************************************************************************ *************** 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 17:24:13 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 3.300 ******************************************************************* *********** 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 -0.41449314 Isotope 1 1 : 0.00000000 0.00000000 2.88550686 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 -0.4144931411 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.687345 0.000000 1.000000 0.000000 IC 2.687345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 188058.84 MHz ( 6.272968 cm-1) @ Nuclear repulsion energy : 0.909090909091 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 1.64202744 4.17361717 13.92168836 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 0.34 seconds Total CPU time used in HERMIT: 0.37 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 -2.481103 -0.577372 -0.171678 -0.073847 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 17:24:13 2019 Host name : nazare087.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 -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 0.11 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.92932558126 7.42D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.965293 @ MULPOP Li 0.66; H -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98058247778 1.60D-01 -5.13D-02 2 0 0 0 Virial theorem: -V/T = 1.999289 @ MULPOP Li 0.47; H -0.47; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98460884438 2.44D-02 -4.03D-03 2 0 0 0 Virial theorem: -V/T = 2.005731 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98475782999 4.00D-03 -1.49D-04 2 0 0 0 Virial theorem: -V/T = 2.006265 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98476542816 9.70D-04 -7.60D-06 2 0 0 0 Virial theorem: -V/T = 2.006190 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98476604787 2.45D-04 -6.20D-07 2 0 0 0 Virial theorem: -V/T = 2.006173 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98476608457 3.08D-05 -3.67D-08 2 0 0 0 Virial theorem: -V/T = 2.006167 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98476608503 1.87D-06 -4.62D-10 2 0 0 0 Virial theorem: -V/T = 2.006167 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98476608503 2.99D-07 -1.05D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.984766085035 2.99D-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 -2.45922714 -0.29302602 -0.00392004 0.07347517 0.10182036 0.18312040 0.22605342 0.30935838 0.37639583 0.40904815 0.55561035 0.71620147 0.77338968 0.81016033 0.91422911 1.03438683 1.36517136 1.56982669 2.46601634 3.66873324 3.79262413 4.60803532 2 B1 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863 0.74885511 0.75188542 0.93641682 1.27836761 3.75381527 4.31879256 3 B2 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863 0.74885511 0.75188542 0.93641682 1.27836761 3.75381527 4.31879256 4 A2 0.22605342 0.71620147 0.77338968 3.66873324 E(LUMO) : -0.00392004 au (symmetry 1) - E(HOMO) : -0.29302602 au (symmetry 1) ------------------------------------------ gap : 0.28910598 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.208 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.984766085035 @ Nuclear repulsion: 0.909090909091 @ Electronic energy: -8.893856994126 @ Final gradient norm: 0.000000298728 Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare087.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 0.9983 -0.0060 0.0240 0.0006 -0.0746 -0.0400 0.0000 2 Li :s -0.0057 0.5970 -0.2656 0.2384 -1.0280 -0.6077 0.0000 3 Li :s -0.0014 -0.0724 0.3818 -0.0362 -1.2472 -0.6052 -0.0000 4 Li :s 0.0043 -0.1899 -0.9477 0.1877 3.1202 0.9131 -0.0000 5 Li :pz -0.0754 0.5483 0.3717 -0.1055 0.3435 0.1905 0.0000 6 Li :pz 0.0358 -0.1996 -0.0570 -1.0708 0.3539 -1.3674 0.0000 7 Li :pz 0.0297 -0.1885 0.3347 1.4578 -0.2308 0.4568 -0.0000 8 Li :dxx 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 0.1172 9 Li :dyy 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 -0.1172 10 Li :dzz -0.0035 0.0110 -0.0162 0.0302 0.0947 -0.0339 -0.0000 11 Li :dxx -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 -0.5793 12 Li :dyy -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 0.5793 13 Li :dzz -0.0004 -0.0009 0.0208 -0.0638 -0.3460 0.3100 0.0000 14 Li :fxxz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 0.0238 15 Li :fyyz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 -0.0238 16 Li :fzzz 0.0007 0.0008 0.0016 0.0389 0.0005 0.0455 -0.0000 17 H :s -0.0032 0.6936 0.1198 -0.2210 -0.1162 0.3335 0.0000 18 H :s 0.0140 -0.0642 -0.0055 0.0582 0.1196 -0.2864 0.0000 19 H :s 0.0045 0.0647 0.0341 -0.0373 -0.2170 0.4722 -0.0000 21 H :pz -0.0060 -0.0097 -0.0004 0.0315 0.0353 -0.0162 0.0000 24 H :dzz -0.0001 0.0010 0.0001 -0.0038 -0.0073 0.0153 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0155 0.1162 -0.1351 0.0418 0.0000 2 Li :s 0.2792 0.0863 0.3992 -0.2851 0.0000 3 Li :s 1.4605 1.7442 0.2572 0.9119 -0.0000 4 Li :s 0.2902 -1.0527 1.6705 0.1220 -0.0000 5 Li :pz -1.6314 2.8681 1.6729 -0.6943 0.0000 6 Li :pz 4.7442 -0.5718 -1.0069 1.6934 0.0000 7 Li :pz -0.1759 -0.8797 -0.3249 0.1900 -0.0000 8 Li :dxx 0.0881 -0.0962 0.2152 -0.2807 0.6249 9 Li :dyy 0.0881 -0.0962 0.2152 -0.2807 -0.6249 10 Li :dzz -0.0944 -0.2969 0.2720 0.3877 -0.0000 11 Li :dxx -0.4172 0.1399 -0.6763 0.2310 -0.4042 12 Li :dyy -0.4172 0.1399 -0.6763 0.2310 0.4042 13 Li :dzz 1.1575 1.4200 -0.3124 0.1619 0.0000 14 Li :fxxz -0.1112 0.1298 0.0820 -0.0437 -0.2604 15 Li :fyyz -0.1112 0.1298 0.0820 -0.0437 0.2604 16 Li :fzzz -0.0962 0.1370 0.1164 0.0012 -0.0000 17 H :s -0.3622 -0.3383 -0.1327 -0.0360 -0.0000 18 H :s 0.4633 0.5086 0.4526 1.4855 0.0000 19 H :s -3.6922 -3.5373 -1.7490 -2.8621 -0.0000 20 H :pz -0.0033 -0.0117 -0.0242 -0.0258 -0.0000 21 H :pz 0.0066 0.0081 0.1121 0.2145 0.0000 22 H :dxx -0.0149 -0.0244 -0.0240 -0.0599 0.0018 23 H :dyy -0.0149 -0.0244 -0.0240 -0.0599 -0.0018 24 H :dzz -0.0149 -0.0142 -0.0237 -0.0703 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3698 0.3645 0.3522 -3.6721 -0.2778 0.0000 0.1450 2 Li :px -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615 3 Li :px 0.9545 -1.3088 -0.2053 0.6356 0.0684 -0.0000 -0.0325 4 Li :dxz 0.0184 0.0052 -0.2239 0.1177 -1.1301 -0.0000 0.8216 5 Li :dxz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363 6 Li :fxxx 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107 7 Li :fxyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107 8 Li :fxzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 -0.0000 0.4606 9 H :px -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044 10 H :px 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501 11 H :dxz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278 Orbital 8 9 10 1 Li :px -5.8759 -0.0707 -0.3380 2 Li :px 1.5875 0.0875 0.2807 3 Li :px 2.6798 0.0158 0.0994 4 Li :dxz -0.0080 -0.6117 -0.2773 5 Li :dxz 0.0119 -0.1062 0.1430 6 Li :fxxx 0.4340 0.0542 0.0117 7 Li :fxyy 0.4340 0.0542 0.0117 8 Li :fxzz 0.4281 -0.5656 -0.1126 9 H :px 0.0005 -0.1232 0.3484 10 H :px 0.0083 1.5034 -0.0190 11 H :dxz 0.0078 0.0002 -0.9842 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3698 0.3645 0.3522 -3.6721 -0.2778 -0.0000 0.1450 2 Li :py -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615 3 Li :py 0.9545 -1.3088 -0.2053 0.6356 0.0684 0.0000 -0.0325 4 Li :dyz 0.0184 0.0052 -0.2239 0.1177 -1.1301 0.0000 0.8216 5 Li :dyz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363 6 Li :fxxy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107 7 Li :fyyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107 8 Li :fyzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 0.0000 0.4606 9 H :py -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044 10 H :py 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501 11 H :dyz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278 Orbital 8 9 10 1 Li :py -5.8759 -0.0707 -0.3380 2 Li :py 1.5875 0.0875 0.2807 3 Li :py 2.6798 0.0158 0.0994 4 Li :dyz -0.0080 -0.6117 -0.2773 5 Li :dyz 0.0119 -0.1062 0.1430 6 Li :fxxy 0.4340 0.0542 0.0117 7 Li :fyyy 0.4340 0.0542 0.0117 8 Li :fyzz 0.4281 -0.5656 -0.1126 9 H :py 0.0005 -0.1232 0.3484 10 H :py 0.0083 1.5034 -0.0190 11 H :dyz 0.0078 0.0002 -0.9842 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2344 -1.2497 -0.7500 -0.0546 2 Li :dxy 1.1586 0.8084 0.4287 -0.0034 3 Li :fxyz -0.0477 0.5209 -0.8527 -0.1307 4 H :dxy 0.0003 -0.0035 0.0014 1.0104 Total CPU time used in SIRIUS : 0.28 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0266543590200996 Iter. 1: Coupled cluster CC2 energy : -8.0266501829380008 Iter. 2: Coupled cluster CC2 energy : -8.0268212123894305 Iter. 3: Coupled cluster CC2 energy : -8.0268295110436654 Iter. 4: Coupled cluster CC2 energy : -8.0268249353634715 Iter. 5: Coupled cluster CC2 energy : -8.0268265423484433 Iter. 6: Coupled cluster CC2 energy : -8.0268266759128508 Iter. 7: Coupled cluster CC2 energy : -8.0268266156987931 Iter. 8: Coupled cluster CC2 energy : -8.0268266169463338 CC2 energy converged to within 0.10D-07 is -8.026826616946 Final 2-norm of the CC vector function: 4.56893200D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9847660850 Total MP2 energy: -8.0266543590 Total CC2 energy: -8.0268266169 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1332626870 3.6262621763 2 0.2343379755 6.3766606875 3 0.2491033341 6.7784465329 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893563929964739 @@ 1 2 -7.792488641402946 @@ 1 3 -7.777723282821285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5290 % Double Excitation Contribution : 4.4710 % ||T1||/||T2|| : 4.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.917610 | | 1 1 | 2 2 | 24 | | -0.210682 | | 1 1 | 3 2 | 25 | | 0.239939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.100004 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.117523 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.079503 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.075855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3720 % Double Excitation Contribution : 3.6280 % ||T1||/||T2|| : 5.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.832576 | | 1 1 | 3 2 | 25 | | 0.509948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.057192 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.087864 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.084850 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.050316 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.039063 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.060157 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.040796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5755 % Double Excitation Contribution : 4.4245 % ||T1||/||T2|| : 4.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.325317 | | 1 1 | 2 2 | 24 | | -0.452550 | | 1 1 | 3 2 | 25 | | 0.787343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.105784 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.053340 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.077146 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.048617 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068612 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.070812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042069 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1130571527 3.0764416196 2 0.2079649334 5.6590137057 3 0.2439211333 6.6374316752 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.913769464254128 @@ 1 2 -7.818861683518900 @@ 1 3 -7.782905483645790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4687 % Double Excitation Contribution (+/-): 0.0041 % / 0.5272 % ||T1||/||T2|| : 13.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.867948 | | 1 1 | 2 2 | 24 | | -0.363117 | | 1 1 | 4 2 | 26 | | 0.249009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.029762 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.015970 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031979 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.017214 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.0015 % / 0.7083 % ||T1||/||T2|| : 11.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.294234 | | 1 1 | 2 2 | 24 | | 0.743032 | | 1 1 | 3 2 | 25 | | 0.513364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049643 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024056 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.022799 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029846 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.020230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0465 % Double Excitation Contribution (+/-): 0.0021 % / 0.9514 % ||T1||/||T2|| : 10.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.376443 | | 1 1 | 2 2 | 24 | | -0.239570 | | 1 1 | 3 2 | 25 | | 0.719825 | | 1 1 | 4 2 | 26 | | 0.465539 | | 1 1 | 8 2 | 30 | | -0.201877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043938 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025329 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035025 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.019773 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039728 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032509 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019530 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696446040 4.6162644982 2 0.2544277337 6.9233308154 3 0.3341256665 9.0920218861 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857182012961636 @@ 2 2 -7.772398883243812 @@ 2 3 -7.692700950424210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9388 % Double Excitation Contribution : 5.0612 % ||T1||/||T2|| : 4.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.844338 | | 2 1 | 2 2 | 13 | | 0.460156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096031 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.097231 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.081614 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075390 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.055881 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046794 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2893 % Double Excitation Contribution : 4.7107 % ||T1||/||T2|| : 4.4976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.481060 | | 2 1 | 2 2 | 13 | | 0.826798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051265 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.064862 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.086390 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089108 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080295 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9308 % Double Excitation Contribution : 4.0692 % ||T1||/||T2|| : 4.8554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.965975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.041078 | | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.072151 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086478 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.074411 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.057591 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.080845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040344 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1556266758 4.2348172675 2 0.2491599824 6.7799880109 3 0.3091576038 8.4126063374 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.871199941183823 @@ 2 2 -7.777666634542240 @@ 2 3 -7.717669013184650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.0033 % / 0.6540 % ||T1||/||T2|| : 12.2931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.793520 | | 2 1 | 2 2 | 13 | | 0.521220 | | 2 1 | 3 2 | 14 | | 0.273745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.031312 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.036315 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027612 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.017387 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.032407 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016466 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9576 % Double Excitation Contribution (+/-): 0.0026 % / 1.0397 % ||T1||/||T2|| : 9.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.586870 | | 2 1 | 2 2 | 13 | | 0.749714 | | 2 1 | 3 2 | 14 | | 0.217776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033907 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039429 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027068 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028664 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.033826 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026723 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2138 % Double Excitation Contribution (+/-): 0.0026 % / 0.7836 % ||T1||/||T2|| : 11.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.330681 | | 2 1 | 3 2 | 14 | | 0.921773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018177 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021974 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020040 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018243 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038070 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037996 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029488 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017733 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696446040 4.6162644982 2 0.2544277337 6.9233308154 3 0.3341256665 9.0920218861 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857182012961636 @@ 3 2 -7.772398883243811 @@ 3 3 -7.692700950424211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9388 % Double Excitation Contribution : 5.0612 % ||T1||/||T2|| : 4.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.844338 | | 3 1 | 2 2 | 13 | | 0.460156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096031 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.097231 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.081614 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075390 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.055881 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046794 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2893 % Double Excitation Contribution : 4.7107 % ||T1||/||T2|| : 4.4976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.481060 | | 3 1 | 2 2 | 13 | | 0.826798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051265 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.064862 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.086390 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089108 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080295 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9308 % Double Excitation Contribution : 4.0692 % ||T1||/||T2|| : 4.8554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.965975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.041078 | | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.072151 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086478 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.074411 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.057591 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.080845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040344 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1556266758 4.2348172675 2 0.2491599824 6.7799880109 3 0.3091576038 8.4126063374 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.871199941183823 @@ 3 2 -7.777666634542241 @@ 3 3 -7.717669013184650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.0033 % / 0.6540 % ||T1||/||T2|| : 12.2931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.793520 | | 3 1 | 2 2 | 13 | | 0.521220 | | 3 1 | 3 2 | 14 | | 0.273745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.031312 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.036315 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027612 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.017387 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.032407 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016466 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9576 % Double Excitation Contribution (+/-): 0.0026 % / 1.0397 % ||T1||/||T2|| : 9.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.586870 | | 3 1 | 2 2 | 13 | | 0.749714 | | 3 1 | 3 2 | 14 | | 0.217776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033907 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039429 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027068 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028664 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.033826 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026723 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2138 % Double Excitation Contribution (+/-): 0.0026 % / 0.7836 % ||T1||/||T2|| : 11.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.330681 | | 3 1 | 3 2 | 14 | | 0.921773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018177 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021974 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020040 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018243 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038070 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037996 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029488 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017733 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3288111188 8.9474056866 2 0.6526719764 17.7601079127 3 0.7377283090 20.0746084589 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.698015498129822 @@ 4 2 -7.374154640555104 @@ 4 3 -7.289098307939865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1099 % Double Excitation Contribution : 4.8901 % ||T1||/||T2|| : 4.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.972493 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.099117 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.101521 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.094447 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.082762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0881 % Double Excitation Contribution : 99.9119 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.029492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005935 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2283 % Double Excitation Contribution : 96.7717 % ||T1||/||T2|| : 0.1826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.048802 | | 4 1 | 2 2 | 6 | | 0.133843 | | 4 1 | 3 2 | 7 | | 0.109485 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.694264 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.694273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.035935 Printed all double excitations greater than 0.196745 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3298328363 8.9752080343 2 0.6523627236 17.7516927149 3 0.7381094335 20.0849793844 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.696993780620577 @@ 4 2 -7.374463893393268 @@ 4 3 -7.288717183431959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1393 % Double Excitation Contribution (+/-): 0.0023 % / 0.8584 % ||T1||/||T2|| : 10.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.992269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.042302 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.046118 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.038454 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.022409 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.041780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 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 : 20.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9100 % Double Excitation Contribution (+/-): 0.0001 % / 98.0899 % ||T1||/||T2|| : 0.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.115057 | | 4 1 | 3 2 | 7 | | -0.076491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.700262 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.700271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.027641 Printed all double excitations greater than 0.198081 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0268266169463338 Iter. 1: Coupled cluster CCSD energy : -8.0342529077893250 Iter. 2: Coupled cluster CCSD energy : -8.0374728305078058 Iter. 3: Coupled cluster CCSD energy : -8.0375495546989075 Iter. 4: Coupled cluster CCSD energy : -8.0375722436813142 Iter. 5: Coupled cluster CCSD energy : -8.0375925051410437 Iter. 6: Coupled cluster CCSD energy : -8.0375991108129412 Iter. 7: Coupled cluster CCSD energy : -8.0375991117199135 CCSD energy converged to within 0.10D-07 is -8.037599111720 Final 2-norm of the CC vector function: 1.13152506D-04 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0268266169 Total CCSD energy: -8.0375991117 +--------------------------------------------+ ! 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: 1576 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 0.1243042721 3.3824913080 2 0.2263978814 6.1605997338 3 0.2430035921 6.6124641083 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.913294839584786 @@ 1 2 -7.811201230367670 @@ 1 3 -7.794595519647886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9615 % Double Excitation Contribution : 10.0385 % ||T1||/||T2|| : 2.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.885324 | | 1 1 | 2 2 | 24 | | -0.217488 | | 1 1 | 3 2 | 25 | | 0.236283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.116836 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.159607 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.136263 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.075655 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.189696 Printed all double excitations greater than 0.063367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3677 % Double Excitation Contribution : 8.6323 % ||T1||/||T2|| : 3.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.797654 | | 1 1 | 3 2 | 25 | | 0.514492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.085441 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060131 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117839 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105344 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090823 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073186 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115673 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.078895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2493 % Double Excitation Contribution : 8.7507 % ||T1||/||T2|| : 3.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.336027 | | 1 1 | 2 2 | 24 | | -0.455301 | | 1 1 | 3 2 | 25 | | 0.752152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.113499 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.067298 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099484 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.079059 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.075576 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102331 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.063613 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.122390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059163 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1099239806 2.9911836706 2 0.2049714482 5.5775568283 3 0.2387773537 6.4974623130 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.927675131099363 @@ 1 2 -7.832627663548395 @@ 1 3 -7.798821757988067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6309 % Double Excitation Contribution (+/-): 0.0061 % / 1.3629 % ||T1||/||T2|| : 8.4878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.875461 | | 1 1 | 2 2 | 24 | | -0.343302 | | 1 1 | 4 2 | 26 | | 0.227923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041764 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048032 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030447 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.064860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3387 % Double Excitation Contribution (+/-): 0.0018 % / 1.6594 % ||T1||/||T2|| : 7.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.234014 | | 1 1 | 2 2 | 24 | | 0.755062 | | 1 1 | 3 2 | 25 | | 0.520714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064389 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.035838 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028714 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026537 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030369 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049378 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029049 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8120 % Double Excitation Contribution (+/-): 0.0029 % / 2.1851 % ||T1||/||T2|| : 6.6861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.377475 | | 1 1 | 2 2 | 24 | | -0.287424 | | 1 1 | 3 2 | 25 | | 0.728317 | | 1 1 | 4 2 | 26 | | 0.421300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050132 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.038591 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.049598 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.036525 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056196 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052561 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030140 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029584 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1609044404 4.3784325490 2 0.2475199305 6.7353599298 3 0.3250442103 8.8449028913 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.876694671311866 @@ 2 2 -7.790079181171746 @@ 2 3 -7.712554901435727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6008 % Double Excitation Contribution : 10.3992 % ||T1||/||T2|| : 2.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.808546 | | 2 1 | 2 2 | 13 | | 0.462973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.111724 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.124410 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.116767 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070319 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.131862 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070757 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072075 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080096 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189315 Printed all double excitations greater than 0.064496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5020 % Double Excitation Contribution : 9.4980 % ||T1||/||T2|| : 3.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.493746 | | 2 1 | 2 2 | 13 | | 0.789081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076934 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076032 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.106949 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.115852 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.117647 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065533 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.190265 Printed all double excitations greater than 0.061638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4212 % Double Excitation Contribution : 9.5788 % ||T1||/||T2|| : 3.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.933890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112013 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138215 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127086 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094041 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190180 Printed all double excitations greater than 0.061899 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1492117661 4.0602586949 2 0.2432453467 6.6190425877 3 0.3030940199 8.2476078285 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.888387345658534 @@ 2 2 -7.794353764970269 @@ 2 3 -7.734505091771991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0128 % Double Excitation Contribution (+/-): 0.0052 % / 1.9820 % ||T1||/||T2|| : 7.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.788676 | | 2 1 | 2 2 | 13 | | 0.523239 | | 2 1 | 3 2 | 14 | | 0.259823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047514 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.054704 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049275 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031181 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059712 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029588 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032610 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032885 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6877 % Double Excitation Contribution (+/-): 0.0039 % / 2.3085 % ||T1||/||T2|| : 6.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.582917 | | 2 1 | 2 2 | 13 | | 0.749256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038377 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046124 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038210 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049080 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.046976 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053368 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047414 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.055886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9358 % Double Excitation Contribution (+/-): 0.0033 % / 2.0609 % ||T1||/||T2|| : 6.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.294882 | | 2 1 | 3 2 | 14 | | 0.927696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031044 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.058828 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060979 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052385 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1609044404 4.3784325490 2 0.2475199305 6.7353599298 3 0.3250442103 8.8449028913 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.876694671311864 @@ 3 2 -7.790079181171749 @@ 3 3 -7.712554901435727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6008 % Double Excitation Contribution : 10.3992 % ||T1||/||T2|| : 2.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.808546 | | 3 1 | 2 2 | 13 | | 0.462973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.111724 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.124410 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.116767 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070319 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.131862 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070757 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072075 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080096 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.189315 Printed all double excitations greater than 0.064496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5020 % Double Excitation Contribution : 9.4980 % ||T1||/||T2|| : 3.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.493746 | | 3 1 | 2 2 | 13 | | 0.789081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076934 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076032 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.106949 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.115852 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.117647 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065533 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.190265 Printed all double excitations greater than 0.061638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4212 % Double Excitation Contribution : 9.5788 % ||T1||/||T2|| : 3.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.933890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112013 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138215 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127086 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094041 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190180 Printed all double excitations greater than 0.061899 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1492117661 4.0602586949 2 0.2432453467 6.6190425877 3 0.3030940199 8.2476078285 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.888387345658535 @@ 3 2 -7.794353764970271 @@ 3 3 -7.734505091771992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0128 % Double Excitation Contribution (+/-): 0.0052 % / 1.9820 % ||T1||/||T2|| : 7.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.788676 | | 3 1 | 2 2 | 13 | | 0.523239 | | 3 1 | 3 2 | 14 | | 0.259823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047514 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.054704 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049275 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031181 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059712 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029588 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032610 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032885 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6877 % Double Excitation Contribution (+/-): 0.0039 % / 2.3085 % ||T1||/||T2|| : 6.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.582917 | | 3 1 | 2 2 | 13 | | 0.749256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038377 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046124 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038210 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049080 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.046976 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053368 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047414 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.055886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9358 % Double Excitation Contribution (+/-): 0.0033 % / 2.0609 % ||T1||/||T2|| : 6.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.294882 | | 3 1 | 3 2 | 14 | | 0.927696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031044 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.058828 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060979 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052385 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3209042747 8.7322495132 2 0.5566537898 15.1473201449 3 0.6739014686 18.3377917820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.716694837029519 @@ 4 2 -7.480945321966730 @@ 4 3 -7.363697643108896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1209 % Double Excitation Contribution : 9.8791 % ||T1||/||T2|| : 3.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.946366 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.124327 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.139786 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132028 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.079680 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189864 Printed all double excitations greater than 0.062862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9054 % Double Excitation Contribution : 99.0946 % ||T1||/||T2|| : 0.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.093109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436097 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370577 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.308901 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370578 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.257160 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.232293 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.308901 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.232293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.019030 Printed all double excitations greater than 0.199093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3521 % Double Excitation Contribution : 97.6479 % ||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 2 | 6 | | -0.044233 | | 4 1 | 3 2 | 7 | | -0.146287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.529240 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.529751 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.320803 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.320800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8888 Printed all single excitations greater than 0.030673 Printed all double excitations greater than 0.197634 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3207486780 8.7280155115 2 0.5501099564 14.9692533827 3 0.6546467161 17.8138433140 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.716850433736270 @@ 4 2 -7.487489155270046 @@ 4 3 -7.382952395605537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5849 % Double Excitation Contribution (+/-): 0.0030 % / 2.4121 % ||T1||/||T2|| : 6.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984452 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.063634 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071800 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.066958 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041121 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0060 % / 99.9940 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.440864 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375151 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.323830 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375151 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.268014 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249437 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.323830 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 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 : 17.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4723 % Double Excitation Contribution (+/-): 0.0037 % / 99.5240 % ||T1||/||T2|| : 0.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.048507 | | 4 1 | 3 2 | 7 | | -0.047133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.522341 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.375267 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.522341 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.375267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.013745 Printed all double excitations greater than 0.199527 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0375991117199135 Iter. 1: Coupled cluster CC3 energy : -8.0376614958253505 Iter. 2: Coupled cluster CC3 energy : -8.0376737705358625 Iter. 3: Coupled cluster CC3 energy : -8.0376804463405591 Iter. 4: Coupled cluster CC3 energy : -8.0376822932881815 Iter. 5: Coupled cluster CC3 energy : -8.0376821260771845 Iter. 6: Coupled cluster CC3 energy : -8.0376819633219210 Iter. 7: Coupled cluster CC3 energy : -8.0376819878545263 Iter. 8: Coupled cluster CC3 energy : -8.0376820089207399 Iter. 9: Coupled cluster CC3 energy : -8.0376820107856570 CC3 energy converged to within 0.10D-07 is -8.037682010786 Final 2-norm of the CC vector function: 1.78324111D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0375991117 Total CC3 energy: -8.0376820108 +--------------------------------------------+ ! 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: 1576 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= 0.243004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1240409238 3.3753252346 2 0.2263964392 6.1605604903 3 0.2428971231 6.6095669395 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.913641087011277 @@ 1 2 -7.811285571607129 @@ 1 3 -7.794784887711907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8125 % Double Excitation Contribution : 10.1875 % ||T1||/||T2|| : 2.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.884201 | | 1 1 | 2 2 | 24 | | -0.217932 | | 1 1 | 3 2 | 25 | | 0.236760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189539 Printed all double excitations greater than 0.063836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3111 % Double Excitation Contribution : 8.6889 % ||T1||/||T2|| : 3.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.797417 | | 1 1 | 3 2 | 25 | | 0.514265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086070 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060659 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118396 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105412 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091243 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073438 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115926 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.079060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.191114 Printed all double excitations greater than 0.058954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1505 % Double Excitation Contribution : 8.8495 % ||T1||/||T2|| : 3.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.337296 | | 1 1 | 2 2 | 24 | | -0.453899 | | 1 1 | 3 2 | 25 | | 0.751753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.114349 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.067656 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100419 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.079575 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.075780 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103095 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.063923 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.122876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059496 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= 0.242897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124041 3.375325 2 0.226396 6.160561 3 0.242897 6.609567 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 -7.794784884522203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8125 % Double Excitation Contribution : 10.1875 % ||T1||/||T2|| : 2.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.884201 | | 1 1 | 2 2 | 24 | | -0.217932 | | 1 1 | 3 2 | 25 | | 0.236760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189539 Printed all double excitations greater than 0.063836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3111 % Double Excitation Contribution : 8.6889 % ||T1||/||T2|| : 3.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.797417 | | 1 1 | 3 2 | 25 | | 0.514265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086070 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060659 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118396 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105412 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091243 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073438 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115926 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.079060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.191114 Printed all double excitations greater than 0.058954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1505 % Double Excitation Contribution : 8.8495 % ||T1||/||T2|| : 3.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.337296 | | 1 1 | 2 2 | 24 | | -0.453899 | | 1 1 | 3 2 | 25 | | 0.751753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.114349 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.067656 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100419 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.079575 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.075780 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103095 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.063923 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.122876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059496 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= 0.226396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124042 3.375350 2 0.226397 6.160563 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 -7.811285470961531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8125 % Double Excitation Contribution : 10.1875 % ||T1||/||T2|| : 2.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.884201 | | 1 1 | 2 2 | 24 | | -0.217932 | | 1 1 | 3 2 | 25 | | 0.236760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189539 Printed all double excitations greater than 0.063836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3111 % Double Excitation Contribution : 8.6889 % ||T1||/||T2|| : 3.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.797417 | | 1 1 | 3 2 | 25 | | 0.514264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086070 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060659 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118396 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105412 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091243 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073438 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115926 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.079060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.191114 Printed all double excitations greater than 0.058954 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124047 3.375498 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.913634744406389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8125 % Double Excitation Contribution : 10.1875 % ||T1||/||T2|| : 2.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.884201 | | 1 1 | 2 2 | 24 | | -0.217932 | | 1 1 | 3 2 | 25 | | 0.236760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189539 Printed all double excitations greater than 0.063836 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.238777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1098783432 2.9899418141 2 0.2049909490 5.5780874720 3 0.2387398804 6.4964426111 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.927803667551071 @@ 1 2 -7.832691061814849 @@ 1 3 -7.798942130413169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.0065 % / 1.3792 % ||T1||/||T2|| : 8.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.875407 | | 1 1 | 2 2 | 24 | | -0.343139 | | 1 1 | 4 2 | 26 | | 0.227511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.0019 % / 1.6761 % ||T1||/||T2|| : 7.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.232905 | | 1 1 | 2 2 | 24 | | 0.754970 | | 1 1 | 3 2 | 25 | | 0.521011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064824 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036128 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028904 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026625 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030464 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049457 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029273 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7877 % Double Excitation Contribution (+/-): 0.0031 % / 2.2092 % ||T1||/||T2|| : 6.6485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.377950 | | 1 1 | 2 2 | 24 | | -0.288210 | | 1 1 | 3 2 | 25 | | 0.728482 | | 1 1 | 4 2 | 26 | | 0.419969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050502 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.039134 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.049842 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.036640 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056559 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052834 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030319 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029747 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= 0.238740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109878 2.989942 2 0.204991 5.578087 3 0.238740 6.496443 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 -7.798942130918231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.0065 % / 1.3792 % ||T1||/||T2|| : 8.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.875407 | | 1 1 | 2 2 | 24 | | -0.343139 | | 1 1 | 4 2 | 26 | | 0.227511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.0019 % / 1.6761 % ||T1||/||T2|| : 7.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.232905 | | 1 1 | 2 2 | 24 | | 0.754970 | | 1 1 | 3 2 | 25 | | 0.521011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064824 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036128 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028904 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026625 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030464 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049457 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029273 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7877 % Double Excitation Contribution (+/-): 0.0031 % / 2.2092 % ||T1||/||T2|| : 6.6485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.377950 | | 1 1 | 2 2 | 24 | | -0.288210 | | 1 1 | 3 2 | 25 | | 0.728482 | | 1 1 | 4 2 | 26 | | 0.419969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050502 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.039134 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.049842 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.036640 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056559 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052834 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030319 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029747 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= 0.204991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109878 2.989932 2 0.204990 5.578075 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 -7.832691530475492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.0065 % / 1.3792 % ||T1||/||T2|| : 8.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.875408 | | 1 1 | 2 2 | 24 | | -0.343138 | | 1 1 | 4 2 | 26 | | 0.227511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.0019 % / 1.6761 % ||T1||/||T2|| : 7.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.232904 | | 1 1 | 2 2 | 24 | | 0.754970 | | 1 1 | 3 2 | 25 | | 0.521011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064824 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036128 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028904 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026625 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030464 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049457 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029273 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025908 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109877 2.989904 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.927805069713522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.0065 % / 1.3792 % ||T1||/||T2|| : 8.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.875408 | | 1 1 | 2 2 | 24 | | -0.343138 | | 1 1 | 4 2 | 26 | | 0.227511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.325044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607754435 4.3749223638 2 0.2474301902 6.7329179716 3 0.3250199889 8.8442437927 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.876906567316613 @@ 2 2 -7.790251820550590 @@ 2 3 -7.712662021929307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.807490 | | 2 1 | 2 2 | 13 | | 0.463568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4093 % Double Excitation Contribution : 9.5907 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.494674 | | 2 1 | 2 2 | 13 | | 0.787878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3418 % Double Excitation Contribution : 9.6582 % ||T1||/||T2|| : 3.0584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.933533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062155 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= 0.325020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160775 4.374922 2 0.247430 6.732918 3 0.325020 8.844244 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 -7.712662021488935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.807490 | | 2 1 | 2 2 | 13 | | 0.463568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4093 % Double Excitation Contribution : 9.5907 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.494674 | | 2 1 | 2 2 | 13 | | 0.787878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3418 % Double Excitation Contribution : 9.6582 % ||T1||/||T2|| : 3.0584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.933533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062155 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= 0.247430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160779 4.375006 2 0.247433 6.732983 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.790249447690364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.807500 | | 2 1 | 2 2 | 13 | | 0.463552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4092 % Double Excitation Contribution : 9.5908 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.494658 | | 2 1 | 2 2 | 13 | | 0.787887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077365 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076323 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107876 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116444 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118263 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061938 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160782 4.375096 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.876900181345897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.807500 | | 2 1 | 2 2 | 13 | | 0.463552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.303094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1491470163 4.0584967641 2 0.2432004225 6.6178201369 3 0.3030684500 8.2469120354 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.888534994494469 @@ 2 2 -7.794481588277010 @@ 2 3 -7.734613560767187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.788250 | | 2 1 | 2 2 | 13 | | 0.523667 | | 2 1 | 3 2 | 14 | | 0.259634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6640 % Double Excitation Contribution (+/-): 0.0041 % / 2.3319 % ||T1||/||T2|| : 6.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.583397 | | 2 1 | 2 2 | 13 | | 0.748835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9129 % Double Excitation Contribution (+/-): 0.0035 % / 2.0836 % ||T1||/||T2|| : 6.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.293967 | | 2 1 | 3 2 | 14 | | 0.927865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028893 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= 0.303068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149147 4.058497 2 0.243200 6.617820 3 0.303068 8.246912 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 -7.734613561152032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.788250 | | 2 1 | 2 2 | 13 | | 0.523667 | | 2 1 | 3 2 | 14 | | 0.259634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6640 % Double Excitation Contribution (+/-): 0.0041 % / 2.3319 % ||T1||/||T2|| : 6.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.583397 | | 2 1 | 2 2 | 13 | | 0.748835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9129 % Double Excitation Contribution (+/-): 0.0035 % / 2.0836 % ||T1||/||T2|| : 6.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.293967 | | 2 1 | 3 2 | 14 | | 0.927865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028893 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= 0.243200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149147 4.058484 2 0.243200 6.617801 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.794482304320528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.788253 | | 2 1 | 2 2 | 13 | | 0.523663 | | 2 1 | 3 2 | 14 | | 0.259633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6640 % Double Excitation Contribution (+/-): 0.0041 % / 2.3319 % ||T1||/||T2|| : 6.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.583393 | | 2 1 | 2 2 | 13 | | 0.748838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149146 4.058466 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.888536112769166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.788253 | | 2 1 | 2 2 | 13 | | 0.523663 | | 2 1 | 3 2 | 14 | | 0.259633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.325044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607754435 4.3749223638 2 0.2474301902 6.7329179716 3 0.3250199889 8.8442437927 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.876906567316612 @@ 3 2 -7.790251820550589 @@ 3 3 -7.712662021929308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.807490 | | 3 1 | 2 2 | 13 | | 0.463568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4093 % Double Excitation Contribution : 9.5907 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.494674 | | 3 1 | 2 2 | 13 | | 0.787878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3418 % Double Excitation Contribution : 9.6582 % ||T1||/||T2|| : 3.0584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.933533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062155 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= 0.325020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160775 4.374922 2 0.247430 6.732918 3 0.325020 8.844244 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 -7.712662021488936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.807490 | | 3 1 | 2 2 | 13 | | 0.463568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4093 % Double Excitation Contribution : 9.5907 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.494674 | | 3 1 | 2 2 | 13 | | 0.787878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3418 % Double Excitation Contribution : 9.6582 % ||T1||/||T2|| : 3.0584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.933533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062155 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= 0.247430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160779 4.375006 2 0.247433 6.732983 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.790249447690362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.807500 | | 3 1 | 2 2 | 13 | | 0.463552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4092 % Double Excitation Contribution : 9.5908 % ||T1||/||T2|| : 3.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.494658 | | 3 1 | 2 2 | 13 | | 0.787887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077365 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076323 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107876 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116444 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118263 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061938 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160782 4.375096 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.876900181345897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.807500 | | 3 1 | 2 2 | 13 | | 0.463552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189201 Printed all double excitations greater than 0.064829 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.303094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1491470163 4.0584967641 2 0.2432004225 6.6178201369 3 0.3030684500 8.2469120354 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.888534994494468 @@ 3 2 -7.794481588277008 @@ 3 3 -7.734613560767187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.788250 | | 3 1 | 2 2 | 13 | | 0.523667 | | 3 1 | 3 2 | 14 | | 0.259634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6640 % Double Excitation Contribution (+/-): 0.0041 % / 2.3319 % ||T1||/||T2|| : 6.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.583397 | | 3 1 | 2 2 | 13 | | 0.748835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9129 % Double Excitation Contribution (+/-): 0.0035 % / 2.0836 % ||T1||/||T2|| : 6.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.293967 | | 3 1 | 3 2 | 14 | | 0.927865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028893 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= 0.303068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149147 4.058497 2 0.243200 6.617820 3 0.303068 8.246912 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 -7.734613561152032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.788250 | | 3 1 | 2 2 | 13 | | 0.523667 | | 3 1 | 3 2 | 14 | | 0.259634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6640 % Double Excitation Contribution (+/-): 0.0041 % / 2.3319 % ||T1||/||T2|| : 6.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.583397 | | 3 1 | 2 2 | 13 | | 0.748835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9129 % Double Excitation Contribution (+/-): 0.0035 % / 2.0836 % ||T1||/||T2|| : 6.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.293967 | | 3 1 | 3 2 | 14 | | 0.927865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028893 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= 0.243200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149147 4.058484 2 0.243200 6.617801 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.794482304320527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.788253 | | 3 1 | 2 2 | 13 | | 0.523663 | | 3 1 | 3 2 | 14 | | 0.259633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6640 % Double Excitation Contribution (+/-): 0.0041 % / 2.3319 % ||T1||/||T2|| : 6.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.583393 | | 3 1 | 2 2 | 13 | | 0.748838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149146 4.058466 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.888536112769166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9901 % Double Excitation Contribution (+/-): 0.0055 % / 2.0044 % ||T1||/||T2|| : 6.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.788253 | | 3 1 | 2 2 | 13 | | 0.523663 | | 3 1 | 3 2 | 14 | | 0.259633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028354 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.673901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3208550364 8.7309096724 2 0.5540677771 15.0769511601 3 0.6714096270 18.2699853230 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.716826974340976 @@ 4 2 -7.483614233720085 @@ 4 3 -7.366272383768328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0293 % Double Excitation Contribution : 9.9707 % ||T1||/||T2|| : 3.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945877 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125361 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140533 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132654 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080019 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8810 % Double Excitation Contribution : 99.1190 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.091739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436620 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371967 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.307153 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371967 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.258678 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.231878 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.307153 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.231878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.018772 Printed all double excitations greater than 0.199117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2338 % Double Excitation Contribution : 97.7662 % ||T1||/||T2|| : 0.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.043284 | | 4 1 | 3 2 | 7 | | -0.142514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.529722 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.532873 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.319445 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.319440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8893 Printed all single excitations greater than 0.029892 Printed all double excitations greater than 0.197754 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= 0.671410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320855 8.730911 2 0.554069 15.076997 3 0.671411 18.270029 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.366270760659124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0293 % Double Excitation Contribution : 9.9707 % ||T1||/||T2|| : 3.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945877 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125361 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140533 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132654 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080019 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8810 % Double Excitation Contribution : 99.1190 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.091739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436620 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371967 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.307153 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371967 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.258678 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.231878 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.307153 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.231878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.018772 Printed all double excitations greater than 0.199117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2338 % Double Excitation Contribution : 97.7662 % ||T1||/||T2|| : 0.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.043284 | | 4 1 | 3 2 | 7 | | -0.142514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.529723 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.532873 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.319445 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.319440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8893 Printed all single excitations greater than 0.029892 Printed all double excitations greater than 0.197754 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= 0.554069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320858 8.730993 2 0.554146 15.079083 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.483535905833465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0293 % Double Excitation Contribution : 9.9707 % ||T1||/||T2|| : 3.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125363 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140534 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132655 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080019 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8813 % Double Excitation Contribution : 99.1187 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.091756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436608 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371947 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.307178 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371947 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.258668 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.231883 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.307178 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.231883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.018775 Printed all double excitations greater than 0.199117 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320864 8.731148 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.716818218469165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0352 % Double Excitation Contribution : 9.9648 % ||T1||/||T2|| : 3.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125291 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140476 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132617 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.079995 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.189774 Printed all double excitations greater than 0.063134 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.654647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3207272888 8.7274334832 2 0.5474380237 14.8965463953 3 0.6521230151 17.7451699167 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.716954721945985 @@ 4 2 -7.490243987038888 @@ 4 3 -7.385558995661217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5594 % Double Excitation Contribution (+/-): 0.0032 % / 2.4373 % ||T1||/||T2|| : 6.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0058 % / 99.9942 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.441112 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376544 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.321891 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376544 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.269954 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249072 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.321891 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 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 : 17.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4574 % Double Excitation Contribution (+/-): 0.0037 % / 99.5389 % ||T1||/||T2|| : 0.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.048071 | | 4 1 | 3 2 | 7 | | -0.046072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.524769 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.371119 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200823 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.524769 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.371119 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.200823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.013526 Printed all double excitations greater than 0.199542 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= 0.652123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320727 8.727432 2 0.547440 14.896594 3 0.652125 17.745215 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.385557333671908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5594 % Double Excitation Contribution (+/-): 0.0032 % / 2.4373 % ||T1||/||T2|| : 6.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0058 % / 99.9942 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.441112 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376544 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.321891 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376544 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.269954 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249072 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.321891 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 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 : 17.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4574 % Double Excitation Contribution (+/-): 0.0037 % / 99.5389 % ||T1||/||T2|| : 0.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.048071 | | 4 1 | 3 2 | 7 | | -0.046072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.524769 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.371119 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200823 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.524769 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.371119 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.200823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.013526 Printed all double excitations greater than 0.199542 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= 0.547440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320725 8.727376 2 0.547511 14.898524 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.490171297864848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5594 % Double Excitation Contribution (+/-): 0.0032 % / 2.4373 % ||T1||/||T2|| : 6.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0059 % / 99.9941 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.441096 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376525 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.321914 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376525 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.269950 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249084 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.321914 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 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= 0.320725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320721 8.727265 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.716960919822661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5594 % Double Excitation Contribution (+/-): 0.0032 % / 2.4373 % ||T1||/||T2|| : 6.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031245 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9847660850 Total MP2 energy: -8.0266543590 Total CC2 energy: -8.0268266169 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1332627 | 3.62626 | 29247.779 | 95.53 | | ^1A1 | 2 | 0.2343380 | 6.37666 | 51431.240 | 96.37 | | ^1A1 | 3 | 0.2491033 | 6.77845 | 54671.862 | 95.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1130572 | 3.07644 | 24813.177 | 99.47 | | ^3A1 | 2 | 0.2079649 | 5.65901 | 45643.027 | 99.29 | | ^3A1 | 3 | 0.2439211 | 6.63743 | 53534.500 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1696446 | 4.61626 | 37232.687 | 94.94 | | ^1B1 | 2 | 0.2544277 | 6.92333 | 55840.433 | 95.29 | | ^1B1 | 3 | 0.3341257 | 9.09202 | 73332.107 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1556267 | 4.23482 | 34156.107 | 99.34 | | ^3B1 | 2 | 0.2491600 | 6.77999 | 54684.295 | 98.96 | | ^3B1 | 3 | 0.3091576 | 8.41261 | 67852.250 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1696446 | 4.61626 | 37232.687 | 94.94 | | ^1B2 | 2 | 0.2544277 | 6.92333 | 55840.433 | 95.29 | | ^1B2 | 3 | 0.3341257 | 9.09202 | 73332.107 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1556267 | 4.23482 | 34156.107 | 99.34 | | ^3B2 | 2 | 0.2491600 | 6.77999 | 54684.295 | 98.96 | | ^3B2 | 3 | 0.3091576 | 8.41261 | 67852.250 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3288111 | 8.94741 | 72165.698 | 95.11 | | ^1A2 | 2 | 0.6526720 | 17.76011 | 143244.940 | 0.09 | | ^1A2 | 3 | 0.7377283 | 20.07461 | 161912.647 | 3.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3298328 | 8.97521 | 72389.939 | 99.14 | | ^3A2 | 2 | 0.6523627 | 17.75169 | 143177.067 | 0.00 | | ^3A2 | 3 | 0.7381094 | 20.08498 | 161996.294 | 1.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8935639300 2 ^1A1 -7.7924886414 3 ^1A1 -7.7777232828 1 ^3A1 -7.9137694643 2 ^3A1 -7.8188616835 3 ^3A1 -7.7829054836 1 ^1B1 -7.8571820130 2 ^1B1 -7.7723988832 3 ^1B1 -7.6927009504 1 ^3B1 -7.8711999412 2 ^3B1 -7.7776666345 3 ^3B1 -7.7176690132 1 ^1B2 -7.8571820130 2 ^1B2 -7.7723988832 3 ^1B2 -7.6927009504 1 ^3B2 -7.8711999412 2 ^3B2 -7.7776666345 3 ^3B2 -7.7176690132 1 ^1A2 -7.6980154981 2 ^1A2 -7.3741546406 3 ^1A2 -7.2890983079 1 ^3A2 -7.6969937806 2 ^3A2 -7.3744638934 3 ^3A2 -7.2887171834 Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0268266169 Total CCSD energy: -8.0375991117 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1243043 | 3.38249 | 27281.634 | 89.96 | | ^1A1 | 2 | 0.2263979 | 6.16060 | 49688.591 | 91.37 | | ^1A1 | 3 | 0.2430036 | 6.61246 | 53333.123 | 91.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1099240 | 2.99118 | 24125.525 | 98.63 | | ^3A1 | 2 | 0.2049714 | 5.57756 | 44986.033 | 98.34 | | ^3A1 | 3 | 0.2387774 | 6.49746 | 52405.571 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1609044 | 4.37843 | 35314.442 | 89.60 | | ^1B1 | 2 | 0.2475199 | 6.73536 | 54324.345 | 90.50 | | ^1B1 | 3 | 0.3250442 | 8.84490 | 71338.958 | 90.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1492118 | 4.06026 | 32748.197 | 98.01 | | ^3B1 | 2 | 0.2432453 | 6.61904 | 53386.182 | 97.69 | | ^3B1 | 3 | 0.3030940 | 8.24761 | 66521.448 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1609044 | 4.37843 | 35314.442 | 89.60 | | ^1B2 | 2 | 0.2475199 | 6.73536 | 54324.345 | 90.50 | | ^1B2 | 3 | 0.3250442 | 8.84490 | 71338.958 | 90.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1492118 | 4.06026 | 32748.197 | 98.01 | | ^3B2 | 2 | 0.2432453 | 6.61904 | 53386.182 | 97.69 | | ^3B2 | 3 | 0.3030940 | 8.24761 | 66521.448 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3209043 | 8.73225 | 70430.347 | 90.12 | | ^1A2 | 2 | 0.5566538 | 15.14732 | 122171.384 | 0.91 | | ^1A2 | 3 | 0.6739015 | 18.33779 | 147904.275 | 2.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3207487 | 8.72802 | 70396.197 | 97.58 | | ^3A2 | 2 | 0.5501100 | 14.96925 | 120735.179 | 0.00 | | ^3A2 | 3 | 0.6546467 | 17.81384 | 143678.345 | 0.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9132948396 2 ^1A1 -7.8112012304 3 ^1A1 -7.7945955196 1 ^3A1 -7.9276751311 2 ^3A1 -7.8326276635 3 ^3A1 -7.7988217580 1 ^1B1 -7.8766946713 2 ^1B1 -7.7900791812 3 ^1B1 -7.7125549014 1 ^3B1 -7.8883873457 2 ^3B1 -7.7943537650 3 ^3B1 -7.7345050918 1 ^1B2 -7.8766946713 2 ^1B2 -7.7900791812 3 ^1B2 -7.7125549014 1 ^3B2 -7.8883873457 2 ^3B2 -7.7943537650 3 ^3B2 -7.7345050918 1 ^1A2 -7.7166948370 2 ^1A2 -7.4809453220 3 ^1A2 -7.3636976431 1 ^3A2 -7.7168504337 2 ^3A2 -7.4874891553 3 ^3A2 -7.3829523956 Total SCF energy: -7.9847660850 Total RSTAR energy: -8.0375991117 Total CC3 energy: -8.0376820108 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1240473 | 3.37550 | 27225.228 | 89.81 | | ^1A1 | 2 | 0.2263965 | 6.16056 | 49688.297 | 91.31 | | ^1A1 | 3 | 0.2428971 | 6.60957 | 53309.757 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1098769 | 2.98990 | 24115.201 | 98.61 | | ^3A1 | 2 | 0.2049905 | 5.57807 | 44990.210 | 98.32 | | ^3A1 | 3 | 0.2387399 | 6.49644 | 52397.347 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1607818 | 4.37510 | 35287.532 | 89.49 | | ^1B1 | 2 | 0.2474326 | 6.73298 | 54305.170 | 90.41 | | ^1B1 | 3 | 0.3250200 | 8.84424 | 71333.642 | 90.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1491459 | 4.05847 | 32733.741 | 97.99 | | ^3B1 | 2 | 0.2431997 | 6.61780 | 53376.165 | 97.66 | | ^3B1 | 3 | 0.3030684 | 8.24691 | 66515.836 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1607818 | 4.37510 | 35287.532 | 89.49 | | ^1B2 | 2 | 0.2474326 | 6.73298 | 54305.170 | 90.41 | | ^1B2 | 3 | 0.3250200 | 8.84424 | 71333.642 | 90.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1491459 | 4.05847 | 32733.741 | 97.99 | | ^3B2 | 2 | 0.2431997 | 6.61780 | 53376.165 | 97.66 | | ^3B2 | 3 | 0.3030684 | 8.24691 | 66515.836 | 97.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3208638 | 8.73115 | 70421.462 | 90.04 | | ^1A2 | 2 | 0.5541461 | 15.07908 | 121621.011 | 0.88 | | ^1A2 | 3 | 0.6714113 | 18.27003 | 147357.735 | 2.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3207211 | 8.72726 | 70390.143 | 97.56 | | ^3A2 | 2 | 0.5475107 | 14.89852 | 120164.711 | 0.00 | | ^3A2 | 3 | 0.6521247 | 17.74522 | 143124.822 | 0.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9136347444 2 ^1A1 -7.8112854710 3 ^1A1 -7.7947848845 1 ^3A1 -7.9278050697 2 ^3A1 -7.8326915305 3 ^3A1 -7.7989421309 1 ^1B1 -7.8769001813 2 ^1B1 -7.7902494477 3 ^1B1 -7.7126620215 1 ^3B1 -7.8885361128 2 ^3B1 -7.7944823043 3 ^3B1 -7.7346135612 1 ^1B2 -7.8769001813 2 ^1B2 -7.7902494477 3 ^1B2 -7.7126620215 1 ^3B2 -7.8885361128 2 ^3B2 -7.7944823043 3 ^3B2 -7.7346135612 1 ^1A2 -7.7168182185 2 ^1A2 -7.4835359058 3 ^1A2 -7.3662707607 1 ^3A2 -7.7169609198 2 ^3A2 -7.4901712979 3 ^3A2 -7.3855573337 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 625.948 110.652 Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 27 seconds Total wall time used in DALTON: 1 minute 51 seconds Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare087.cluster