************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:21:03 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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: 0.02 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 17:21:03 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.29646678593 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 : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.387681033663 @ Nuclear repulsion: 2.727272727273 @ Electronic energy: -10.114953760935 @ Final gradient norm: 0.000000337923 Date and time (Linux) : Wed Oct 9 17:21:03 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 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 17:21:03 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.7130 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.4122675829305393 Iter. 1: Coupled cluster CC2 energy : -7.4122654544511972 Iter. 2: Coupled cluster CC2 energy : -7.4123658683637039 Iter. 3: Coupled cluster CC2 energy : -7.4123781288616666 Iter. 4: Coupled cluster CC2 energy : -7.4123776503999688 Iter. 5: Coupled cluster CC2 energy : -7.4123787586269181 Iter. 6: Coupled cluster CC2 energy : -7.4123787603372921 CC2 energy converged to within 0.10D-07 is -7.412378760337 Final 2-norm of the CC vector function: 1.78329867D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.3876810337 Total MP2 energy: -7.4122675829 Total CC2 energy: -7.4123787603 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0894150322 2.4331067958 2 0.2233758221 6.0783653183 3 0.2372927817 6.4570650531 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.322963728121737 @@ 1 2 -7.189002938241067 @@ 1 3 -7.175085978637612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3239 % Double Excitation Contribution : 2.6761 % ||T1||/||T2|| : 6.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904788 | | 1 1 | 2 1 | 2 | | -0.199463 | | 1 1 | 3 1 | 3 | | -0.332470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084699 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083047 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.065659 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.046117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1809 % Double Excitation Contribution : 2.8191 % ||T1||/||T2|| : 5.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.233443 | | 1 1 | 2 1 | 2 | | 0.954193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042197 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.047175 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.097809 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050595 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062906 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.040882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8424 % Double Excitation Contribution : 4.1576 % ||T1||/||T2|| : 4.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.302272 | | 1 1 | 3 1 | 3 | | 0.915536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047325 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.053124 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107227 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.100706 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064627 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.055940 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.047584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040781 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0633562001 1.7240099042 2 0.1945823162 5.2948541662 3 0.2334711721 6.3530737656 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.349022560194619 @@ 1 2 -7.217796444149616 @@ 1 3 -7.178907588252430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6557 % Double Excitation Contribution (+/-): 0.0000 % / 0.3443 % ||T1||/||T2|| : 17.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.876035 | | 1 1 | 2 1 | 2 | | -0.359835 | | 1 1 | 3 1 | 3 | | -0.265570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023889 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.013392 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031514 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022646 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.020168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199655 Printed all double excitations greater than 0.011736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3286 % Double Excitation Contribution (+/-): 0.0000 % / 0.6714 % ||T1||/||T2|| : 12.1633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.268320 | | 1 1 | 2 1 | 2 | | 0.871371 | | 1 1 | 3 1 | 3 | | -0.363013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055078 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.018235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.023058 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033351 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.026191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1629 % Double Excitation Contribution (+/-): 0.0000 % / 0.8371 % ||T1||/||T2|| : 10.8839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.375198 | | 1 1 | 2 1 | 2 | | 0.245039 | | 1 1 | 3 1 | 3 | | 0.882224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043957 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031592 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019351 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041750 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032835 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028900 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.019789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018299 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466344318 3.9901258624 2 0.2461637327 6.6984559083 3 0.4264740926 11.6049503899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.265744328527507 @@ 2 2 -7.166215027666197 @@ 2 3 -6.985904667715915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8077 % Double Excitation Contribution : 4.1923 % ||T1||/||T2|| : 4.7805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.871253 | | 2 1 | 2 1 | 2 | | -0.446088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104469 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094243 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076700 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.059560 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.045994 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045951 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3316 % Double Excitation Contribution : 3.6684 % ||T1||/||T2|| : 5.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.440591 | | 2 1 | 2 1 | 2 | | 0.876627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061352 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069525 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.047924 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.045223 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.078753 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068310 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.072067 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.040752 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.044459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9380 % Double Excitation Contribution : 3.0620 % ||T1||/||T2|| : 5.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.984369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057812 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049704 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058731 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.074115 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.050422 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.069064 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034997 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065306322 2.8988459640 2 0.2317890956 6.3073021357 3 0.3807987910 10.3620622081 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.305848128097815 @@ 2 2 -7.180589664751969 @@ 2 3 -7.031579969354533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6490 % Double Excitation Contribution (+/-): 0.0000 % / 0.3510 % ||T1||/||T2|| : 16.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759619 | | 2 1 | 2 1 | 2 | | -0.623677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024553 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027622 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020228 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021853 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.016992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1152 % Double Excitation Contribution (+/-): 0.0000 % / 0.8848 % ||T1||/||T2|| : 10.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.636437 | | 2 1 | 2 1 | 2 | | 0.755858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039044 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040513 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027236 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028827 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021682 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.031745 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031578 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.021467 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.021602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5077 % Double Excitation Contribution (+/-): 0.0000 % / 0.4923 % ||T1||/||T2|| : 14.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.976813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.014650 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.036567 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.032584 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.027391 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.022378 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.018484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014033 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466344318 3.9901258624 2 0.2461637327 6.6984559083 3 0.4264740926 11.6049503899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.265744328527508 @@ 3 2 -7.166215027666198 @@ 3 3 -6.985904667715915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8077 % Double Excitation Contribution : 4.1923 % ||T1||/||T2|| : 4.7805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.871253 | | 3 1 | 2 1 | 2 | | -0.446088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104469 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094243 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076700 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.059560 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.045994 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045951 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3316 % Double Excitation Contribution : 3.6684 % ||T1||/||T2|| : 5.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.440591 | | 3 1 | 2 1 | 2 | | 0.876627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061352 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069525 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.047924 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.045223 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.078753 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068310 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.072067 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.040752 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.044459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9380 % Double Excitation Contribution : 3.0620 % ||T1||/||T2|| : 5.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.984369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057812 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049704 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058731 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.074115 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.050422 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.069064 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034997 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065306322 2.8988459640 2 0.2317890956 6.3073021357 3 0.3807987910 10.3620622081 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.305848128097815 @@ 3 2 -7.180589664751968 @@ 3 3 -7.031579969354532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6490 % Double Excitation Contribution (+/-): 0.0000 % / 0.3510 % ||T1||/||T2|| : 16.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759619 | | 3 1 | 2 1 | 2 | | -0.623677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024553 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027622 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020228 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021853 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.016992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1152 % Double Excitation Contribution (+/-): 0.0000 % / 0.8848 % ||T1||/||T2|| : 10.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.636437 | | 3 1 | 2 1 | 2 | | 0.755858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039044 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040513 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027236 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028827 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021682 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.031745 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031578 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.021467 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.021602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5077 % Double Excitation Contribution (+/-): 0.0000 % / 0.4923 % ||T1||/||T2|| : 14.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.976813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.014650 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.036567 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.032584 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.027391 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.022378 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.018484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014033 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4009275218 10.9097928373 2 0.6597586946 17.9529473234 3 0.7739953515 21.0614848855 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.011451238489691 @@ 4 2 -6.752620065783706 @@ 4 3 -6.638383408871110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7430 % Double Excitation Contribution : 5.2570 % ||T1||/||T2|| : 4.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073461 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065124 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.065124 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076183 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.091100 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.082858 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.087017 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.058554 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.048516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.973360 Printed all double excitations greater than 0.045856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4529 % Double Excitation Contribution : 99.5471 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.067296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.997247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.013459 Printed all double excitations greater than 0.199547 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 1 1 | 2 1 | 2 | -0.707104 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707109 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3955336209 10.7630173266 2 0.6584471534 17.9172584740 3 0.7739984993 21.0615705435 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.016845139424247 @@ 4 2 -6.753931606903626 @@ 4 3 -6.638380260995587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5290 % Double Excitation Contribution (+/-): 0.0000 % / 0.4710 % ||T1||/||T2|| : 14.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.033813 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.034760 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.029327 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.025377 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.022765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013726 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 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0034 % Double Excitation Contribution (+/-): 0.0000 % / 99.9966 % ||T1||/||T2|| : 0.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.005850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999982 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001170 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.4123787603372921 Iter. 1: Coupled cluster CCSD energy : -7.4196922198887840 Iter. 2: Coupled cluster CCSD energy : -7.4238134808504350 Iter. 3: Coupled cluster CCSD energy : -7.4240735469780583 Iter. 4: Coupled cluster CCSD energy : -7.4242153616388205 Iter. 5: Coupled cluster CCSD energy : -7.4242126873493879 Iter. 6: Coupled cluster CCSD energy : -7.4242332113011784 Iter. 7: Coupled cluster CCSD energy : -7.4242424578117019 Iter. 8: Coupled cluster CCSD energy : -7.4242403434770381 Iter. 9: Coupled cluster CCSD energy : -7.4242404950340974 Iter. 10: Coupled cluster CCSD energy : -7.4242405648553262 Iter. 11: Coupled cluster CCSD energy : -7.4242405740252266 CCSD energy converged to within 0.10D-07 is -7.424240574025 Final 2-norm of the CC vector function: 1.27673855D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4123787603 Total CCSD energy: -7.4242405740 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0815057160 2.2178833523 2 0.2143085901 5.8316333846 3 0.2290280085 6.2321691348 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.342734858065713 @@ 1 2 -7.209931983930344 @@ 1 3 -7.195212565501632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8849 % Double Excitation Contribution : 10.1151 % ||T1||/||T2|| : 2.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.871467 | | 1 1 | 2 1 | 2 | | -0.192942 | | 1 1 | 3 1 | 3 | | -0.313434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.189615 Printed all double excitations greater than 0.063609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3668 % Double Excitation Contribution : 9.6332 % ||T1||/||T2|| : 3.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9857 % Double Excitation Contribution : 11.0143 % ||T1||/||T2|| : 2.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.315342 | | 1 1 | 3 1 | 3 | | 0.881063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075297 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081720 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.163535 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156790 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.116420 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.090437 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.104660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.188664 Printed all double excitations greater than 0.066376 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0654580105 1.7812030738 2 0.1896921822 5.1617868512 3 0.2270585704 6.1785779973 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.358782563509578 @@ 1 2 -7.234548391835357 @@ 1 3 -7.197182003627295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.0000 % / 1.0047 % ||T1||/||T2|| : 9.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882614 | | 1 1 | 2 1 | 2 | | -0.335394 | | 1 1 | 3 1 | 3 | | -0.271248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5037 % Double Excitation Contribution (+/-): 0.0000 % / 2.4963 % ||T1||/||T2|| : 6.2498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.223382 | | 1 1 | 2 1 | 2 | | 0.884701 | | 1 1 | 3 1 | 3 | | -0.338163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1740 % Double Excitation Contribution (+/-): 0.0000 % / 2.8260 % ||T1||/||T2|| : 5.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.363225 | | 1 1 | 2 1 | 2 | | 0.237999 | | 1 1 | 3 1 | 3 | | 0.878556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064328 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.080367 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.037389 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076517 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057583 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045420 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033621 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1356485642 3.6911851979 2 0.2388431826 6.4992536065 3 0.4155197522 11.3068676238 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.288592009829446 @@ 2 2 -7.185397391468011 @@ 2 3 -7.008720821829601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.827867 | | 2 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.432696 | | 2 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6115 % Double Excitation Contribution : 18.3885 % ||T1||/||T2|| : 2.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.900225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.180678 Printed all double excitations greater than 0.085764 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1062272847 2.8905914569 2 0.2253404290 6.1318249906 3 0.3665322115 9.9738488335 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.318013289350772 @@ 2 2 -7.198900145059479 @@ 2 3 -7.057708362486554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.771701 | | 2 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595580 | | 2 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2628 % Double Excitation Contribution (+/-): 0.0000 % / 67.7372 % ||T1||/||T2|| : 0.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.244589 | | 2 1 | 2 1 | 2 | | -0.217663 | | 2 1 | 3 1 | 3 | | -0.464141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.113601 Printed all double excitations greater than 0.164605 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1356485642 3.6911851979 2 0.2388431826 6.4992536065 3 0.4155197522 11.3068676238 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.288592009829447 @@ 3 2 -7.185397391468012 @@ 3 3 -7.008720821829601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.827867 | | 3 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.432696 | | 3 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6115 % Double Excitation Contribution : 18.3885 % ||T1||/||T2|| : 2.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.900225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.180678 Printed all double excitations greater than 0.085764 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1062272847 2.8905914569 2 0.2253404290 6.1318249906 3 0.3665322115 9.9738488335 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.318013289350773 @@ 3 2 -7.198900145059480 @@ 3 3 -7.057708362486554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.771701 | | 3 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595580 | | 3 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2628 % Double Excitation Contribution (+/-): 0.0000 % / 67.7372 % ||T1||/||T2|| : 0.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.244589 | | 3 1 | 2 1 | 2 | | -0.217663 | | 3 1 | 3 1 | 3 | | -0.464141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.113601 Printed all double excitations greater than 0.164605 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3668977545 9.9837957634 2 0.4433950369 12.0653927070 3 0.5420088367 14.7488107009 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.057342819527005 @@ 4 2 -6.980845537083487 @@ 4 3 -6.882231737315260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3869 % Double Excitation Contribution : 38.6131 % ||T1||/||T2|| : 1.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.783498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.783498 Printed all double excitations greater than 0.124279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8583 % Double Excitation Contribution : 75.1417 % ||T1||/||T2|| : 0.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.498581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.498581 Printed all double excitations greater than 0.173369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.668211 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.200894 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.668211 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.200894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3878211446 10.5531501708 2 0.4018150987 10.9339450314 3 0.5468842060 14.8814762490 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.036419429412885 @@ 4 2 -7.022425475349240 @@ 4 3 -6.877356367982008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.0000 % / 2.7073 % ||T1||/||T2|| : 5.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.986371 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.440526 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 | +=============================================================================+ 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 : 14.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6177 % Double Excitation Contribution (+/-): 0.0000 % / 99.3823 % ||T1||/||T2|| : 0.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.078594 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.665207 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.665204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.015719 Printed all double excitations greater than 0.199381 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.4242405740252266 Iter. 1: Coupled cluster CC3 energy : -7.4242405698002587 CC3 energy converged to within 0.10D-07 is -7.424240569800 Final 2-norm of the CC vector function: 4.55810715D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4242405740 Total CC3 energy: -7.4242405698 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.229028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0815057228 2.2178835397 2 0.2143085733 5.8316329270 3 0.2290280041 6.2321690134 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.342734846953612 @@ 1 2 -7.209931996519043 @@ 1 3 -7.195212565735948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8849 % Double Excitation Contribution : 10.1151 % ||T1||/||T2|| : 2.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.871467 | | 1 1 | 2 1 | 2 | | -0.192942 | | 1 1 | 3 1 | 3 | | -0.313434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.189615 Printed all double excitations greater than 0.063609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3668 % Double Excitation Contribution : 9.6332 % ||T1||/||T2|| : 3.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9857 % Double Excitation Contribution : 11.0143 % ||T1||/||T2|| : 2.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.315342 | | 1 1 | 3 1 | 3 | | 0.881063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075297 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081720 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.163535 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156790 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.116420 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.090437 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.104660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.188664 Printed all double excitations greater than 0.066376 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= 0.229028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081506 2.217884 2 0.214309 5.831633 3 0.229028 6.232169 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 -7.195212565735947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8849 % Double Excitation Contribution : 10.1151 % ||T1||/||T2|| : 2.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.871467 | | 1 1 | 2 1 | 2 | | -0.192942 | | 1 1 | 3 1 | 3 | | -0.313434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.189615 Printed all double excitations greater than 0.063609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3668 % Double Excitation Contribution : 9.6332 % ||T1||/||T2|| : 3.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9857 % Double Excitation Contribution : 11.0143 % ||T1||/||T2|| : 2.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.315342 | | 1 1 | 3 1 | 3 | | 0.881063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075297 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081720 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.163535 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156790 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.116420 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.090437 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.104660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.188664 Printed all double excitations greater than 0.066376 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= 0.214309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081506 2.217884 2 0.214309 5.831633 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.209931996519043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8849 % Double Excitation Contribution : 10.1151 % ||T1||/||T2|| : 2.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.871467 | | 1 1 | 2 1 | 2 | | -0.192942 | | 1 1 | 3 1 | 3 | | -0.313434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.189615 Printed all double excitations greater than 0.063609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3668 % Double Excitation Contribution : 9.6332 % ||T1||/||T2|| : 3.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062075 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081506 2.217884 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.342734846953611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8849 % Double Excitation Contribution : 10.1151 % ||T1||/||T2|| : 2.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.871467 | | 1 1 | 2 1 | 2 | | -0.192942 | | 1 1 | 3 1 | 3 | | -0.313434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.189615 Printed all double excitations greater than 0.063609 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.227059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0654579982 1.7812027386 2 0.1896921922 5.1617871234 3 0.2270585696 6.1785779747 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.358782571603376 @@ 1 2 -7.234548377606856 @@ 1 3 -7.197182000232845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.0000 % / 1.0047 % ||T1||/||T2|| : 9.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882614 | | 1 1 | 2 1 | 2 | | -0.335394 | | 1 1 | 3 1 | 3 | | -0.271248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5037 % Double Excitation Contribution (+/-): 0.0000 % / 2.4963 % ||T1||/||T2|| : 6.2498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.223382 | | 1 1 | 2 1 | 2 | | 0.884701 | | 1 1 | 3 1 | 3 | | -0.338163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1740 % Double Excitation Contribution (+/-): 0.0000 % / 2.8260 % ||T1||/||T2|| : 5.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.363225 | | 1 1 | 2 1 | 2 | | 0.237999 | | 1 1 | 3 1 | 3 | | 0.878556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064328 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.080367 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.037389 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076517 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057583 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045420 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033621 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= 0.227059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065458 1.781203 2 0.189692 5.161787 3 0.227059 6.178578 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 -7.197182000232846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.0000 % / 1.0047 % ||T1||/||T2|| : 9.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882614 | | 1 1 | 2 1 | 2 | | -0.335394 | | 1 1 | 3 1 | 3 | | -0.271248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5037 % Double Excitation Contribution (+/-): 0.0000 % / 2.4963 % ||T1||/||T2|| : 6.2498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.223382 | | 1 1 | 2 1 | 2 | | 0.884701 | | 1 1 | 3 1 | 3 | | -0.338163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1740 % Double Excitation Contribution (+/-): 0.0000 % / 2.8260 % ||T1||/||T2|| : 5.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.363225 | | 1 1 | 2 1 | 2 | | 0.237999 | | 1 1 | 3 1 | 3 | | 0.878556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064328 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.080367 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.037389 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076517 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057583 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045420 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033621 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= 0.189692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065458 1.781203 2 0.189692 5.161787 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 -7.234548377606856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.0000 % / 1.0047 % ||T1||/||T2|| : 9.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882614 | | 1 1 | 2 1 | 2 | | -0.335394 | | 1 1 | 3 1 | 3 | | -0.271248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5037 % Double Excitation Contribution (+/-): 0.0000 % / 2.4963 % ||T1||/||T2|| : 6.2498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.223382 | | 1 1 | 2 1 | 2 | | 0.884701 | | 1 1 | 3 1 | 3 | | -0.338163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065458 1.781203 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.358782571603376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.0000 % / 1.0047 % ||T1||/||T2|| : 9.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882614 | | 1 1 | 2 1 | 2 | | -0.335394 | | 1 1 | 3 1 | 3 | | -0.271248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.415520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1356485594 3.6911850684 2 0.2388431784 6.4992534924 3 0.4155197453 11.3068674351 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.288592010361828 @@ 2 2 -7.185397391435446 @@ 2 3 -7.008720824540327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.827867 | | 2 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.432696 | | 2 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6115 % Double Excitation Contribution : 18.3885 % ||T1||/||T2|| : 2.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.900225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.180678 Printed all double excitations greater than 0.085764 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= 0.415520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135649 3.691185 2 0.238843 6.499253 3 0.415520 11.306867 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.008720824540327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.827867 | | 2 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.432696 | | 2 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6115 % Double Excitation Contribution : 18.3885 % ||T1||/||T2|| : 2.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.900225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.180678 Printed all double excitations greater than 0.085764 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= 0.238843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135649 3.691185 2 0.238843 6.499253 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.185397391435446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.827867 | | 2 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.432696 | | 2 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135649 3.691185 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.288592010361828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.827867 | | 2 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.366532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1062272773 2.8905912572 2 0.2253404258 6.1318249042 3 0.3665322072 9.9738487165 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.318013292464302 @@ 2 2 -7.198900144010605 @@ 2 3 -7.057708362560085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.771701 | | 2 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595580 | | 2 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2628 % Double Excitation Contribution (+/-): 0.0000 % / 67.7372 % ||T1||/||T2|| : 0.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.244589 | | 2 1 | 2 1 | 2 | | -0.217663 | | 2 1 | 3 1 | 3 | | -0.464141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.113601 Printed all double excitations greater than 0.164605 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= 0.366532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106227 2.890591 2 0.225340 6.131825 3 0.366532 9.973849 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.057708362560086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.771701 | | 2 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595580 | | 2 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2628 % Double Excitation Contribution (+/-): 0.0000 % / 67.7372 % ||T1||/||T2|| : 0.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.244589 | | 2 1 | 2 1 | 2 | | -0.217663 | | 2 1 | 3 1 | 3 | | -0.464141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.113601 Printed all double excitations greater than 0.164605 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= 0.225340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106227 2.890591 2 0.225340 6.131825 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.198900144010605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.771701 | | 2 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.595580 | | 2 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106227 2.890591 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.318013292464302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.771701 | | 2 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.415520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1356485594 3.6911850684 2 0.2388431784 6.4992534924 3 0.4155197453 11.3068674351 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.288592010361828 @@ 3 2 -7.185397391435446 @@ 3 3 -7.008720824540326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.827867 | | 3 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.432696 | | 3 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6115 % Double Excitation Contribution : 18.3885 % ||T1||/||T2|| : 2.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.900225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.180678 Printed all double excitations greater than 0.085764 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= 0.415520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135649 3.691185 2 0.238843 6.499253 3 0.415520 11.306867 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.008720824540326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.827867 | | 3 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.432696 | | 3 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6115 % Double Excitation Contribution : 18.3885 % ||T1||/||T2|| : 2.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.900225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.180678 Printed all double excitations greater than 0.085764 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= 0.238843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135649 3.691185 2 0.238843 6.499253 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.185397391435446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.827867 | | 3 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7229 % Double Excitation Contribution : 11.2771 % ||T1||/||T2|| : 2.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.432696 | | 3 1 | 2 1 | 2 | | 0.836323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188386 Printed all double excitations greater than 0.067163 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135649 3.691185 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.288592010361829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9412 % Double Excitation Contribution : 13.0588 % ||T1||/||T2|| : 2.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.827867 | | 3 1 | 2 1 | 2 | | -0.428910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.186485 Printed all double excitations greater than 0.072274 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.366532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1062272773 2.8905912572 2 0.2253404258 6.1318249042 3 0.3665322072 9.9738487165 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.318013292464303 @@ 3 2 -7.198900144010605 @@ 3 3 -7.057708362560086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.771701 | | 3 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595580 | | 3 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2628 % Double Excitation Contribution (+/-): 0.0000 % / 67.7372 % ||T1||/||T2|| : 0.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.244589 | | 3 1 | 2 1 | 2 | | -0.217663 | | 3 1 | 3 1 | 3 | | -0.464141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.113601 Printed all double excitations greater than 0.164605 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= 0.366532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106227 2.890591 2 0.225340 6.131825 3 0.366532 9.973849 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.057708362560086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.771701 | | 3 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595580 | | 3 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2628 % Double Excitation Contribution (+/-): 0.0000 % / 67.7372 % ||T1||/||T2|| : 0.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.244589 | | 3 1 | 2 1 | 2 | | -0.217663 | | 3 1 | 3 1 | 3 | | -0.464141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.113601 Printed all double excitations greater than 0.164605 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= 0.225340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106227 2.890591 2 0.225340 6.131825 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.198900144010605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.771701 | | 3 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution (+/-): 0.0000 % / 2.8464 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.595580 | | 3 1 | 2 1 | 2 | | 0.776151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106227 2.890591 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.318013292464303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.0000 % / 1.7309 % ||T1||/||T2|| : 7.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.771701 | | 3 1 | 2 1 | 2 | | -0.600519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026313 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.542009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3668977490 9.9837956129 2 0.4433950335 12.0653926125 3 0.5420088325 14.7488105859 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.057342820833341 @@ 4 2 -6.980845536330883 @@ 4 3 -6.882231737315247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3869 % Double Excitation Contribution : 38.6131 % ||T1||/||T2|| : 1.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.783498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.783498 Printed all double excitations greater than 0.124279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8583 % Double Excitation Contribution : 75.1417 % ||T1||/||T2|| : 0.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.498581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.498581 Printed all double excitations greater than 0.173369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.668211 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.200894 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.668211 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.200894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 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= 0.542009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366898 9.983796 2 0.443395 12.065393 3 0.542009 14.748811 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.882231737315247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3869 % Double Excitation Contribution : 38.6131 % ||T1||/||T2|| : 1.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.783498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.783498 Printed all double excitations greater than 0.124279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8583 % Double Excitation Contribution : 75.1417 % ||T1||/||T2|| : 0.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.498581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.498581 Printed all double excitations greater than 0.173369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.668211 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.200894 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.668211 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.200894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 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= 0.443395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366898 9.983796 2 0.443395 12.065393 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -6.980845536330883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3869 % Double Excitation Contribution : 38.6131 % ||T1||/||T2|| : 1.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.783498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.783498 Printed all double excitations greater than 0.124279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8583 % Double Excitation Contribution : 75.1417 % ||T1||/||T2|| : 0.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.498581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.498581 Printed all double excitations greater than 0.173369 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366898 9.983796 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.057342820833341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3869 % Double Excitation Contribution : 38.6131 % ||T1||/||T2|| : 1.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.783498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.783498 Printed all double excitations greater than 0.124279 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.546884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3878211431 10.5531501307 2 0.4018150945 10.9339449165 3 0.5468842019 14.8814761366 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.036419426661723 @@ 4 2 -7.022425475349226 @@ 4 3 -6.877356367886683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.0000 % / 2.7073 % ||T1||/||T2|| : 5.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.986371 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.440526 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 | +=============================================================================+ 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 : 14.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6177 % Double Excitation Contribution (+/-): 0.0000 % / 99.3823 % ||T1||/||T2|| : 0.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.078594 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.665207 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.665204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.078594 Printed all double excitations greater than 0.199381 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= 0.546884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387821 10.553150 2 0.401815 10.933945 3 0.546884 14.881476 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.877356367886683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.0000 % / 2.7073 % ||T1||/||T2|| : 5.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.986371 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.440526 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 | +=============================================================================+ 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 : 14.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6177 % Double Excitation Contribution (+/-): 0.0000 % / 99.3823 % ||T1||/||T2|| : 0.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.078594 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.665207 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.665204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.078594 Printed all double excitations greater than 0.199381 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= 0.401815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387821 10.553150 2 0.401815 10.933945 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.022425475349226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.0000 % / 2.7073 % ||T1||/||T2|| : 5.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.986371 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.440526 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 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= 0.387821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387821 10.553150 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 -7.036419426661723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.0000 % / 2.7073 % ||T1||/||T2|| : 5.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.986371 Printed all double excitations greater than 0.032908 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.3876810337 Total MP2 energy: -7.4122675829 Total CC2 energy: -7.4123787603 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0894150 | 2.43311 | 19624.331 | 97.32 | | ^1A1 | 2 | 0.2233758 | 6.07837 | 49025.326 | 97.18 | | ^1A1 | 3 | 0.2372928 | 6.45707 | 52079.745 | 95.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0633562 | 1.72401 | 13905.079 | 99.66 | | ^3A1 | 2 | 0.1945823 | 5.29485 | 42705.882 | 99.33 | | ^3A1 | 3 | 0.2334712 | 6.35307 | 51240.999 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1466344 | 3.99013 | 32182.538 | 95.81 | | ^1B1 | 2 | 0.2461637 | 6.69846 | 54026.694 | 96.33 | | ^1B1 | 3 | 0.4264741 | 11.60495 | 93600.243 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1065306 | 2.89885 | 23380.771 | 99.65 | | ^3B1 | 2 | 0.2317891 | 6.30730 | 50871.826 | 99.12 | | ^3B1 | 3 | 0.3807988 | 10.36206 | 83575.674 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1466344 | 3.99013 | 32182.538 | 95.81 | | ^1B2 | 2 | 0.2461637 | 6.69846 | 54026.694 | 96.33 | | ^1B2 | 3 | 0.4264741 | 11.60495 | 93600.243 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1065306 | 2.89885 | 23380.771 | 99.65 | | ^3B2 | 2 | 0.2317891 | 6.30730 | 50871.826 | 99.12 | | ^3B2 | 3 | 0.3807988 | 10.36206 | 83575.674 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4009275 | 10.90979 | 87993.419 | 94.74 | | ^1A2 | 2 | 0.6597587 | 17.95295 | 144800.295 | 0.45 | | ^1A2 | 3 | 0.7739954 | 21.06148 | 169872.343 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3955336 | 10.76302 | 86809.595 | 99.53 | | ^3A2 | 2 | 0.6584472 | 17.91726 | 144512.445 | 0.00 | | ^3A2 | 3 | 0.7739985 | 21.06157 | 169873.034 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3229637281 2 ^1A1 -7.1890029382 3 ^1A1 -7.1750859786 1 ^3A1 -7.3490225602 2 ^3A1 -7.2177964441 3 ^3A1 -7.1789075883 1 ^1B1 -7.2657443285 2 ^1B1 -7.1662150277 3 ^1B1 -6.9859046677 1 ^3B1 -7.3058481281 2 ^3B1 -7.1805896648 3 ^3B1 -7.0315799694 1 ^1B2 -7.2657443285 2 ^1B2 -7.1662150277 3 ^1B2 -6.9859046677 1 ^3B2 -7.3058481281 2 ^3B2 -7.1805896648 3 ^3B2 -7.0315799694 1 ^1A2 -7.0114512385 2 ^1A2 -6.7526200658 3 ^1A2 -6.6383834089 1 ^3A2 -7.0168451394 2 ^3A2 -6.7539316069 3 ^3A2 -6.6383802610 Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4123787603 Total CCSD energy: -7.4242405740 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0815057 | 2.21788 | 17888.437 | 89.88 | | ^1A1 | 2 | 0.2143086 | 5.83163 | 47035.298 | 90.37 | | ^1A1 | 3 | 0.2290280 | 6.23217 | 50265.837 | 88.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0654580 | 1.78120 | 14366.373 | 99.00 | | ^3A1 | 2 | 0.1896922 | 5.16179 | 41632.621 | 97.50 | | ^3A1 | 3 | 0.2270586 | 6.17858 | 49833.596 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1356486 | 3.69119 | 29771.418 | 86.94 | | ^1B1 | 2 | 0.2388432 | 6.49925 | 52420.019 | 88.72 | | ^1B1 | 3 | 0.4155198 | 11.30687 | 91196.044 | 81.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1062273 | 2.89059 | 23314.194 | 98.27 | | ^3B1 | 2 | 0.2253404 | 6.13182 | 49456.507 | 97.15 | | ^3B1 | 3 | 0.3665322 | 9.97385 | 80444.521 | 32.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1356486 | 3.69119 | 29771.418 | 86.94 | | ^1B2 | 2 | 0.2388432 | 6.49925 | 52420.019 | 88.72 | | ^1B2 | 3 | 0.4155198 | 11.30687 | 91196.044 | 81.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1062273 | 2.89059 | 23314.194 | 98.27 | | ^3B2 | 2 | 0.2253404 | 6.13182 | 49456.507 | 97.15 | | ^3B2 | 3 | 0.3665322 | 9.97385 | 80444.521 | 32.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3668978 | 9.98380 | 80524.749 | 61.39 | | ^1A2 | 2 | 0.4433950 | 12.06539 | 97313.961 | 24.86 | | ^1A2 | 3 | 0.5420088 | 14.74881 | 118957.189 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3878211 | 10.55315 | 85116.902 | 97.29 | | ^3A2 | 2 | 0.4018151 | 10.93395 | 88188.220 | 0.00 | | ^3A2 | 3 | 0.5468842 | 14.88148 | 120027.208 | 0.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3427348581 2 ^1A1 -7.2099319839 3 ^1A1 -7.1952125655 1 ^3A1 -7.3587825635 2 ^3A1 -7.2345483918 3 ^3A1 -7.1971820036 1 ^1B1 -7.2885920098 2 ^1B1 -7.1853973915 3 ^1B1 -7.0087208218 1 ^3B1 -7.3180132894 2 ^3B1 -7.1989001451 3 ^3B1 -7.0577083625 1 ^1B2 -7.2885920098 2 ^1B2 -7.1853973915 3 ^1B2 -7.0087208218 1 ^3B2 -7.3180132894 2 ^3B2 -7.1989001451 3 ^3B2 -7.0577083625 1 ^1A2 -7.0573428195 2 ^1A2 -6.9808455371 3 ^1A2 -6.8822317373 1 ^3A2 -7.0364194294 2 ^3A2 -7.0224254753 3 ^3A2 -6.8773563680 Total SCF energy: -7.3876810337 Total RSTAR energy: -7.4242405740 Total CC3 energy: -7.4242405698 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0815057 | 2.21788 | 17888.438 | 89.88 | | ^1A1 | 2 | 0.2143086 | 5.83163 | 47035.295 | 90.37 | | ^1A1 | 3 | 0.2290280 | 6.23217 | 50265.836 | 88.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0654580 | 1.78120 | 14366.370 | 99.00 | | ^3A1 | 2 | 0.1896922 | 5.16179 | 41632.624 | 97.50 | | ^3A1 | 3 | 0.2270586 | 6.17858 | 49833.595 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1356486 | 3.69119 | 29771.417 | 86.94 | | ^1B1 | 2 | 0.2388432 | 6.49925 | 52420.018 | 88.72 | | ^1B1 | 3 | 0.4155197 | 11.30687 | 91196.042 | 81.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1062273 | 2.89059 | 23314.192 | 98.27 | | ^3B1 | 2 | 0.2253404 | 6.13182 | 49456.506 | 97.15 | | ^3B1 | 3 | 0.3665322 | 9.97385 | 80444.520 | 32.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1356486 | 3.69119 | 29771.417 | 86.94 | | ^1B2 | 2 | 0.2388432 | 6.49925 | 52420.018 | 88.72 | | ^1B2 | 3 | 0.4155197 | 11.30687 | 91196.042 | 81.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1062273 | 2.89059 | 23314.192 | 98.27 | | ^3B2 | 2 | 0.2253404 | 6.13182 | 49456.506 | 97.15 | | ^3B2 | 3 | 0.3665322 | 9.97385 | 80444.520 | 32.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3668977 | 9.98380 | 80524.747 | 61.39 | | ^1A2 | 2 | 0.4433950 | 12.06539 | 97313.961 | 24.86 | | ^1A2 | 3 | 0.5420088 | 14.74881 | 118957.188 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3878211 | 10.55315 | 85116.902 | 97.29 | | ^3A2 | 2 | 0.4018151 | 10.93394 | 88188.219 | 0.00 | | ^3A2 | 3 | 0.5468842 | 14.88148 | 120027.208 | 0.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3427348470 2 ^1A1 -7.2099319965 3 ^1A1 -7.1952125657 1 ^3A1 -7.3587825716 2 ^3A1 -7.2345483776 3 ^3A1 -7.1971820002 1 ^1B1 -7.2885920104 2 ^1B1 -7.1853973914 3 ^1B1 -7.0087208245 1 ^3B1 -7.3180132925 2 ^3B1 -7.1989001440 3 ^3B1 -7.0577083626 1 ^1B2 -7.2885920104 2 ^1B2 -7.1853973914 3 ^1B2 -7.0087208245 1 ^3B2 -7.3180132925 2 ^3B2 -7.1989001440 3 ^3B2 -7.0577083626 1 ^1A2 -7.0573428208 2 ^1A2 -6.9808455363 3 ^1A2 -6.8822317373 1 ^3A2 -7.0364194267 2 ^3A2 -7.0224254753 3 ^3A2 -6.8773563679 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 123.798 17.020 Date and time (Linux) : Wed Oct 9 17:21:20 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 4 seconds Total wall time used in DALTON: 17.07 seconds Date and time (Linux) : Wed Oct 9 17:21:20 2019 Host name : nazare070.cluster