | | 2 1 | 3 2 | 7 | | 0.156185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514966 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199077 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547443 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.056629 Printed all double excitations greater than 0.191815 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= 0.238136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134813 3.668445 2 0.238151 6.480416 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.198415606494104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2991 % Double Excitation Contribution : 12.7009 % ||T1||/||T2|| : 2.6217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.826503 | | 2 1 | 2 2 | 6 | | -0.435565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186868 Printed all double excitations greater than 0.071277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0767 % Double Excitation Contribution : 10.9233 % ||T1||/||T2|| : 2.8556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.439104 | | 2 1 | 2 2 | 6 | | 0.835027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078073 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097674 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071606 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066949 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.167931 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136739 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120255 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066101 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134824 3.668759 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.301742110265150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2991 % Double Excitation Contribution : 12.7009 % ||T1||/||T2|| : 2.6217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.826503 | | 2 1 | 2 2 | 6 | | -0.435565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186868 Printed all double excitations greater than 0.071277 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.367692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1055873686 2.8731784550 2 0.2251106465 6.1255722914 3 0.3602796416 9.8037077494 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.330979149418259 @@ 2 2 -7.211455871540474 @@ 2 3 -7.076286876473779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6599 % ||T1||/||T2|| : 7.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.770651 | | 2 1 | 2 2 | 6 | | -0.602831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060408 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060647 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036004 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 0.0034 % / 2.7676 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.597753 | | 2 1 | 2 2 | 6 | | 0.775226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2591 % Double Excitation Contribution (+/-): 0.0200 % / 79.7209 % ||T1||/||T2|| : 0.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.255240 | | 2 1 | 2 2 | 6 | | -0.199084 | | 2 1 | 3 2 | 7 | | -0.312403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466862 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221519 | | 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204435 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513444 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 | | 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192150 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.090020 Printed all double excitations greater than 0.178596 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= 0.360280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105588 2.873185 2 0.225111 6.125575 3 0.360291 9.804010 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.076275783705736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6598 % ||T1||/||T2|| : 7.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.770652 | | 2 1 | 2 2 | 6 | | -0.602831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060406 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040563 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 0.0034 % / 2.7676 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.597753 | | 2 1 | 2 2 | 6 | | 0.775226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2585 % Double Excitation Contribution (+/-): 0.0200 % / 79.7215 % ||T1||/||T2|| : 0.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.255230 | | 2 1 | 2 2 | 6 | | -0.199079 | | 2 1 | 3 2 | 7 | | -0.312405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466864 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221520 | | 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204436 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513445 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 | | 2 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192151 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.090019 Printed all double excitations greater than 0.178596 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= 0.225111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105589 2.873236 2 0.225112 6.125619 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.211454140284729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6598 % ||T1||/||T2|| : 7.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.770655 | | 2 1 | 2 2 | 6 | | -0.602827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 0.0034 % / 2.7676 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.597748 | | 2 1 | 2 2 | 6 | | 0.775230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066702 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039479 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105591 2.873280 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.330975405679102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6598 % ||T1||/||T2|| : 7.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.770655 | | 2 1 | 2 2 | 6 | | -0.602827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.415598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347932210 3.6679101249 2 0.2381352372 6.4799894340 3 0.4109792906 11.1833153801 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.301773297054360 @@ 3 2 -7.198431280807072 @@ 3 3 -7.025587227384180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2904 % Double Excitation Contribution : 12.7096 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.826447 | | 3 1 | 2 2 | 6 | | -0.435572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177073 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164932 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117074 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089276 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107496 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109004 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085374 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186859 Printed all double excitations greater than 0.071301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0697 % Double Excitation Contribution : 10.9303 % ||T1||/||T2|| : 2.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.439123 | | 3 1 | 2 2 | 6 | | 0.834975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078110 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168016 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136786 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188753 Printed all double excitations greater than 0.066122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0173 % Double Excitation Contribution : 91.9827 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.160472 | | 3 1 | 2 2 | 6 | | -0.169289 | | 3 1 | 3 2 | 7 | | 0.156185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514965 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199076 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547442 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.056630 Printed all double excitations greater than 0.191815 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= 0.410979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134794 3.667925 2 0.238136 6.480001 3 0.410987 11.183525 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.025579526064427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2906 % Double Excitation Contribution : 12.7094 % ||T1||/||T2|| : 2.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.826448 | | 3 1 | 2 2 | 6 | | -0.435572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.177070 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164931 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117073 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089277 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107495 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.109001 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085373 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186859 Printed all double excitations greater than 0.071301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0697 % Double Excitation Contribution : 10.9303 % ||T1||/||T2|| : 2.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.439122 | | 3 1 | 2 2 | 6 | | 0.834976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078111 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097714 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071622 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066953 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.168014 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136785 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120278 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188753 Printed all double excitations greater than 0.066122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0171 % Double Excitation Contribution : 91.9829 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.160469 | | 3 1 | 2 2 | 6 | | -0.169285 | | 3 1 | 3 2 | 7 | | 0.156185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.514966 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.199077 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | -0.221436 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.547443 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.193800 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.326362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.056629 Printed all double excitations greater than 0.191815 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= 0.238136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134813 3.668445 2 0.238151 6.480416 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.198415606494104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2991 % Double Excitation Contribution : 12.7009 % ||T1||/||T2|| : 2.6217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.826503 | | 3 1 | 2 2 | 6 | | -0.435565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186868 Printed all double excitations greater than 0.071277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0767 % Double Excitation Contribution : 10.9233 % ||T1||/||T2|| : 2.8556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.439104 | | 3 1 | 2 2 | 6 | | 0.835027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078073 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.097674 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.071606 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.066949 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.167931 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136739 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120255 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.094110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188761 Printed all double excitations greater than 0.066101 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134824 3.668759 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.301742110265151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2991 % Double Excitation Contribution : 12.7009 % ||T1||/||T2|| : 2.6217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.826503 | | 3 1 | 2 2 | 6 | | -0.435565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.176966 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.164876 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117051 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.089278 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107503 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.108937 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.085336 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.186868 Printed all double excitations greater than 0.071277 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.367692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1055873686 2.8731784550 2 0.2251106465 6.1255722914 3 0.3602796416 9.8037077494 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.330979149418260 @@ 3 2 -7.211455871540474 @@ 3 3 -7.076286876473780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6599 % ||T1||/||T2|| : 7.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.770651 | | 3 1 | 2 2 | 6 | | -0.602831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060408 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060647 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036004 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 0.0034 % / 2.7676 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.597753 | | 3 1 | 2 2 | 6 | | 0.775226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2591 % Double Excitation Contribution (+/-): 0.0200 % / 79.7209 % ||T1||/||T2|| : 0.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.255240 | | 3 1 | 2 2 | 6 | | -0.199084 | | 3 1 | 3 2 | 7 | | -0.312403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466862 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221519 | | 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204435 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513444 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 | | 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192150 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.090020 Printed all double excitations greater than 0.178596 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= 0.360280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105588 2.873185 2 0.225111 6.125575 3 0.360291 9.804010 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.076275783705737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6598 % ||T1||/||T2|| : 7.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.770652 | | 3 1 | 2 2 | 6 | | -0.602831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060406 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040563 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037006 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 0.0034 % / 2.7676 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.597753 | | 3 1 | 2 2 | 6 | | 0.775226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066703 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039478 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2585 % Double Excitation Contribution (+/-): 0.0200 % / 79.7215 % ||T1||/||T2|| : 0.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.255230 | | 3 1 | 2 2 | 6 | | -0.199079 | | 3 1 | 3 2 | 7 | | -0.312405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.466864 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.221520 | | 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | 0.204436 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.513445 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.233736 | | 3 1 1 1 | 2 4 2 2 | 6 13 | (-) 102 | -0.192151 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.238629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.090019 Printed all double excitations greater than 0.178596 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= 0.225111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105589 2.873236 2 0.225112 6.125619 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.211454140284729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6598 % ||T1||/||T2|| : 7.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.770655 | | 3 1 | 2 2 | 6 | | -0.602827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 0.0034 % / 2.7676 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.597748 | | 3 1 | 2 2 | 6 | | 0.775230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.067490 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066702 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.044458 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.042659 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.050918 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.061549 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061073 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039479 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.034773 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105591 2.873280 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.330975405679103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.0045 % / 1.6598 % ||T1||/||T2|| : 7.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.770655 | | 3 1 | 2 2 | 6 | | -0.602827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.060407 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060646 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040564 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.037007 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.039864 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036002 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.034417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025802 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3655572491 9.9473187553 2 0.4401407548 11.9768391843 3 0.5381621932 14.6441382060 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.071009268955217 @@ 4 2 -6.996425763266943 @@ 4 3 -6.898404324847974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.7041 % Double Excitation Contribution : 40.2959 % ||T1||/||T2|| : 1.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.772678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241869 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280794 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280794 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299570 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128172 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.154537 Printed all double excitations greater than 0.126958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7014 % Double Excitation Contribution : 73.2986 % ||T1||/||T2|| : 0.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.516734 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394356 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.388879 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.388879 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.297865 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247271 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.103347 Printed all double excitations greater than 0.171229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.669382 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.669382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 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= 0.538162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365561 9.947432 2 0.440150 11.977079 3 0.538174 14.644463 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.898392400962372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.7095 % Double Excitation Contribution : 40.2905 % ||T1||/||T2|| : 1.2174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.772713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241842 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280767 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280767 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299549 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128167 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.154544 Printed all double excitations greater than 0.126950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6961 % Double Excitation Contribution : 73.3039 % ||T1||/||T2|| : 0.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.516682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394372 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.388898 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.388898 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.297886 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247266 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.103336 Printed all double excitations greater than 0.171235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.669382 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.669382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 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= 0.440150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365615 9.948901 2 0.440264 11.980204 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= 0.440264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365615 9.948899 2 0.440264 11.980201 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -6.996302230143247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.7833 % Double Excitation Contribution : 40.2167 % ||T1||/||T2|| : 1.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.773191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241464 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280402 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280402 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299279 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128102 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.154639 Printed all double excitations greater than 0.126833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6285 % Double Excitation Contribution : 73.3715 % ||T1||/||T2|| : 0.6024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.516028 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.394581 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.389148 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.389148 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.298147 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.247148 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.188378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.103206 Printed all double excitations greater than 0.171314 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365654 9.949960 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.070912193176428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8000 % Double Excitation Contribution : 40.2000 % ||T1||/||T2|| : 1.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.773299 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.241369 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.280323 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.280323 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.299226 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.128103 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.128103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.154661 Printed all double excitations greater than 0.126807 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.550347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3874295839 10.5424952620 2 0.3974682252 10.8156605883 3 0.5430417172 14.7769168101 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.049136934125332 @@ 4 2 -7.039098292790614 @@ 4 3 -6.893524800783146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3843 % Double Excitation Contribution (+/-): 0.0035 % / 2.6122 % ||T1||/||T2|| : 6.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.986831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0150 % / 99.9850 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.440674 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479127 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479127 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 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 : 14.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6084 % Double Excitation Contribution (+/-): 0.0076 % / 99.3841 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.077998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.666360 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.666353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.015600 Printed all double excitations greater than 0.199391 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= 0.543042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387430 10.542498 2 0.397480 10.815981 3 0.543054 14.777240 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.893512920073526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3843 % Double Excitation Contribution (+/-): 0.0035 % / 2.6122 % ||T1||/||T2|| : 6.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.986831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0150 % / 99.9850 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.440674 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479127 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479127 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 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 : 14.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6083 % Double Excitation Contribution (+/-): 0.0076 % / 99.3842 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.077993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.666360 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.666353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.015599 Printed all double excitations greater than 0.199391 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= 0.397480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387432 10.542550 2 0.397706 10.822131 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= 0.397706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387432 10.542550 2 0.397706 10.822122 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.038860853106516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3843 % Double Excitation Contribution (+/-): 0.0035 % / 2.6122 % ||T1||/||T2|| : 6.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.986831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0150 % / 99.9850 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.440655 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.479116 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.479116 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.464378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 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= 0.387432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387432 10.542554 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 -7.049134777026579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3843 % Double Excitation Contribution (+/-): 0.0035 % / 2.6122 % ||T1||/||T2|| : 6.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.986831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.090687 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.086443 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060378 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.045941 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032346 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.3876810337 Total MP2 energy: -7.4234431187 Total CC2 energy: -7.4236049933 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0868374 | 2.36297 | 19058.616 | 97.32 | | ^1A1 | 2 | 0.2222691 | 6.04825 | 48782.422 | 97.16 | | ^1A1 | 3 | 0.2363934 | 6.43259 | 51882.359 | 95.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0617584 | 1.68053 | 13554.409 | 99.63 | | ^3A1 | 2 | 0.1941430 | 5.28290 | 42609.456 | 99.32 | | ^3A1 | 3 | 0.2321513 | 6.31716 | 50951.316 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1451929 | 3.95090 | 31866.152 | 95.81 | | ^1B1 | 2 | 0.2448953 | 6.66394 | 53748.306 | 96.31 | | ^1B1 | 3 | 0.4255859 | 11.58078 | 93405.305 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1057294 | 2.87704 | 23204.924 | 99.64 | | ^3B1 | 2 | 0.2310323 | 6.28671 | 50705.737 | 99.11 | | ^3B1 | 3 | 0.3797896 | 10.33460 | 83354.192 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1451929 | 3.95090 | 31866.152 | 95.81 | | ^1B2 | 2 | 0.2448953 | 6.66394 | 53748.306 | 96.31 | | ^1B2 | 3 | 0.4255859 | 11.58078 | 93405.305 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1057294 | 2.87704 | 23204.924 | 99.64 | | ^3B2 | 2 | 0.2310323 | 6.28671 | 50705.737 | 99.11 | | ^3B2 | 3 | 0.3797896 | 10.33460 | 83354.192 | 99.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4000521 | 10.88597 | 87801.297 | 94.74 | | ^1A2 | 2 | 0.6597504 | 17.95272 | 144798.484 | 0.45 | | ^1A2 | 3 | 0.7739954 | 21.06148 | 169872.344 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3946668 | 10.73943 | 86619.360 | 99.52 | | ^3A2 | 2 | 0.6584472 | 17.91726 | 144512.445 | 0.00 | | ^3A2 | 3 | 0.7739984 | 21.06157 | 169873.022 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3367675476 2 ^1A1 -7.2013359212 3 ^1A1 -7.1872115719 1 ^3A1 -7.3618465626 2 ^3A1 -7.2294620257 3 ^3A1 -7.1914537124 1 ^1B1 -7.2784121196 2 ^1B1 -7.1787096894 3 ^1B1 -6.9980191076 1 ^3B1 -7.3178755809 2 ^3B1 -7.1925726528 3 ^3B1 -7.0438153483 1 ^1B2 -7.2784121196 2 ^1B2 -7.1787096894 3 ^1B2 -6.9980191076 1 ^3B2 -7.3178755809 2 ^3B2 -7.1925726528 3 ^3B2 -7.0438153483 1 ^1A2 -7.0235528442 2 ^1A2 -6.7638545509 3 ^1A2 -6.6496096386 1 ^3A2 -7.0289381481 2 ^3A2 -6.7651578399 3 ^3A2 -6.6496065455 Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4236049933 Total CCSD energy: -7.4363998448 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0801495 | 2.18098 | 17590.781 | 90.68 | | ^1A1 | 2 | 0.2143290 | 5.83219 | 47039.775 | 90.97 | | ^1A1 | 3 | 0.2289766 | 6.23077 | 50254.556 | 89.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0639312 | 1.73966 | 14031.271 | 99.03 | | ^3A1 | 2 | 0.1899605 | 5.16909 | 41691.513 | 97.65 | | ^3A1 | 3 | 0.2266394 | 6.16717 | 49741.605 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1352942 | 3.68154 | 29693.642 | 87.65 | | ^1B1 | 2 | 0.2385134 | 6.49028 | 52347.637 | 89.38 | | ^1B1 | 3 | 0.4155981 | 11.30900 | 91213.243 | 88.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1057651 | 2.87802 | 23212.759 | 98.39 | | ^3B1 | 2 | 0.2253902 | 6.13318 | 49467.433 | 97.31 | | ^3B1 | 3 | 0.3676924 | 10.00542 | 80699.160 | 42.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1352942 | 3.68154 | 29693.642 | 87.65 | | ^1B2 | 2 | 0.2385134 | 6.49028 | 52347.637 | 89.38 | | ^1B2 | 3 | 0.4155981 | 11.30900 | 91213.243 | 88.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1057651 | 2.87802 | 23212.759 | 98.39 | | ^3B2 | 2 | 0.2253902 | 6.13318 | 49467.433 | 97.31 | | ^3B2 | 3 | 0.3676924 | 10.00542 | 80699.160 | 42.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3680057 | 10.01394 | 80767.913 | 63.11 | | ^1A2 | 2 | 0.4456892 | 12.12782 | 97817.472 | 23.72 | | ^1A2 | 3 | 0.5454839 | 14.84337 | 119719.879 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3877073 | 10.55005 | 85091.915 | 97.47 | | ^3A2 | 2 | 0.4048286 | 11.01595 | 88849.613 | 0.00 | | ^3A2 | 3 | 0.5503469 | 14.97570 | 120787.184 | 0.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3562503483 2 ^1A1 -7.2220708565 3 ^1A1 -7.2074232360 1 ^3A1 -7.3724686695 2 ^3A1 -7.2464393325 3 ^3A1 -7.2097604129 1 ^1B1 -7.3011056571 2 ^1B1 -7.1978864587 3 ^1B1 -7.0208017272 1 ^3B1 -7.3306347304 2 ^3B1 -7.2110096336 3 ^3B1 -7.0687074128 1 ^1B2 -7.3011056571 2 ^1B2 -7.1978864587 3 ^1B2 -7.0208017272 1 ^3B2 -7.3306347304 2 ^3B2 -7.2110096336 3 ^3B2 -7.0687074128 1 ^1A2 -7.0683941533 2 ^1A2 -6.9907106435 3 ^1A2 -6.8909159347 1 ^3A2 -7.0486925483 2 ^3A2 -7.0315712185 3 ^3A2 -6.8860529345 Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4363998448 Total CC3 energy: -7.4365665180 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0796081 | 2.16625 | 17471.953 | 90.39 | | ^1A1 | 2 | 0.2139831 | 5.82278 | 46963.854 | 90.73 | | ^1A1 | 3 | 0.2286625 | 6.22222 | 50185.624 | 89.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0638690 | 1.73796 | 14017.626 | 99.01 | | ^3A1 | 2 | 0.1897828 | 5.16425 | 41652.511 | 97.58 | | ^3A1 | 3 | 0.2263610 | 6.15960 | 49680.499 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1348244 | 3.66876 | 29590.537 | 87.30 | | ^1B1 | 2 | 0.2381509 | 6.48042 | 52268.083 | 89.08 | | ^1B1 | 3 | 0.4109870 | 11.18352 | 90201.218 | 8.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1055911 | 2.87328 | 23174.570 | 98.34 | | ^3B1 | 2 | 0.2251124 | 6.12562 | 49406.456 | 97.23 | | ^3B1 | 3 | 0.3602907 | 9.80401 | 79074.675 | 20.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1348244 | 3.66876 | 29590.537 | 87.30 | | ^1B2 | 2 | 0.2381509 | 6.48042 | 52268.083 | 89.08 | | ^1B2 | 3 | 0.4109870 | 11.18352 | 90201.218 | 8.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1055911 | 2.87328 | 23174.570 | 98.34 | | ^3B2 | 2 | 0.2251124 | 6.12562 | 49406.456 | 97.23 | | ^3B2 | 3 | 0.3602907 | 9.80401 | 79074.675 | 20.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3656543 | 9.94996 | 80251.847 | 59.80 | | ^1A2 | 2 | 0.4402643 | 11.98020 | 96626.841 | 26.63 | | ^1A2 | 3 | 0.5381741 | 14.64446 | 118115.565 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3874317 | 10.54255 | 85031.438 | 97.38 | | ^3A2 | 2 | 0.3977057 | 10.82212 | 87286.303 | 0.00 | | ^3A2 | 3 | 0.5430536 | 14.77724 | 119186.487 | 0.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3569584441 2 ^1A1 -7.2225834511 3 ^1A1 -7.2079039866 1 ^3A1 -7.3726975143 2 ^3A1 -7.2467837130 3 ^3A1 -7.2102055074 1 ^1B1 -7.3017421103 2 ^1B1 -7.1984156065 3 ^1B1 -7.0255795261 1 ^3B1 -7.3309754057 2 ^3B1 -7.2114541403 3 ^3B1 -7.0762757837 1 ^1B2 -7.3017421103 2 ^1B2 -7.1984156065 3 ^1B2 -7.0255795261 1 ^3B2 -7.3309754057 2 ^3B2 -7.2114541403 3 ^3B2 -7.0762757837 1 ^1A2 -7.0709121932 2 ^1A2 -6.9963022301 3 ^1A2 -6.8983924010 1 ^3A2 -7.0491347770 2 ^3A2 -7.0388608531 3 ^3A2 -6.8935129201 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 261.393 39.674 Date and time (Linux) : Wed Oct 9 17:18:54 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 22 seconds Total wall time used in DALTON: 39.73 seconds Date and time (Linux) : Wed Oct 9 17:18:54 2019 Host name : nazare086.cluster