************************************************************************ *************** 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 17:26:05 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-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-pVTZ 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 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" 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 -0.40193274 Isotope 1 1 : 0.00000000 0.00000000 2.79806726 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.4019327428 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.526943 0.000000 1.000000 0.000000 IC 2.526943 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 199996.17 MHz ( 6.671154 cm-1) @ Nuclear repulsion energy : 0.937500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.59226903 4.04714392 13.49981901 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.07 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 -2.481805 -0.578702 -0.170973 -0.072521 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 17:26:05 2019 Host name : nazare066.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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.93320032504 7.32D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.964888 @ MULPOP Li 0.66; H -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98202421786 1.58D-01 -4.88D-02 2 0 0 0 Virial theorem: -V/T = 1.997673 @ MULPOP Li 0.47; H -0.47; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98582663234 2.40D-02 -3.80D-03 2 0 0 0 Virial theorem: -V/T = 2.003751 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98596368359 3.69D-03 -1.37D-04 2 0 0 0 Virial theorem: -V/T = 2.004241 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98596972418 8.45D-04 -6.04D-06 2 0 0 0 Virial theorem: -V/T = 2.004173 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98597017153 2.24D-04 -4.47D-07 2 0 0 0 Virial theorem: -V/T = 2.004157 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98597020239 3.07D-05 -3.09D-08 2 0 0 0 Virial theorem: -V/T = 2.004153 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98597020288 1.80D-06 -4.89D-10 2 0 0 0 Virial theorem: -V/T = 2.004152 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98597020288 2.83D-07 -9.88D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.985970202877 2.83D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.45434471 -0.29596828 -0.00286616 0.07326154 0.10230677 0.18575109 0.22697628 0.30620926 0.38062658 0.41031309 0.56249237 0.71807511 0.77501329 0.81677100 0.91600649 1.04658782 1.35955750 1.58739975 2.51811110 3.67605075 3.82165671 4.61626293 2 B1 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444 0.75066266 0.75313842 0.93920898 1.29746642 3.75600534 4.33933866 3 B2 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444 0.75066266 0.75313842 0.93920898 1.29746642 3.75600534 4.33933866 4 A2 0.22697628 0.71807511 0.77501329 3.67605075 E(LUMO) : -0.00286616 au (symmetry 1) - E(HOMO) : -0.29596828 au (symmetry 1) ------------------------------------------ gap : 0.29310212 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.193 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.985970202877 @ Nuclear repulsion: 0.937500000000 @ Electronic energy: -8.923470202877 @ Final gradient norm: 0.000000282685 Date and time (Linux) : Wed Oct 9 17:26:05 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9977 -0.0062 0.0244 -0.0010 -0.0728 -0.0431 0.0000 2 Li :s -0.0082 0.6183 -0.2523 0.2065 -1.0217 -0.6105 0.0000 3 Li :s -0.0019 -0.0791 0.3859 -0.0987 -1.2395 -0.6096 -0.0000 4 Li :s 0.0054 -0.2054 -0.9666 0.2814 3.0996 0.9228 -0.0000 5 Li :pz -0.0817 0.5739 0.3710 -0.1003 0.3598 0.2100 -0.0000 6 Li :pz 0.0391 -0.2137 -0.0634 -1.0975 0.3774 -1.3506 0.0000 7 Li :pz 0.0321 -0.2001 0.3414 1.4552 -0.2787 0.4422 0.0000 8 Li :dxx 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 0.1179 9 Li :dyy 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 -0.1179 10 Li :dzz -0.0042 0.0110 -0.0167 0.0344 0.0972 -0.0394 -0.0000 11 Li :dxx -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 -0.5797 12 Li :dyy -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 0.5797 13 Li :dzz -0.0002 -0.0021 0.0207 -0.0856 -0.3501 0.3268 -0.0000 14 Li :fxxz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 0.0238 15 Li :fyyz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 -0.0238 16 Li :fzzz 0.0005 0.0005 0.0016 0.0382 -0.0000 0.0447 -0.0000 17 H :s -0.0036 0.6992 0.1188 -0.2113 -0.1019 0.3272 -0.0000 18 H :s 0.0170 -0.0664 -0.0057 0.0370 0.0980 -0.2720 0.0000 19 H :s 0.0052 0.0583 0.0365 0.0225 -0.2014 0.4481 0.0000 21 H :pz -0.0069 -0.0100 -0.0008 0.0312 0.0385 -0.0252 -0.0000 24 H :dzz -0.0002 0.0012 0.0001 -0.0028 -0.0064 0.0156 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0125 0.1280 -0.1169 0.0554 0.0000 2 Li :s 0.2584 0.0209 0.4273 -0.2200 0.0000 3 Li :s 1.6920 1.9081 0.6735 1.0045 0.0000 4 Li :s 0.1942 -1.2548 1.5255 0.0379 -0.0000 5 Li :pz -1.5755 2.7065 2.0107 -0.5929 -0.0000 6 Li :pz 4.8143 -0.3920 -0.8328 1.6851 -0.0000 7 Li :pz -0.2312 -0.8757 -0.4791 0.1260 0.0000 8 Li :dxx 0.0824 -0.1176 0.1980 -0.3011 0.6225 9 Li :dyy 0.0824 -0.1176 0.1980 -0.3011 -0.6225 10 Li :dzz -0.1049 -0.3368 0.2420 0.3999 -0.0000 11 Li :dxx -0.3979 0.2158 -0.6692 0.2412 -0.4024 12 Li :dyy -0.3979 0.2158 -0.6692 0.2412 0.4024 13 Li :dzz 1.2011 1.4697 -0.0853 0.1575 0.0000 14 Li :fxxz -0.1056 0.1303 0.0956 -0.0430 -0.2631 15 Li :fyyz -0.1056 0.1303 0.0956 -0.0430 0.2631 16 Li :fzzz -0.0894 0.1273 0.1315 -0.0047 -0.0000 17 H :s -0.3825 -0.3400 -0.1686 -0.0215 -0.0000 18 H :s 0.4975 0.5143 0.5101 1.4178 0.0000 19 H :s -3.8950 -3.5489 -2.5055 -2.8897 0.0000 20 H :pz -0.0020 -0.0081 -0.0271 -0.0258 0.0000 21 H :pz 0.0044 -0.0204 0.1176 0.2243 -0.0000 22 H :dxx -0.0158 -0.0234 -0.0276 -0.0579 0.0020 23 H :dyy -0.0158 -0.0234 -0.0276 -0.0579 -0.0020 24 H :dzz -0.0164 -0.0126 -0.0244 -0.0679 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3653 0.3548 0.3509 -3.6633 -0.2676 0.0000 0.1399 2 Li :px -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536 3 Li :px 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319 4 Li :dxz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296 5 Li :dxz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306 6 Li :fxxx 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131 7 Li :fxyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131 8 Li :fxzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727 9 H :px 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009 10 H :px 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148 11 H :dxz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302 Orbital 8 9 10 1 Li :px -5.8799 -0.2543 -0.4288 2 Li :px 1.5923 0.1950 0.3213 3 Li :px 2.6804 0.0842 0.1359 4 Li :dxz -0.0005 -0.6766 -0.2927 5 Li :dxz 0.0122 -0.0855 0.1537 6 Li :fxxx 0.4330 0.0566 0.0149 7 Li :fxyy 0.4330 0.0566 0.0149 8 Li :fxzz 0.4338 -0.5770 -0.1070 9 H :px 0.0017 -0.1258 0.3603 10 H :px -0.0066 1.5596 -0.0156 11 H :dxz 0.0080 -0.0013 -0.9822 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3653 0.3548 0.3509 -3.6633 -0.2676 -0.0000 0.1399 2 Li :py -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536 3 Li :py 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319 4 Li :dyz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296 5 Li :dyz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306 6 Li :fxxy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131 7 Li :fyyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131 8 Li :fyzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727 9 H :py 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009 10 H :py 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148 11 H :dyz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302 Orbital 8 9 10 1 Li :py -5.8799 -0.2543 -0.4288 2 Li :py 1.5923 0.1950 0.3213 3 Li :py 2.6804 0.0842 0.1359 4 Li :dyz -0.0005 -0.6766 -0.2927 5 Li :dyz 0.0122 -0.0855 0.1537 6 Li :fxxy 0.4330 0.0566 0.0149 7 Li :fyyy 0.4330 0.0566 0.0149 8 Li :fyzz 0.4338 -0.5770 -0.1070 9 H :py 0.0017 -0.1258 0.3603 10 H :py -0.0066 1.5596 -0.0156 11 H :dyz 0.0080 -0.0013 -0.9822 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2357 -1.2450 -0.7574 -0.0640 2 Li :dxy 1.1594 0.8048 0.4332 0.0011 3 Li :fxyz -0.0475 0.5261 -0.8498 -0.1392 4 H :dxy 0.0006 -0.0041 0.0029 1.0121 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:26:05 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4543 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 : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0134222321427799 Iter. 1: Coupled cluster CC2 energy : -8.0134183805722863 Iter. 2: Coupled cluster CC2 energy : -8.0135358777100993 Iter. 3: Coupled cluster CC2 energy : -8.0135435417943750 Iter. 4: Coupled cluster CC2 energy : -8.0135415047113998 Iter. 5: Coupled cluster CC2 energy : -8.0135423022043764 Iter. 6: Coupled cluster CC2 energy : -8.0135424035853422 Iter. 7: Coupled cluster CC2 energy : -8.0135423779520121 Iter. 8: Coupled cluster CC2 energy : -8.0135423785160373 CC2 energy converged to within 0.10D-07 is -8.013542378516 Final 2-norm of the CC vector function: 1.96964538D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9859702029 Total MP2 energy: -8.0134222321 Total CC2 energy: -8.0135423785 +--------------------------------------------+ ! 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: 417 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 0.1372286994 3.7341828649 2 0.2363052372 6.4301925996 3 0.2524946078 6.8707277848 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876313679082969 @@ 1 2 -7.777237141342309 @@ 1 3 -7.761047770680737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6446 % Double Excitation Contribution : 4.3554 % ||T1||/||T2|| : 4.6862 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 | | 0.917292 | | 1 1 | 2 1 | 2 | | -0.206543 | | 1 1 | 3 1 | 3 | | 0.246303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097410 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115518 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079187 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.043286 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4043 % Double Excitation Contribution : 3.5957 % ||T1||/||T2|| : 5.1779 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 | | 0.841084 | | 1 1 | 3 1 | 3 | | 0.495996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056968 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.088840 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081455 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050828 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.043203 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059783 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.039091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6532 % Double Excitation Contribution : 4.3468 % ||T1||/||T2|| : 4.6910 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 | | -0.327937 | | 1 1 | 2 1 | 2 | | -0.439735 | | 1 1 | 3 1 | 3 | | 0.793650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.103137 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.051346 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078772 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.047032 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068918 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.044233 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.070091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041698 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1172397976 3.1902571765 2 0.2103140857 5.7229373908 3 0.2480869575 6.7507895174 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896302580940615 @@ 1 2 -7.803228292813460 @@ 1 3 -7.765455421040034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4823 % Double Excitation Contribution (+/-): 0.0000 % / 0.5177 % ||T1||/||T2|| : 13.8619 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 | | 0.867536 | | 1 1 | 2 1 | 2 | | -0.362132 | | 1 1 | 4 1 | 4 | | 0.245853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029744 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014910 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031728 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.018400 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3043 % Double Excitation Contribution (+/-): 0.0000 % / 0.6957 % ||T1||/||T2|| : 11.9470 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 | | 0.289997 | | 1 1 | 2 1 | 2 | | 0.754724 | | 1 1 | 3 1 | 3 | | 0.501865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048975 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.022632 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021521 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.016809 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.016869 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029631 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.019290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0246 % Double Excitation Contribution (+/-): 0.0000 % / 0.9754 % ||T1||/||T2|| : 10.0760 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 | | -0.381963 | | 1 1 | 2 1 | 2 | | -0.265799 | | 1 1 | 3 1 | 3 | | 0.744787 | | 1 1 | 4 1 | 4 | | 0.415576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045036 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026750 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032931 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041149 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032811 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1731394233 4.7113633695 2 0.2578690433 7.0169736122 3 0.3369959595 9.1701265298 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.840402955209917 @@ 2 2 -7.755673335248493 @@ 2 3 -7.676546419064803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0534 % Double Excitation Contribution : 4.9466 % ||T1||/||T2|| : 4.3836 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 | | 0.845334 | | 2 1 | 2 1 | 2 | | 0.459933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093836 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080777 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073986 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.054417 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.045970 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3746 % Double Excitation Contribution : 4.6254 % ||T1||/||T2|| : 4.5409 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 | | -0.480086 | | 2 1 | 2 1 | 2 | | 0.828011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050358 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065204 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.084428 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.088018 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079671 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195320 Printed all double excitations greater than 0.043013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0036 % Double Excitation Contribution : 3.9964 % ||T1||/||T2|| : 4.9013 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 | | 0.966096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.040349 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.070313 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086226 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.073049 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.060717 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.078914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039982 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1582255643 4.3055366222 2 0.2518491549 6.8531641173 3 0.3124017434 8.5008838685 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855316814210140 @@ 2 2 -7.761693223601517 @@ 2 3 -7.701140635081021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3663 % Double Excitation Contribution (+/-): 0.0000 % / 0.6337 % ||T1||/||T2|| : 12.5224 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 | | 0.788599 | | 2 1 | 2 1 | 2 | | 0.526307 | | 2 1 | 3 1 | 3 | | 0.276908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030341 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035817 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027149 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.018441 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.031502 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016307 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9784 % Double Excitation Contribution (+/-): 0.0000 % / 1.0216 % ||T1||/||T2|| : 9.8432 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 | | -0.594042 | | 2 1 | 2 1 | 2 | | 0.741885 | | 2 1 | 3 1 | 3 | | 0.223593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033580 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039638 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027384 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028354 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.032638 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.036364 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026077 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2284 % Double Excitation Contribution (+/-): 0.0000 % / 0.7716 % ||T1||/||T2|| : 11.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.339570 | | 2 1 | 3 1 | 3 | | 0.919270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017994 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022237 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020137 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018268 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.037240 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.037695 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029340 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017569 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1731394233 4.7113633695 2 0.2578690433 7.0169736122 3 0.3369959595 9.1701265298 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.840402955209916 @@ 3 2 -7.755673335248492 @@ 3 3 -7.676546419064803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0534 % Double Excitation Contribution : 4.9466 % ||T1||/||T2|| : 4.3836 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 | | 0.845334 | | 3 1 | 2 1 | 2 | | 0.459933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093836 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080777 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073986 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.054417 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.045970 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3746 % Double Excitation Contribution : 4.6254 % ||T1||/||T2|| : 4.5409 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 | | -0.480086 | | 3 1 | 2 1 | 2 | | 0.828011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050358 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065204 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.084428 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.088018 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079671 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195320 Printed all double excitations greater than 0.043013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0036 % Double Excitation Contribution : 3.9964 % ||T1||/||T2|| : 4.9013 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 | | 0.966096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.040349 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.070313 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086226 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.073049 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.060717 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.078914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039982 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1582255643 4.3055366222 2 0.2518491549 6.8531641173 3 0.3124017434 8.5008838685 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855316814210140 @@ 3 2 -7.761693223601516 @@ 3 3 -7.701140635081023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3663 % Double Excitation Contribution (+/-): 0.0000 % / 0.6337 % ||T1||/||T2|| : 12.5224 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 | | 0.788599 | | 3 1 | 2 1 | 2 | | 0.526307 | | 3 1 | 3 1 | 3 | | 0.276908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030341 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035817 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027149 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.018441 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.031502 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016307 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9784 % Double Excitation Contribution (+/-): 0.0000 % / 1.0216 % ||T1||/||T2|| : 9.8432 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 | | -0.594042 | | 3 1 | 2 1 | 2 | | 0.741885 | | 3 1 | 3 1 | 3 | | 0.223593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033580 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039638 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027384 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028354 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.032638 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.036364 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026077 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2284 % Double Excitation Contribution (+/-): 0.0000 % / 0.7716 % ||T1||/||T2|| : 11.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.339570 | | 3 1 | 3 1 | 3 | | 0.919270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017994 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022237 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020137 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018268 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.037240 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.037695 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029340 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017569 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 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 0.3317579261 9.0275923908 2 0.6593778670 17.9425844788 3 0.7448004224 20.2670504548 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.681784452453498 @@ 4 2 -7.354164511503263 @@ 4 3 -7.268741956075877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2102 % Double Excitation Contribution : 4.7898 % ||T1||/||T2|| : 4.4585 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 | | 0.972958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.096702 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.100608 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.093373 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.046551 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.081203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0838 % Double Excitation Contribution : 99.9162 % ||T1||/||T2|| : 0.0290 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 | | 0.028745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005790 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9303 % Double Excitation Contribution : 96.0697 % ||T1||/||T2|| : 0.2023 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 | | 0.049865 | | 4 1 | 2 1 | 2 | | 0.146031 | | 4 1 | 3 1 | 3 | | 0.124462 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.691525 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.691534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.039650 Printed all double excitations greater than 0.196030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3326882041 9.0529065441 2 0.6590824937 17.9345469621 3 0.7452982641 20.2805974155 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.680854174408482 @@ 4 2 -7.354459884818411 @@ 4 3 -7.268244114412199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1608 % Double Excitation Contribution (+/-): 0.0000 % / 0.8392 % ||T1||/||T2|| : 10.8700 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 | | 0.992281 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.041211 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.045690 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037950 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.023769 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.040958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9345 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 : 20.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3511 % Double Excitation Contribution (+/-): 0.0000 % / 97.6489 % ||T1||/||T2|| : 0.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.125376 | | 4 1 | 3 1 | 3 | | 0.088175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.698691 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.698669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.030666 Printed all double excitations greater than 0.197635 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0135423785160373 Iter. 1: Coupled cluster CCSD energy : -8.0189859264800241 Iter. 2: Coupled cluster CCSD energy : -8.0217648829148693 Iter. 3: Coupled cluster CCSD energy : -8.0218645766903727 Iter. 4: Coupled cluster CCSD energy : -8.0219254857877136 Iter. 5: Coupled cluster CCSD energy : -8.0219289553346425 Iter. 6: Coupled cluster CCSD energy : -8.0219286277209392 Iter. 7: Coupled cluster CCSD energy : -8.0219298747233854 Iter. 8: Coupled cluster CCSD energy : -8.0219307036871275 Iter. 9: Coupled cluster CCSD energy : -8.0219305807721053 Iter. 10: Coupled cluster CCSD energy : -8.0219305343919451 Iter. 11: Coupled cluster CCSD energy : -8.0219305281622439 CCSD energy converged to within 0.10D-07 is -8.021930528162 Final 2-norm of the CC vector function: 7.44720410D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0135423785 Total CCSD energy: -8.0219305282 +--------------------------------------------+ ! 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: 417 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 0.1282427058 3.4896615392 2 0.2282473833 6.2109272416 3 0.2463699179 6.7040664939 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893687822378935 @@ 1 2 -7.793683144872286 @@ 1 3 -7.775560610258614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | | 0.885249 | | 1 1 | 2 1 | 2 | | -0.213508 | | 1 1 | 3 1 | 3 | | 0.242078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4616 % Double Excitation Contribution : 8.5384 % ||T1||/||T2|| : 3.2729 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 | | 0.807874 | | 1 1 | 3 1 | 3 | | 0.498922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3325 % Double Excitation Contribution : 8.6675 % ||T1||/||T2|| : 3.2461 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 | | -0.338141 | | 1 1 | 2 1 | 2 | | -0.439580 | | 1 1 | 3 1 | 3 | | 0.760744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1142612092 3.1092056626 2 0.2071741544 5.6374955134 3 0.2427343248 6.6051369742 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907669319007795 @@ 1 2 -7.814756373775203 @@ 1 3 -7.779196203321775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6516 % Double Excitation Contribution (+/-): 0.0000 % / 1.3484 % ||T1||/||T2|| : 8.5535 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 | | 0.875318 | | 1 1 | 2 1 | 2 | | -0.340916 | | 1 1 | 4 1 | 4 | | 0.225868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3553 % Double Excitation Contribution (+/-): 0.0000 % / 1.6447 % ||T1||/||T2|| : 7.7331 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 | | 0.230275 | | 1 1 | 2 1 | 2 | | 0.766906 | | 1 1 | 3 1 | 3 | | 0.508430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7980 % Double Excitation Contribution (+/-): 0.0000 % / 2.2020 % ||T1||/||T2|| : 6.6643 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 | | -0.381963 | | 1 1 | 2 1 | 2 | | -0.306901 | | 1 1 | 3 1 | 3 | | 0.748042 | | 1 1 | 4 1 | 4 | | 0.375150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1643821214 4.4730650630 2 0.2509088126 6.8275761019 3 0.3278626198 8.9215957162 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857548406750459 @@ 2 2 -7.771021715540816 @@ 2 3 -7.694067908335207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 2 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 2 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5584 % Double Excitation Contribution : 9.4416 % ||T1||/||T2|| : 3.0970 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 | | 0.934398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1521233341 4.1394864922 2 0.2460768261 6.6960910608 3 0.3062410626 8.3332432151 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869807194035535 @@ 2 2 -7.775853702038710 @@ 2 3 -7.715689465568187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 2 1 | 2 1 | 2 | | 0.526459 | | 2 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 2 1 | 2 1 | 2 | | 0.743803 | | 2 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.0000 % / 2.0434 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.304546 | | 2 1 | 3 1 | 3 | | 0.925259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1643821214 4.4730650630 2 0.2509088126 6.8275761019 3 0.3278626198 8.9215957162 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857548406750457 @@ 3 2 -7.771021715540816 @@ 3 3 -7.694067908335207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 3 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 3 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5584 % Double Excitation Contribution : 9.4416 % ||T1||/||T2|| : 3.0970 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 | | 0.934398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1521233341 4.1394864922 2 0.2460768261 6.6960910608 3 0.3062410626 8.3332432151 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869807194035535 @@ 3 2 -7.775853702038710 @@ 3 3 -7.715689465568188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 3 1 | 2 1 | 2 | | 0.526459 | | 3 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 3 1 | 2 1 | 2 | | 0.743803 | | 3 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.0000 % / 2.0434 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.304546 | | 3 1 | 3 1 | 3 | | 0.925259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3237623593 8.8100219513 2 0.5601855673 15.2434247018 3 0.6780143295 18.4497084201 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.698168168873294 @@ 4 2 -7.461744960821610 @@ 4 3 -7.343916198653377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2493 % Double Excitation Contribution : 9.7507 % ||T1||/||T2|| : 3.0423 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 | | 0.946974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0163 % Double Excitation Contribution : 98.9837 % ||T1||/||T2|| : 0.1013 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 | | -0.022416 | | 4 1 | 3 1 | 3 | | -0.097851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.020163 Printed all double excitations greater than 0.198981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6677 % Double Excitation Contribution : 97.3323 % ||T1||/||T2|| : 0.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.048114 | | 4 1 | 3 1 | 3 | | -0.155181 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8824 Printed all single excitations greater than 0.032666 Printed all double excitations greater than 0.197314 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3236474678 8.8068955959 2 0.5534667782 15.0605971499 3 0.6591038800 17.9351289132 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.698283060324368 @@ 4 2 -7.468463749931982 @@ 4 3 -7.362826648151848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6314 % Double Excitation Contribution (+/-): 0.0000 % / 2.3686 % ||T1||/||T2|| : 6.4202 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 | | 0.984612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0606 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 | -0.428761 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 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 : 17.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4871 % Double Excitation Contribution (+/-): 0.0000 % / 99.5129 % ||T1||/||T2|| : 0.0700 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 | | -0.014099 | | 4 1 | 2 1 | 2 | | 0.048580 | | 4 1 | 3 1 | 3 | | 0.048078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.013959 Printed all double excitations greater than 0.199512 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0219305281622439 Iter. 1: Coupled cluster CC3 energy : -8.0219305365386990 CC3 energy converged to within 0.10D-07 is -8.021930536539 Final 2-norm of the CC vector function: 2.73202334D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0219305282 Total CC3 energy: -8.0219305365 +--------------------------------------------+ ! 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: 417 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= 0.246370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1282427254 3.4896620735 2 0.2282473835 6.2109272481 3 0.2463699231 6.7040666345 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893687811120648 @@ 1 2 -7.793683153009419 @@ 1 3 -7.775560613467319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | | 0.885249 | | 1 1 | 2 1 | 2 | | -0.213508 | | 1 1 | 3 1 | 3 | | 0.242078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4616 % Double Excitation Contribution : 8.5384 % ||T1||/||T2|| : 3.2729 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 | | 0.807874 | | 1 1 | 3 1 | 3 | | 0.498923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3325 % Double Excitation Contribution : 8.6675 % ||T1||/||T2|| : 3.2461 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 | | -0.338141 | | 1 1 | 2 1 | 2 | | -0.439580 | | 1 1 | 3 1 | 3 | | 0.760744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 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= 0.246370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128243 3.489662 2 0.228247 6.210927 3 0.246370 6.704067 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 -7.775560613467318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | | 0.885249 | | 1 1 | 2 1 | 2 | | -0.213508 | | 1 1 | 3 1 | 3 | | 0.242078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4616 % Double Excitation Contribution : 8.5384 % ||T1||/||T2|| : 3.2729 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 | | 0.807874 | | 1 1 | 3 1 | 3 | | 0.498923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3325 % Double Excitation Contribution : 8.6675 % ||T1||/||T2|| : 3.2461 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 | | -0.338141 | | 1 1 | 2 1 | 2 | | -0.439580 | | 1 1 | 3 1 | 3 | | 0.760744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 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= 0.228247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128243 3.489662 2 0.228247 6.210927 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 -7.793683153009419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | | 0.885249 | | 1 1 | 2 1 | 2 | | -0.213508 | | 1 1 | 3 1 | 3 | | 0.242078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4616 % Double Excitation Contribution : 8.5384 % ||T1||/||T2|| : 3.2729 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 | | 0.807874 | | 1 1 | 3 1 | 3 | | 0.498923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128243 3.489662 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 -7.893687811120648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | | 0.885249 | | 1 1 | 2 1 | 2 | | -0.213508 | | 1 1 | 3 1 | 3 | | 0.242078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.242734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1142612034 3.1092055060 2 0.2071741706 5.6374959548 3 0.2427343328 6.6051371900 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907669333138601 @@ 1 2 -7.814756365931972 @@ 1 3 -7.779196203767198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6516 % Double Excitation Contribution (+/-): 0.0000 % / 1.3484 % ||T1||/||T2|| : 8.5535 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 | | 0.875318 | | 1 1 | 2 1 | 2 | | -0.340916 | | 1 1 | 4 1 | 4 | | 0.225868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3553 % Double Excitation Contribution (+/-): 0.0000 % / 1.6447 % ||T1||/||T2|| : 7.7331 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 | | 0.230275 | | 1 1 | 2 1 | 2 | | 0.766906 | | 1 1 | 3 1 | 3 | | 0.508430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7980 % Double Excitation Contribution (+/-): 0.0000 % / 2.2020 % ||T1||/||T2|| : 6.6643 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 | | -0.381963 | | 1 1 | 2 1 | 2 | | -0.306901 | | 1 1 | 3 1 | 3 | | 0.748042 | | 1 1 | 4 1 | 4 | | 0.375150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 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= 0.242734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114261 3.109206 2 0.207174 5.637496 3 0.242734 6.605137 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 -7.779196203767197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6516 % Double Excitation Contribution (+/-): 0.0000 % / 1.3484 % ||T1||/||T2|| : 8.5535 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 | | 0.875318 | | 1 1 | 2 1 | 2 | | -0.340916 | | 1 1 | 4 1 | 4 | | 0.225868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3553 % Double Excitation Contribution (+/-): 0.0000 % / 1.6447 % ||T1||/||T2|| : 7.7331 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 | | 0.230275 | | 1 1 | 2 1 | 2 | | 0.766906 | | 1 1 | 3 1 | 3 | | 0.508430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7980 % Double Excitation Contribution (+/-): 0.0000 % / 2.2020 % ||T1||/||T2|| : 6.6643 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 | | -0.381963 | | 1 1 | 2 1 | 2 | | -0.306901 | | 1 1 | 3 1 | 3 | | 0.748042 | | 1 1 | 4 1 | 4 | | 0.375150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 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= 0.207174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114261 3.109206 2 0.207174 5.637496 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 -7.814756365931972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6516 % Double Excitation Contribution (+/-): 0.0000 % / 1.3484 % ||T1||/||T2|| : 8.5535 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 | | 0.875318 | | 1 1 | 2 1 | 2 | | -0.340916 | | 1 1 | 4 1 | 4 | | 0.225868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3553 % Double Excitation Contribution (+/-): 0.0000 % / 1.6447 % ||T1||/||T2|| : 7.7331 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 | | 0.230275 | | 1 1 | 2 1 | 2 | | 0.766906 | | 1 1 | 3 1 | 3 | | 0.508430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025649 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114261 3.109206 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 -7.907669333138601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6516 % Double Excitation Contribution (+/-): 0.0000 % / 1.3484 % ||T1||/||T2|| : 8.5535 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 | | 0.875318 | | 1 1 | 2 1 | 2 | | -0.340916 | | 1 1 | 4 1 | 4 | | 0.225868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.327863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1643821262 4.4730651932 2 0.2509088172 6.8275762260 3 0.3278626234 8.9215958138 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857548410339798 @@ 2 2 -7.771021719358018 @@ 2 3 -7.694067913123915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 2 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 2 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5584 % Double Excitation Contribution : 9.4416 % ||T1||/||T2|| : 3.0970 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 | | 0.934398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 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= 0.327863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164382 4.473065 2 0.250909 6.827576 3 0.327863 8.921596 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 -7.694067913123916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 2 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 2 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5584 % Double Excitation Contribution : 9.4416 % ||T1||/||T2|| : 3.0970 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 | | 0.934398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 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= 0.250909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164382 4.473065 2 0.250909 6.827576 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 -7.771021719358018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 2 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 2 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164382 4.473065 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 -7.857548410339798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 2 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.306241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1521233424 4.1394867177 2 0.2460768343 6.6960912820 3 0.3062410733 8.3332435058 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869807194124959 @@ 2 2 -7.775853702287570 @@ 2 3 -7.715689463262391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 2 1 | 2 1 | 2 | | 0.526459 | | 2 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 2 1 | 2 1 | 2 | | 0.743803 | | 2 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.0000 % / 2.0434 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.304546 | | 2 1 | 3 1 | 3 | | 0.925259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 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= 0.306241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152123 4.139487 2 0.246077 6.696091 3 0.306241 8.333244 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 -7.715689463262390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 2 1 | 2 1 | 2 | | 0.526459 | | 2 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 2 1 | 2 1 | 2 | | 0.743803 | | 2 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.0000 % / 2.0434 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.304546 | | 2 1 | 3 1 | 3 | | 0.925259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 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= 0.246077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152123 4.139487 2 0.246077 6.696091 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 -7.775853702287570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 2 1 | 2 1 | 2 | | 0.526459 | | 2 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 2 1 | 2 1 | 2 | | 0.743803 | | 2 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152123 4.139487 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 -7.869807194124959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 2 1 | 2 1 | 2 | | 0.526459 | | 2 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.327863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1643821262 4.4730651932 2 0.2509088172 6.8275762260 3 0.3278626234 8.9215958138 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857548410339797 @@ 3 2 -7.771021719358020 @@ 3 3 -7.694067913123916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 3 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 3 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5584 % Double Excitation Contribution : 9.4416 % ||T1||/||T2|| : 3.0970 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 | | 0.934398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 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= 0.327863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164382 4.473065 2 0.250909 6.827576 3 0.327863 8.921596 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 -7.694067913123916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 3 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 3 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5584 % Double Excitation Contribution : 9.4416 % ||T1||/||T2|| : 3.0970 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 | | 0.934398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 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= 0.250909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164382 4.473065 2 0.250909 6.827576 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 -7.771021719358020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 3 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6124 % Double Excitation Contribution : 9.3876 % ||T1||/||T2|| : 3.1068 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 | | -0.492554 | | 3 1 | 2 1 | 2 | | 0.790736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164382 4.473065 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 -7.857548410339798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7521 % Double Excitation Contribution : 10.2479 % ||T1||/||T2|| : 2.9594 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 | | 0.810007 | | 3 1 | 2 1 | 2 | | 0.462509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064025 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.306241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1521233424 4.1394867177 2 0.2460768343 6.6960912820 3 0.3062410733 8.3332435058 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869807194124959 @@ 3 2 -7.775853702287572 @@ 3 3 -7.715689463262391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 3 1 | 2 1 | 2 | | 0.526459 | | 3 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 3 1 | 2 1 | 2 | | 0.743803 | | 3 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.0000 % / 2.0434 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.304546 | | 3 1 | 3 1 | 3 | | 0.925259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 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= 0.306241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152123 4.139487 2 0.246077 6.696091 3 0.306241 8.333244 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 -7.715689463262391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 3 1 | 2 1 | 2 | | 0.526459 | | 3 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 3 1 | 2 1 | 2 | | 0.743803 | | 3 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.0000 % / 2.0434 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.304546 | | 3 1 | 3 1 | 3 | | 0.925259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 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= 0.246077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152123 4.139487 2 0.246077 6.696091 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 -7.775853702287572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 3 1 | 2 1 | 2 | | 0.526459 | | 3 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7375 % Double Excitation Contribution (+/-): 0.0000 % / 2.2625 % ||T1||/||T2|| : 6.5725 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 | | -0.587397 | | 3 1 | 2 1 | 2 | | 0.743803 | | 3 1 | 3 1 | 3 | | 0.203643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030084 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152123 4.139487 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 -7.869807194124959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0745 % Double Excitation Contribution (+/-): 0.0000 % / 1.9255 % ||T1||/||T2|| : 7.1368 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 | | 0.785571 | | 3 1 | 2 1 | 2 | | 0.526459 | | 3 1 | 3 1 | 3 | | 0.262868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.678014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237623638 8.8100220733 2 0.5601855757 15.2434249283 3 0.6780143377 18.4497086427 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.698168172767755 @@ 4 2 -7.461744960872378 @@ 4 3 -7.343916198850597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2493 % Double Excitation Contribution : 9.7507 % ||T1||/||T2|| : 3.0423 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 | | 0.946974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0163 % Double Excitation Contribution : 98.9837 % ||T1||/||T2|| : 0.1013 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 | | -0.022416 | | 4 1 | 3 1 | 3 | | -0.097851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.020163 Printed all double excitations greater than 0.198981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6677 % Double Excitation Contribution : 97.3323 % ||T1||/||T2|| : 0.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.048114 | | 4 1 | 3 1 | 3 | | -0.155181 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8824 Printed all single excitations greater than 0.032666 Printed all double excitations greater than 0.197314 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= 0.678014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323762 8.810022 2 0.560186 15.243425 3 0.678014 18.449709 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.343916198850597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2493 % Double Excitation Contribution : 9.7507 % ||T1||/||T2|| : 3.0423 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 | | 0.946974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0163 % Double Excitation Contribution : 98.9837 % ||T1||/||T2|| : 0.1013 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 | | -0.022416 | | 4 1 | 3 1 | 3 | | -0.097851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.020163 Printed all double excitations greater than 0.198981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6677 % Double Excitation Contribution : 97.3323 % ||T1||/||T2|| : 0.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.048114 | | 4 1 | 3 1 | 3 | | -0.155181 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8824 Printed all single excitations greater than 0.032666 Printed all double excitations greater than 0.197314 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= 0.560186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323762 8.810022 2 0.560186 15.243425 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.461744960872379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2493 % Double Excitation Contribution : 9.7507 % ||T1||/||T2|| : 3.0423 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 | | 0.946974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0163 % Double Excitation Contribution : 98.9837 % ||T1||/||T2|| : 0.1013 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 | | -0.022416 | | 4 1 | 3 1 | 3 | | -0.097851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.020163 Printed all double excitations greater than 0.198981 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323762 8.810022 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 -7.698168172767754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2493 % Double Excitation Contribution : 9.7507 % ||T1||/||T2|| : 3.0423 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 | | 0.946974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062452 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.659104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3236474772 8.8068958512 2 0.5534667866 15.0605973778 3 0.6591038884 17.9351291419 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.698283059319931 @@ 4 2 -7.468463749932008 @@ 4 3 -7.362826648124188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6314 % Double Excitation Contribution (+/-): 0.0000 % / 2.3686 % ||T1||/||T2|| : 6.4202 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 | | 0.984612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0606 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 | -0.428761 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 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 : 17.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4871 % Double Excitation Contribution (+/-): 0.0000 % / 99.5129 % ||T1||/||T2|| : 0.0700 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 | | -0.014099 | | 4 1 | 2 1 | 2 | | 0.048580 | | 4 1 | 3 1 | 3 | | 0.048078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.013959 Printed all double excitations greater than 0.199512 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= 0.659104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323647 8.806896 2 0.553467 15.060597 3 0.659104 17.935129 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.362826648124189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6314 % Double Excitation Contribution (+/-): 0.0000 % / 2.3686 % ||T1||/||T2|| : 6.4202 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 | | 0.984612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0606 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 | -0.428761 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 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 : 17.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4871 % Double Excitation Contribution (+/-): 0.0000 % / 99.5129 % ||T1||/||T2|| : 0.0700 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 | | -0.014099 | | 4 1 | 2 1 | 2 | | 0.048580 | | 4 1 | 3 1 | 3 | | 0.048078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.013959 Printed all double excitations greater than 0.199512 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= 0.553467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323647 8.806896 2 0.553467 15.060597 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 -7.468463749932008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6314 % Double Excitation Contribution (+/-): 0.0000 % / 2.3686 % ||T1||/||T2|| : 6.4202 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 | | 0.984612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0606 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 | -0.428761 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 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= 0.323647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323647 8.806896 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 -7.698283059319931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6314 % Double Excitation Contribution (+/-): 0.0000 % / 2.3686 % ||T1||/||T2|| : 6.4202 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 | | 0.984612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030781 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9859702029 Total MP2 energy: -8.0134222321 Total CC2 energy: -8.0135423785 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1372287 | 3.73418 | 30118.218 | 95.64 | | ^1A1 | 2 | 0.2363052 | 6.43019 | 51863.004 | 96.40 | | ^1A1 | 3 | 0.2524946 | 6.87073 | 55416.160 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1172398 | 3.19026 | 25731.161 | 99.48 | | ^3A1 | 2 | 0.2103141 | 5.72294 | 46158.606 | 99.30 | | ^3A1 | 3 | 0.2480870 | 6.75079 | 54448.793 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1731394 | 4.71136 | 37999.711 | 95.05 | | ^1B1 | 2 | 0.2578690 | 7.01697 | 56595.713 | 95.37 | | ^1B1 | 3 | 0.3369960 | 9.17013 | 73962.063 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1582256 | 4.30554 | 34726.497 | 99.37 | | ^3B1 | 2 | 0.2518492 | 6.85316 | 55274.500 | 98.98 | | ^3B1 | 3 | 0.3124017 | 8.50088 | 68564.257 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1731394 | 4.71136 | 37999.711 | 95.05 | | ^1B2 | 2 | 0.2578690 | 7.01697 | 56595.713 | 95.37 | | ^1B2 | 3 | 0.3369960 | 9.17013 | 73962.063 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1582256 | 4.30554 | 34726.497 | 99.37 | | ^3B2 | 2 | 0.2518492 | 6.85316 | 55274.500 | 98.98 | | ^3B2 | 3 | 0.3124017 | 8.50088 | 68564.257 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3317579 | 9.02759 | 72812.448 | 95.21 | | ^1A2 | 2 | 0.6593779 | 17.94258 | 144716.713 | 0.08 | | ^1A2 | 3 | 0.7448004 | 20.26705 | 163464.797 | 3.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3326882 | 9.05291 | 73016.620 | 99.16 | | ^3A2 | 2 | 0.6590825 | 17.93455 | 144651.886 | 0.00 | | ^3A2 | 3 | 0.7452983 | 20.28060 | 163574.060 | 2.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8763136791 2 ^1A1 -7.7772371413 3 ^1A1 -7.7610477707 1 ^3A1 -7.8963025809 2 ^3A1 -7.8032282928 3 ^3A1 -7.7654554210 1 ^1B1 -7.8404029552 2 ^1B1 -7.7556733352 3 ^1B1 -7.6765464191 1 ^3B1 -7.8553168142 2 ^3B1 -7.7616932236 3 ^3B1 -7.7011406351 1 ^1B2 -7.8404029552 2 ^1B2 -7.7556733352 3 ^1B2 -7.6765464191 1 ^3B2 -7.8553168142 2 ^3B2 -7.7616932236 3 ^3B2 -7.7011406351 1 ^1A2 -7.6817844525 2 ^1A2 -7.3541645115 3 ^1A2 -7.2687419561 1 ^3A2 -7.6808541744 2 ^3A2 -7.3544598848 3 ^3A2 -7.2682441144 Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0135423785 Total CCSD energy: -8.0219305282 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1282427 | 3.48966 | 28146.020 | 90.09 | | ^1A1 | 2 | 0.2282474 | 6.21093 | 50094.510 | 91.46 | | ^1A1 | 3 | 0.2463699 | 6.70407 | 54071.946 | 91.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1142612 | 3.10921 | 25077.437 | 98.65 | | ^3A1 | 2 | 0.2071742 | 5.63750 | 45469.471 | 98.36 | | ^3A1 | 3 | 0.2427343 | 6.60514 | 53274.026 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1643821 | 4.47307 | 36077.705 | 89.75 | | ^1B1 | 2 | 0.2509088 | 6.82758 | 55068.119 | 90.61 | | ^1B1 | 3 | 0.3278626 | 8.92160 | 71957.527 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1521233 | 4.13949 | 33387.212 | 98.07 | | ^3B1 | 2 | 0.2460768 | 6.69609 | 54007.620 | 97.74 | | ^3B1 | 3 | 0.3062411 | 8.33324 | 67212.144 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1643821 | 4.47307 | 36077.705 | 89.75 | | ^1B2 | 2 | 0.2509088 | 6.82758 | 55068.119 | 90.61 | | ^1B2 | 3 | 0.3278626 | 8.92160 | 71957.527 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1521233 | 4.13949 | 33387.212 | 98.07 | | ^3B2 | 2 | 0.2460768 | 6.69609 | 54007.620 | 97.74 | | ^3B2 | 3 | 0.3062411 | 8.33324 | 67212.144 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3237624 | 8.81002 | 71057.624 | 90.25 | | ^1A2 | 2 | 0.5601856 | 15.24342 | 122946.520 | 1.02 | | ^1A2 | 3 | 0.6780143 | 18.44971 | 148806.944 | 2.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3236475 | 8.80690 | 71032.408 | 97.63 | | ^3A2 | 2 | 0.5534668 | 15.06060 | 121471.916 | 0.00 | | ^3A2 | 3 | 0.6591039 | 17.93513 | 144656.580 | 0.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8936878224 2 ^1A1 -7.7936831449 3 ^1A1 -7.7755606103 1 ^3A1 -7.9076693190 2 ^3A1 -7.8147563738 3 ^3A1 -7.7791962033 1 ^1B1 -7.8575484068 2 ^1B1 -7.7710217155 3 ^1B1 -7.6940679083 1 ^3B1 -7.8698071940 2 ^3B1 -7.7758537020 3 ^3B1 -7.7156894656 1 ^1B2 -7.8575484068 2 ^1B2 -7.7710217155 3 ^1B2 -7.6940679083 1 ^3B2 -7.8698071940 2 ^3B2 -7.7758537020 3 ^3B2 -7.7156894656 1 ^1A2 -7.6981681689 2 ^1A2 -7.4617449608 3 ^1A2 -7.3439161987 1 ^3A2 -7.6982830603 2 ^3A2 -7.4684637499 3 ^3A2 -7.3628266482 Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0219305282 Total CC3 energy: -8.0219305365 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1282427 | 3.48966 | 28146.025 | 90.09 | | ^1A1 | 2 | 0.2282474 | 6.21093 | 50094.510 | 91.46 | | ^1A1 | 3 | 0.2463699 | 6.70407 | 54071.948 | 91.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1142612 | 3.10921 | 25077.435 | 98.65 | | ^3A1 | 2 | 0.2071742 | 5.63750 | 45469.474 | 98.36 | | ^3A1 | 3 | 0.2427343 | 6.60514 | 53274.028 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1643821 | 4.47307 | 36077.706 | 89.75 | | ^1B1 | 2 | 0.2509088 | 6.82758 | 55068.120 | 90.61 | | ^1B1 | 3 | 0.3278626 | 8.92160 | 71957.528 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1521233 | 4.13949 | 33387.214 | 98.07 | | ^3B1 | 2 | 0.2460768 | 6.69609 | 54007.622 | 97.74 | | ^3B1 | 3 | 0.3062411 | 8.33324 | 67212.146 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1643821 | 4.47307 | 36077.706 | 89.75 | | ^1B2 | 2 | 0.2509088 | 6.82758 | 55068.120 | 90.61 | | ^1B2 | 3 | 0.3278626 | 8.92160 | 71957.528 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1521233 | 4.13949 | 33387.214 | 98.07 | | ^3B2 | 2 | 0.2460768 | 6.69609 | 54007.622 | 97.74 | | ^3B2 | 3 | 0.3062411 | 8.33324 | 67212.146 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3237624 | 8.81002 | 71057.625 | 90.25 | | ^1A2 | 2 | 0.5601856 | 15.24342 | 122946.522 | 1.02 | | ^1A2 | 3 | 0.6780143 | 18.44971 | 148806.945 | 2.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3236475 | 8.80690 | 71032.410 | 97.63 | | ^3A2 | 2 | 0.5534668 | 15.06060 | 121471.918 | 0.00 | | ^3A2 | 3 | 0.6591039 | 17.93513 | 144656.582 | 0.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8936878111 2 ^1A1 -7.7936831530 3 ^1A1 -7.7755606135 1 ^3A1 -7.9076693331 2 ^3A1 -7.8147563659 3 ^3A1 -7.7791962038 1 ^1B1 -7.8575484103 2 ^1B1 -7.7710217194 3 ^1B1 -7.6940679131 1 ^3B1 -7.8698071941 2 ^3B1 -7.7758537023 3 ^3B1 -7.7156894633 1 ^1B2 -7.8575484103 2 ^1B2 -7.7710217194 3 ^1B2 -7.6940679131 1 ^3B2 -7.8698071941 2 ^3B2 -7.7758537023 3 ^3B2 -7.7156894633 1 ^1A2 -7.6981681728 2 ^1A2 -7.4617449609 3 ^1A2 -7.3439161989 1 ^3A2 -7.6982830593 2 ^3A2 -7.4684637499 3 ^3A2 -7.3628266481 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 279.613 44.105 Date and time (Linux) : Wed Oct 9 17:26:49 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 40 seconds Total wall time used in DALTON: 44.23 seconds Date and time (Linux) : Wed Oct 9 17:26:49 2019 Host name : nazare066.cluster