************************************************************************ *************** 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 17:24:14 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/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 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.40193274 Isotope 1 1 : 0.00000000 0.00000000 2.79806726 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4019327428 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.526943 0.000000 1.000000 0.000000 IC 2.526943 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 199996.17 MHz ( 6.671154 cm-1) @ Nuclear repulsion energy : 0.937500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.59226903 4.04714392 13.49981901 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.33 seconds Total CPU time used in HERMIT: 0.35 seconds Total wall time used in HERMIT: 0.08 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.481805 -0.578702 -0.170973 -0.072521 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:24:14 2019 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -7.93320032504 7.32D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.964888 @ MULPOP Li 0.66; H -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98202421786 1.58D-01 -4.88D-02 2 0 0 0 Virial theorem: -V/T = 1.997673 @ MULPOP Li 0.47; H -0.47; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98582663234 2.40D-02 -3.80D-03 2 0 0 0 Virial theorem: -V/T = 2.003751 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98596368359 3.69D-03 -1.37D-04 2 0 0 0 Virial theorem: -V/T = 2.004241 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98596972418 8.45D-04 -6.04D-06 2 0 0 0 Virial theorem: -V/T = 2.004173 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98597017153 2.24D-04 -4.47D-07 2 0 0 0 Virial theorem: -V/T = 2.004157 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98597020239 3.07D-05 -3.09D-08 2 0 0 0 Virial theorem: -V/T = 2.004153 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98597020288 1.80D-06 -4.89D-10 2 0 0 0 Virial theorem: -V/T = 2.004152 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98597020288 2.83D-07 -9.88D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.985970202877 2.83D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.45434471 -0.29596828 -0.00286616 0.07326154 0.10230677 0.18575109 0.22697628 0.30620926 0.38062658 0.41031309 0.56249237 0.71807511 0.77501329 0.81677100 0.91600649 1.04658782 1.35955750 1.58739975 2.51811110 3.67605075 3.82165671 4.61626293 2 B1 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444 0.75066266 0.75313842 0.93920898 1.29746642 3.75600534 4.33933866 3 B2 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444 0.75066266 0.75313842 0.93920898 1.29746642 3.75600534 4.33933866 4 A2 0.22697628 0.71807511 0.77501329 3.67605075 E(LUMO) : -0.00286616 au (symmetry 1) - E(HOMO) : -0.29596828 au (symmetry 1) ------------------------------------------ gap : 0.29310212 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.204 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.985970202877 @ Nuclear repulsion: 0.937500000000 @ Electronic energy: -8.923470202877 @ Final gradient norm: 0.000000282685 Date and time (Linux) : Wed Oct 9 17:24:14 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9977 -0.0062 0.0244 -0.0010 -0.0728 -0.0431 0.0000 2 Li :s -0.0082 0.6183 -0.2523 0.2065 -1.0217 -0.6105 0.0000 3 Li :s -0.0019 -0.0791 0.3859 -0.0987 -1.2395 -0.6096 -0.0000 4 Li :s 0.0054 -0.2054 -0.9666 0.2814 3.0996 0.9228 -0.0000 5 Li :pz -0.0817 0.5739 0.3710 -0.1003 0.3598 0.2100 -0.0000 6 Li :pz 0.0391 -0.2137 -0.0634 -1.0975 0.3774 -1.3506 0.0000 7 Li :pz 0.0321 -0.2001 0.3414 1.4552 -0.2787 0.4422 0.0000 8 Li :dxx 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 0.1179 9 Li :dyy 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 -0.1179 10 Li :dzz -0.0042 0.0110 -0.0167 0.0344 0.0972 -0.0394 -0.0000 11 Li :dxx -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 -0.5797 12 Li :dyy -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 0.5797 13 Li :dzz -0.0002 -0.0021 0.0207 -0.0856 -0.3501 0.3268 -0.0000 14 Li :fxxz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 0.0238 15 Li :fyyz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 -0.0238 16 Li :fzzz 0.0005 0.0005 0.0016 0.0382 -0.0000 0.0447 -0.0000 17 H :s -0.0036 0.6992 0.1188 -0.2113 -0.1019 0.3272 -0.0000 18 H :s 0.0170 -0.0664 -0.0057 0.0370 0.0980 -0.2720 0.0000 19 H :s 0.0052 0.0583 0.0365 0.0225 -0.2014 0.4481 0.0000 21 H :pz -0.0069 -0.0100 -0.0008 0.0312 0.0385 -0.0252 -0.0000 24 H :dzz -0.0002 0.0012 0.0001 -0.0028 -0.0064 0.0156 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0125 0.1280 -0.1169 0.0554 0.0000 2 Li :s 0.2584 0.0209 0.4273 -0.2200 0.0000 3 Li :s 1.6920 1.9081 0.6735 1.0045 0.0000 4 Li :s 0.1942 -1.2548 1.5255 0.0379 -0.0000 5 Li :pz -1.5755 2.7065 2.0107 -0.5929 -0.0000 6 Li :pz 4.8143 -0.3920 -0.8328 1.6851 -0.0000 7 Li :pz -0.2312 -0.8757 -0.4791 0.1260 0.0000 8 Li :dxx 0.0824 -0.1176 0.1980 -0.3011 0.6225 9 Li :dyy 0.0824 -0.1176 0.1980 -0.3011 -0.6225 10 Li :dzz -0.1049 -0.3368 0.2420 0.3999 -0.0000 11 Li :dxx -0.3979 0.2158 -0.6692 0.2412 -0.4024 12 Li :dyy -0.3979 0.2158 -0.6692 0.2412 0.4024 13 Li :dzz 1.2011 1.4697 -0.0853 0.1575 0.0000 14 Li :fxxz -0.1056 0.1303 0.0956 -0.0430 -0.2631 15 Li :fyyz -0.1056 0.1303 0.0956 -0.0430 0.2631 16 Li :fzzz -0.0894 0.1273 0.1315 -0.0047 -0.0000 17 H :s -0.3825 -0.3400 -0.1686 -0.0215 -0.0000 18 H :s 0.4975 0.5143 0.5101 1.4178 0.0000 19 H :s -3.8950 -3.5489 -2.5055 -2.8897 0.0000 20 H :pz -0.0020 -0.0081 -0.0271 -0.0258 0.0000 21 H :pz 0.0044 -0.0204 0.1176 0.2243 -0.0000 22 H :dxx -0.0158 -0.0234 -0.0276 -0.0579 0.0020 23 H :dyy -0.0158 -0.0234 -0.0276 -0.0579 -0.0020 24 H :dzz -0.0164 -0.0126 -0.0244 -0.0679 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3653 0.3548 0.3509 -3.6633 -0.2676 0.0000 0.1399 2 Li :px -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536 3 Li :px 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319 4 Li :dxz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296 5 Li :dxz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306 6 Li :fxxx 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131 7 Li :fxyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131 8 Li :fxzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727 9 H :px 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009 10 H :px 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148 11 H :dxz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302 Orbital 8 9 10 1 Li :px -5.8799 -0.2543 -0.4288 2 Li :px 1.5923 0.1950 0.3213 3 Li :px 2.6804 0.0842 0.1359 4 Li :dxz -0.0005 -0.6766 -0.2927 5 Li :dxz 0.0122 -0.0855 0.1537 6 Li :fxxx 0.4330 0.0566 0.0149 7 Li :fxyy 0.4330 0.0566 0.0149 8 Li :fxzz 0.4338 -0.5770 -0.1070 9 H :px 0.0017 -0.1258 0.3603 10 H :px -0.0066 1.5596 -0.0156 11 H :dxz 0.0080 -0.0013 -0.9822 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3653 0.3548 0.3509 -3.6633 -0.2676 -0.0000 0.1399 2 Li :py -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536 3 Li :py 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319 4 Li :dyz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296 5 Li :dyz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306 6 Li :fxxy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131 7 Li :fyyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131 8 Li :fyzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727 9 H :py 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009 10 H :py 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148 11 H :dyz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302 Orbital 8 9 10 1 Li :py -5.8799 -0.2543 -0.4288 2 Li :py 1.5923 0.1950 0.3213 3 Li :py 2.6804 0.0842 0.1359 4 Li :dyz -0.0005 -0.6766 -0.2927 5 Li :dyz 0.0122 -0.0855 0.1537 6 Li :fxxy 0.4330 0.0566 0.0149 7 Li :fyyy 0.4330 0.0566 0.0149 8 Li :fyzz 0.4338 -0.5770 -0.1070 9 H :py 0.0017 -0.1258 0.3603 10 H :py -0.0066 1.5596 -0.0156 11 H :dyz 0.0080 -0.0013 -0.9822 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2357 -1.2450 -0.7574 -0.0640 2 Li :dxy 1.1594 0.8048 0.4332 0.0011 3 Li :fxyz -0.0475 0.5261 -0.8498 -0.1392 4 H :dxy 0.0006 -0.0041 0.0029 1.0121 Total CPU time used in SIRIUS : 0.27 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:14 2019 Host name : nazare086.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 : -8.0280204679517535 Iter. 1: Coupled cluster CC2 energy : -8.0280164996735017 Iter. 2: Coupled cluster CC2 energy : -8.0281776893721979 Iter. 3: Coupled cluster CC2 energy : -8.0281847732559921 Iter. 4: Coupled cluster CC2 energy : -8.0281805325175029 Iter. 5: Coupled cluster CC2 energy : -8.0281819978973861 Iter. 6: Coupled cluster CC2 energy : -8.0281821082709186 Iter. 7: Coupled cluster CC2 energy : -8.0281820554334011 Iter. 8: Coupled cluster CC2 energy : -8.0281820571950924 CC2 energy converged to within 0.10D-07 is -8.028182057195 Final 2-norm of the CC vector function: 4.30306710D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9859702029 Total MP2 energy: -8.0280204680 Total CC2 energy: -8.0281820572 +--------------------------------------------+ ! 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 0.1360850195 3.7030617499 2 0.2362030210 6.4274111550 3 0.2519148081 6.8549506315 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.892097037730414 @@ 1 2 -7.791979036230542 @@ 1 3 -7.776267249089474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6353 % Double Excitation Contribution : 4.3647 % ||T1||/||T2|| : 4.6810 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 | | 0.915518 | | 1 1 | 2 2 | 24 | | -0.209326 | | 1 1 | 3 2 | 25 | | 0.249847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.096925 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.115188 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.078975 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.043126 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.074380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4032 % Double Excitation Contribution : 3.5968 % ||T1||/||T2|| : 5.1771 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 | | 0.843081 | | 1 1 | 3 2 | 25 | | 0.492110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.056781 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.088977 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.081072 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.051112 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.043267 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.059951 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.038747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6391 % Double Excitation Contribution : 4.3609 % ||T1||/||T2|| : 4.6830 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 | | -0.332183 | | 1 1 | 2 2 | 24 | | -0.434524 | | 1 1 | 3 2 | 25 | | 0.794684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.041986 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.103091 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.050674 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.078829 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.046489 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068975 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.044112 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.070100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041766 -------------------------- 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 0.1163419493 3.1658254809 2 0.2102589302 5.7214365320 3 0.2477318862 6.7411275369 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911840107941063 @@ 1 2 -7.817923127039769 @@ 1 3 -7.780450170980273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4703 % Double Excitation Contribution (+/-): 0.0043 % / 0.5253 % ||T1||/||T2|| : 13.7039 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 | | 0.867316 | | 1 1 | 2 2 | 24 | | -0.361879 | | 1 1 | 4 2 | 26 | | 0.243974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.029648 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.015059 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031777 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.018278 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3022 % Double Excitation Contribution (+/-): 0.0016 % / 0.6962 % ||T1||/||T2|| : 11.9291 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 | | 0.287662 | | 1 1 | 2 2 | 24 | | 0.754625 | | 1 1 | 3 2 | 25 | | 0.502281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048798 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.022628 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.021550 | | 1 1 1 1 | 8 2 2 2 | 30 24 | (-) 459 | 0.016863 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029615 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.019314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.0024 % / 0.9833 % ||T1||/||T2|| : 10.0225 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 | | -0.384063 | | 1 1 | 2 2 | 24 | | -0.267302 | | 1 1 | 3 2 | 25 | | 0.747315 | | 1 1 | 4 2 | 26 | | 0.409148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045178 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026787 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032772 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041279 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032901 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 ******************************************************************************* -------------------------- 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 0.1723883500 4.6909256251 2 0.2572354452 6.9997325314 3 0.3366877827 9.1617406149 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855793707198529 @@ 2 2 -7.770946612008533 @@ 2 3 -7.691494274458327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0477 % Double Excitation Contribution : 4.9523 % ||T1||/||T2|| : 4.3809 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 | | 0.842080 | | 2 1 | 2 2 | 13 | | 0.465156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.093373 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.096142 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.080568 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.073715 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.054773 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046347 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3706 % Double Excitation Contribution : 4.6294 % ||T1||/||T2|| : 4.5388 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 | | -0.485808 | | 2 1 | 2 2 | 13 | | 0.824066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051040 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.065857 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.083748 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087369 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079190 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9978 % Double Excitation Contribution : 4.0022 % ||T1||/||T2|| : 4.8976 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 | | 0.966272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.040131 | | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.070238 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086121 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.073118 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.060605 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.078923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040011 ******************************************************************************* -------------------------- 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 0.1576747939 4.2905493977 2 0.2514934415 6.8434846636 3 0.3120211044 8.4905261543 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870507263269670 @@ 2 2 -7.776688615672594 @@ 2 3 -7.716160952763126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3605 % Double Excitation Contribution (+/-): 0.0035 % / 0.6361 % ||T1||/||T2|| : 12.4647 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 | | 0.786742 | | 2 1 | 2 2 | 13 | | 0.529279 | | 2 1 | 3 2 | 14 | | 0.275382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.030208 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.035653 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027090 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.018333 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031403 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016393 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.015994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.0027 % / 1.0255 % ||T1||/||T2|| : 9.8110 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 | | -0.596553 | | 2 1 | 2 2 | 13 | | 0.740517 | | 2 1 | 3 2 | 14 | | 0.219786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033641 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039714 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027482 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028447 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.032568 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036262 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026055 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.028642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2254 % Double Excitation Contribution (+/-): 0.0027 % / 0.7718 % ||T1||/||T2|| : 11.3182 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 | | -0.335581 | | 2 1 | 3 2 | 14 | | 0.920645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.017785 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021988 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019984 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018109 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.037217 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037669 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029350 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017602 ******************************************************************************* -------------------------- 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 0.1723883500 4.6909256251 2 0.2572354452 6.9997325314 3 0.3366877827 9.1617406149 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855793707198529 @@ 3 2 -7.770946612008534 @@ 3 3 -7.691494274458327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0477 % Double Excitation Contribution : 4.9523 % ||T1||/||T2|| : 4.3809 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 | | 0.842080 | | 3 1 | 2 2 | 13 | | 0.465156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.093373 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.096142 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.080568 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.073715 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.054773 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046347 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3706 % Double Excitation Contribution : 4.6294 % ||T1||/||T2|| : 4.5388 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 | | -0.485808 | | 3 1 | 2 2 | 13 | | 0.824066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051040 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.065857 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.083748 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087369 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079190 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9978 % Double Excitation Contribution : 4.0022 % ||T1||/||T2|| : 4.8976 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 | | 0.966272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.040131 | | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.070238 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086121 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.073118 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.060605 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.078923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040011 ******************************************************************************* -------------------------- 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 0.1576747939 4.2905493977 2 0.2514934415 6.8434846636 3 0.3120211044 8.4905261543 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870507263269670 @@ 3 2 -7.776688615672594 @@ 3 3 -7.716160952763127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3605 % Double Excitation Contribution (+/-): 0.0035 % / 0.6361 % ||T1||/||T2|| : 12.4647 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 | | 0.786742 | | 3 1 | 2 2 | 13 | | 0.529279 | | 3 1 | 3 2 | 14 | | 0.275382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.030208 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.035653 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027090 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.018333 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031403 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016393 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.015994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.0027 % / 1.0255 % ||T1||/||T2|| : 9.8110 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 | | -0.596553 | | 3 1 | 2 2 | 13 | | 0.740517 | | 3 1 | 3 2 | 14 | | 0.219786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033641 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039714 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027482 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028447 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.032568 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036262 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026055 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.028642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2254 % Double Excitation Contribution (+/-): 0.0027 % / 0.7718 % ||T1||/||T2|| : 11.3182 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 | | -0.335581 | | 3 1 | 3 2 | 14 | | 0.920645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.017785 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021988 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019984 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018109 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.037217 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037669 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029350 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017602 ******************************************************************************* -------------------------- 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.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3314661724 9.0196533711 2 0.6593776607 17.9425788646 3 0.7447725804 20.2662928355 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.696715884746063 @@ 4 2 -7.368804396501845 @@ 4 3 -7.283409476750035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2012 % Double Excitation Contribution : 4.7988 % ||T1||/||T2|| : 4.4540 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 | | 0.972892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.096606 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.100488 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.093412 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.046425 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.081192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0837 % Double Excitation Contribution : 99.9163 % ||T1||/||T2|| : 0.0289 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 | | 0.028708 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005785 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0856 % Double Excitation Contribution : 95.9144 % ||T1||/||T2|| : 0.2064 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 | | 0.050172 | | 4 1 | 2 2 | 6 | | 0.149831 | | 4 1 | 3 2 | 7 | | 0.126050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.690925 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.690915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.040426 Printed all double excitations greater than 0.195872 ******************************************************************************* -------------------------- 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 0.3323970168 9.0449829335 2 0.6590824937 17.9345469621 3 0.7452926214 20.2804438707 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.695785040426571 @@ 4 2 -7.369099563497466 @@ 4 3 -7.282889435759115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1559 % Double Excitation Contribution (+/-): 0.0024 % / 0.8417 % ||T1||/||T2|| : 10.8384 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 | | 0.992241 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.041159 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.045627 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.037971 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.023709 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.040952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 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 : 20.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4557 % Double Excitation Contribution (+/-): 0.0001 % / 97.5443 % ||T1||/||T2|| : 0.1587 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 | | 0.128609 | | 4 1 | 3 2 | 7 | | 0.089427 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.698310 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.698293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.031341 Printed all double excitations greater than 0.197529 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 : -8.0281820571950924 Iter. 1: Coupled cluster CCSD energy : -8.0355930000608424 Iter. 2: Coupled cluster CCSD energy : -8.0387632802835061 Iter. 3: Coupled cluster CCSD energy : -8.0388284167463802 Iter. 4: Coupled cluster CCSD energy : -8.0388455116969020 Iter. 5: Coupled cluster CCSD energy : -8.0388642564536923 Iter. 6: Coupled cluster CCSD energy : -8.0388703407474829 Iter. 7: Coupled cluster CCSD energy : -8.0388704873297243 Iter. 8: Coupled cluster CCSD energy : -8.0388707481591588 Iter. 9: Coupled cluster CCSD energy : -8.0388706465596584 Iter. 10: Coupled cluster CCSD energy : -8.0388705991971392 Iter. 11: Coupled cluster CCSD energy : -8.0388705896489547 CCSD energy converged to within 0.10D-07 is -8.038870589649 Final 2-norm of the CC vector function: 8.22893856D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0281820572 Total CCSD energy: -8.0388705896 +--------------------------------------------+ ! 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 0.1272397190 3.4623688796 2 0.2283474322 6.2136497115 3 0.2459212689 6.6918581338 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911630870682738 @@ 1 2 -7.810523157428891 @@ 1 3 -7.792949320733887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2316 % Double Excitation Contribution : 9.7684 % ||T1||/||T2|| : 3.0393 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 | | 0.884095 | | 1 1 | 2 2 | 24 | | -0.216125 | | 1 1 | 3 2 | 25 | | 0.246339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.113210 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.156151 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.133269 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.078722 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.136979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5479 % Double Excitation Contribution : 8.4521 % ||T1||/||T2|| : 3.2911 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 | | 0.809415 | | 1 1 | 3 2 | 25 | | 0.496963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084351 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118216 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098822 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090824 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079277 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114434 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191361 Printed all double excitations greater than 0.058145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4346 % Double Excitation Contribution : 8.5654 % ||T1||/||T2|| : 3.2672 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 | | -0.342536 | | 1 1 | 2 2 | 24 | | -0.436913 | | 1 1 | 3 2 | 25 | | 0.761053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.110326 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.063498 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.101380 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.074661 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.070963 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101766 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.067463 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.120746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191243 Printed all double excitations greater than 0.058533 -------------------------- 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 0.1131733788 3.0796042922 2 0.2072536006 5.6396573549 3 0.2424405907 6.5971440606 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.925697210872344 @@ 1 2 -7.831616989047334 @@ 1 3 -7.796429998988529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6506 % Double Excitation Contribution (+/-): 0.0064 % / 1.3430 % ||T1||/||T2|| : 8.5504 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 | | 0.874328 | | 1 1 | 2 2 | 24 | | -0.341699 | | 1 1 | 4 2 | 26 | | 0.224233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041433 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047132 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.031894 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3756 % Double Excitation Contribution (+/-): 0.0019 % / 1.6225 % ||T1||/||T2|| : 7.7822 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 | | 0.229344 | | 1 1 | 2 2 | 24 | | 0.766488 | | 1 1 | 3 2 | 25 | | 0.508749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063135 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033629 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026709 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031551 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049155 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028337 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8138 % Double Excitation Contribution (+/-): 0.0033 % / 2.1829 % ||T1||/||T2|| : 6.6889 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 | | -0.385367 | | 1 1 | 2 2 | 24 | | -0.307514 | | 1 1 | 3 2 | 25 | | 0.749794 | | 1 1 | 4 2 | 26 | | 0.368646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050894 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.039539 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.045628 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035573 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056842 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052091 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032412 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029572 ******************************************************************************* -------------------------- 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 0.1637754555 4.4565568437 2 0.2504457426 6.8149753245 3 0.3277028711 8.9172487328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.875095134150930 @@ 2 2 -7.788424847091046 @@ 2 3 -7.711167718526015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8682 % Double Excitation Contribution : 10.1318 % ||T1||/||T2|| : 2.9782 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 | | 0.807179 | | 2 1 | 2 2 | 13 | | 0.467964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.108443 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.122396 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113978 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073470 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128340 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069623 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071689 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078901 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189598 Printed all double excitations greater than 0.063661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7338 % Double Excitation Contribution : 9.2662 % ||T1||/||T2|| : 3.1292 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 | | -0.498251 | | 2 1 | 2 2 | 13 | | 0.787299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076888 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074474 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.103727 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.113512 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.114890 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068100 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190509 Printed all double excitations greater than 0.060881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6520 % Double Excitation Contribution : 9.3480 % ||T1||/||T2|| : 3.1141 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 | | 0.935166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.108470 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.136763 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.123468 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098301 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190423 Printed all double excitations greater than 0.061149 ******************************************************************************* -------------------------- 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 0.1514886220 4.1222150957 2 0.2457649226 6.6876037348 3 0.3059870922 8.3263323285 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.887381967684702 @@ 2 2 -7.793105667026733 @@ 2 3 -7.732883497471488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0874 % Double Excitation Contribution (+/-): 0.0054 % / 1.9073 % ||T1||/||T2|| : 7.1613 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 | | 0.782726 | | 2 1 | 2 2 | 13 | | 0.530604 | | 2 1 | 3 2 | 14 | | 0.261653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.045672 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053406 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047679 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032411 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057658 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028860 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032338 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032141 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7533 % Double Excitation Contribution (+/-): 0.0039 % / 2.2428 % ||T1||/||T2|| : 6.5961 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 | | -0.591567 | | 2 1 | 2 2 | 13 | | 0.741144 | | 2 1 | 3 2 | 14 | | 0.199267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037944 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046189 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038286 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048498 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045008 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.051928 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045590 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030495 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9835 % Double Excitation Contribution (+/-): 0.0035 % / 2.0130 % ||T1||/||T2|| : 6.9707 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 | | -0.300691 | | 2 1 | 3 2 | 14 | | 0.926550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030765 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057239 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060108 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051331 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030058 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028401 ******************************************************************************* -------------------------- 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 0.1637754555 4.4565568437 2 0.2504457426 6.8149753245 3 0.3277028711 8.9172487328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.875095134150931 @@ 3 2 -7.788424847091046 @@ 3 3 -7.711167718526014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8682 % Double Excitation Contribution : 10.1318 % ||T1||/||T2|| : 2.9782 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 | | 0.807179 | | 3 1 | 2 2 | 13 | | 0.467964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.108443 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.122396 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113978 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073470 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128340 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069623 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071689 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078901 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189598 Printed all double excitations greater than 0.063661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7338 % Double Excitation Contribution : 9.2662 % ||T1||/||T2|| : 3.1292 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 | | -0.498251 | | 3 1 | 2 2 | 13 | | 0.787299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076888 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074474 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.103727 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.113512 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.114890 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068100 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190509 Printed all double excitations greater than 0.060881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6520 % Double Excitation Contribution : 9.3480 % ||T1||/||T2|| : 3.1141 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 | | 0.935166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.108470 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.136763 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.123468 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098301 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190423 Printed all double excitations greater than 0.061149 ******************************************************************************* -------------------------- 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 0.1514886220 4.1222150957 2 0.2457649226 6.6876037348 3 0.3059870922 8.3263323285 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.887381967684704 @@ 3 2 -7.793105667026733 @@ 3 3 -7.732883497471489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0874 % Double Excitation Contribution (+/-): 0.0054 % / 1.9073 % ||T1||/||T2|| : 7.1613 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 | | 0.782726 | | 3 1 | 2 2 | 13 | | 0.530604 | | 3 1 | 3 2 | 14 | | 0.261653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.045672 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053406 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047679 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032411 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057658 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028860 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032338 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032141 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7533 % Double Excitation Contribution (+/-): 0.0039 % / 2.2428 % ||T1||/||T2|| : 6.5961 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 | | -0.591567 | | 3 1 | 2 2 | 13 | | 0.741144 | | 3 1 | 3 2 | 14 | | 0.199267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037944 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046189 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038286 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048498 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045008 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.051928 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045590 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030495 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9835 % Double Excitation Contribution (+/-): 0.0035 % / 2.0130 % ||T1||/||T2|| : 6.9707 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 | | -0.300691 | | 3 1 | 3 2 | 14 | | 0.926550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030765 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057239 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060108 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051331 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030058 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028401 ******************************************************************************* -------------------------- 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 0.3236462952 8.8068636878 2 0.5612677541 15.2728725026 3 0.6791368265 18.4802531167 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.715224294414012 @@ 4 2 -7.477602835509096 @@ 4 3 -7.359733763159701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3456 % Double Excitation Contribution : 9.6544 % ||T1||/||T2|| : 3.0591 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 | | 0.947466 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.120844 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.137844 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129072 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083443 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.146833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.190101 Printed all double excitations greater than 0.062143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0155 % Double Excitation Contribution : 98.9845 % ||T1||/||T2|| : 0.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.022192 | | 4 1 | 3 2 | 7 | | -0.097897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424214 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371755 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.303808 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371754 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.268427 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.236247 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.303807 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.236247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.020155 Printed all double excitations greater than 0.198982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7002 % Double Excitation Contribution : 97.2998 % ||T1||/||T2|| : 0.1666 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 | | -0.048346 | | 4 1 | 3 2 | 7 | | -0.156127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.527032 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.524086 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.315699 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.315703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8823 Printed all single excitations greater than 0.032864 Printed all double excitations greater than 0.197281 ******************************************************************************* -------------------------- 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 0.3234879275 8.8025542837 2 0.5544564744 15.0875281534 3 0.6601976806 17.9648927402 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.715382662105157 @@ 4 2 -7.484414115218915 @@ 4 3 -7.378672909091027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6557 % Double Excitation Contribution (+/-): 0.0032 % / 2.3412 % ||T1||/||T2|| : 6.4541 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 | | 0.984708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.061750 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.070705 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065327 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.042993 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.030623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0064 % / 99.9936 % ||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 | -0.428189 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376262 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.318050 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376262 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.279933 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253513 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.318050 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 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 : 17.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5004 % Double Excitation Contribution (+/-): 0.0039 % / 99.4957 % ||T1||/||T2|| : 0.0709 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 | | 0.049628 | | 4 1 | 3 2 | 7 | | 0.048426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.521023 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.372360 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.206887 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.521023 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.372360 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.206887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.014148 Printed all double excitations greater than 0.199499 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 : -8.0388705896489547 Iter. 1: Coupled cluster CC3 energy : -8.0389343816755350 Iter. 2: Coupled cluster CC3 energy : -8.0389467014040132 Iter. 3: Coupled cluster CC3 energy : -8.0389528249991500 Iter. 4: Coupled cluster CC3 energy : -8.0389544520996328 Iter. 5: Coupled cluster CC3 energy : -8.0389543419028602 Iter. 6: Coupled cluster CC3 energy : -8.0389542080001739 Iter. 7: Coupled cluster CC3 energy : -8.0389542333396857 Iter. 8: Coupled cluster CC3 energy : -8.0389542528174651 Iter. 9: Coupled cluster CC3 energy : -8.0389542545611121 CC3 energy converged to within 0.10D-07 is -8.038954254561 Final 2-norm of the CC vector function: 1.63250306D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0388705896 Total CC3 energy: -8.0389542546 +--------------------------------------------+ ! 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= 0.245921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1269770896 3.4552223705 2 0.2283431637 6.2135335583 3 0.2458156240 6.6889833884 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911977164978618 @@ 1 2 -7.810611090891360 @@ 1 3 -7.793138630601915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0836 % Double Excitation Contribution : 9.9164 % ||T1||/||T2|| : 3.0140 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 | | 0.882977 | | 1 1 | 2 2 | 24 | | -0.216558 | | 1 1 | 3 2 | 25 | | 0.246799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.189825 Printed all double excitations greater than 0.062981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4907 % Double Excitation Contribution : 8.5093 % ||T1||/||T2|| : 3.2790 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 | | 0.809138 | | 1 1 | 3 2 | 25 | | 0.496795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084966 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118785 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098900 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091256 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114690 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191302 Printed all double excitations greater than 0.058341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3360 % Double Excitation Contribution : 8.6640 % ||T1||/||T2|| : 3.2469 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 | | -0.343781 | | 1 1 | 2 2 | 24 | | -0.435555 | | 1 1 | 3 2 | 25 | | 0.760600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.111169 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.063849 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.102321 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.075169 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.071166 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102548 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.067795 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.121244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058869 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= 0.245816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126977 3.455223 2 0.228343 6.213534 3 0.245816 6.688983 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 -7.793138627489780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0836 % Double Excitation Contribution : 9.9164 % ||T1||/||T2|| : 3.0140 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 | | 0.882977 | | 1 1 | 2 2 | 24 | | -0.216558 | | 1 1 | 3 2 | 25 | | 0.246799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.189825 Printed all double excitations greater than 0.062981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4907 % Double Excitation Contribution : 8.5093 % ||T1||/||T2|| : 3.2790 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 | | 0.809138 | | 1 1 | 3 2 | 25 | | 0.496795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084966 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118785 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098900 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091256 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114690 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191302 Printed all double excitations greater than 0.058341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3360 % Double Excitation Contribution : 8.6640 % ||T1||/||T2|| : 3.2469 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 | | -0.343781 | | 1 1 | 2 2 | 24 | | -0.435555 | | 1 1 | 3 2 | 25 | | 0.760600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.111169 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.063849 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.102321 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.075169 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.071166 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102548 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.067795 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.121244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058869 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= 0.228343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126978 3.455248 2 0.228343 6.213536 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 -7.810610987423482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0836 % Double Excitation Contribution : 9.9164 % ||T1||/||T2|| : 3.0140 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 | | 0.882977 | | 1 1 | 2 2 | 24 | | -0.216557 | | 1 1 | 3 2 | 25 | | 0.246799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.189825 Printed all double excitations greater than 0.062981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4907 % Double Excitation Contribution : 8.5093 % ||T1||/||T2|| : 3.2790 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 | | 0.809138 | | 1 1 | 3 2 | 25 | | 0.496794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084966 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118785 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098900 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091256 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114690 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191302 Printed all double excitations greater than 0.058341 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126983 3.455392 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 -7.911970914932867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0836 % Double Excitation Contribution : 9.9164 % ||T1||/||T2|| : 3.0140 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 | | 0.882977 | | 1 1 | 2 2 | 24 | | -0.216557 | | 1 1 | 3 2 | 25 | | 0.246799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.189825 Printed all double excitations greater than 0.062981 -------------------------- 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= 0.242441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1131298062 3.0784186225 2 0.2072728643 5.6401815466 3 0.2423981390 6.5959888930 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.925824448345319 @@ 1 2 -7.831681390267993 @@ 1 3 -7.796556115528525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.0068 % / 1.3596 % ||T1||/||T2|| : 8.4964 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 | | 0.874264 | | 1 1 | 2 2 | 24 | | -0.341511 | | 1 1 | 4 2 | 26 | | 0.223838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3592 % Double Excitation Contribution (+/-): 0.0020 % / 1.6388 % ||T1||/||T2|| : 7.7424 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 | | 0.228229 | | 1 1 | 2 2 | 24 | | 0.766428 | | 1 1 | 3 2 | 25 | | 0.509035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063568 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033908 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026884 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031665 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049245 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028559 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7888 % Double Excitation Contribution (+/-): 0.0035 % / 2.2077 % ||T1||/||T2|| : 6.6502 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 | | -0.385854 | | 1 1 | 2 2 | 24 | | -0.308306 | | 1 1 | 3 2 | 25 | | 0.749835 | | 1 1 | 4 2 | 26 | | 0.367237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051271 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040084 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.045835 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035677 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.057217 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052390 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032602 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029740 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= 0.242398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113130 3.078419 2 0.207273 5.640182 3 0.242398 6.595989 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 -7.796556116164311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.0068 % / 1.3596 % ||T1||/||T2|| : 8.4964 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 | | 0.874264 | | 1 1 | 2 2 | 24 | | -0.341511 | | 1 1 | 4 2 | 26 | | 0.223838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3592 % Double Excitation Contribution (+/-): 0.0020 % / 1.6388 % ||T1||/||T2|| : 7.7424 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 | | 0.228229 | | 1 1 | 2 2 | 24 | | 0.766428 | | 1 1 | 3 2 | 25 | | 0.509035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063568 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033908 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026884 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031665 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049245 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028559 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7888 % Double Excitation Contribution (+/-): 0.0035 % / 2.2077 % ||T1||/||T2|| : 6.6502 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 | | -0.385854 | | 1 1 | 2 2 | 24 | | -0.308306 | | 1 1 | 3 2 | 25 | | 0.749835 | | 1 1 | 4 2 | 26 | | 0.367237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051271 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040084 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.045835 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035677 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.057217 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052390 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032602 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029740 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= 0.207273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113129 3.078407 2 0.207272 5.640168 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.831681903069776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.0068 % / 1.3596 % ||T1||/||T2|| : 8.4964 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 | | 0.874264 | | 1 1 | 2 2 | 24 | | -0.341511 | | 1 1 | 4 2 | 26 | | 0.223838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3592 % Double Excitation Contribution (+/-): 0.0020 % / 1.6388 % ||T1||/||T2|| : 7.7424 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 | | 0.228228 | | 1 1 | 2 2 | 24 | | 0.766429 | | 1 1 | 3 2 | 25 | | 0.509035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063568 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033908 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026884 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031665 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049245 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028559 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025619 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113128 3.078375 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 -7.925826042875446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.0068 % / 1.3596 % ||T1||/||T2|| : 8.4964 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 | | 0.874264 | | 1 1 | 2 2 | 24 | | -0.341511 | | 1 1 | 4 2 | 26 | | 0.223838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 ******************************************************************************* -------------------------- 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= 0.327703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1636473364 4.4530705466 2 0.2503566664 6.8125514386 3 0.3276773491 8.9165542436 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.875306918127650 @@ 2 2 -7.788597588175088 @@ 2 3 -7.711276905447704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806136 | | 2 1 | 2 2 | 13 | | 0.468536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6415 % Double Excitation Contribution : 9.3585 % ||T1||/||T2|| : 3.1121 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 | | -0.499147 | | 2 1 | 2 2 | 13 | | 0.786111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190412 Printed all double excitations greater than 0.061183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5728 % Double Excitation Contribution : 9.4272 % ||T1||/||T2|| : 3.0996 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 | | 0.934810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190340 Printed all double excitations greater than 0.061407 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= 0.327677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163647 4.453071 2 0.250357 6.812551 3 0.327677 8.916554 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 -7.711276904989453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806136 | | 2 1 | 2 2 | 13 | | 0.468536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6415 % Double Excitation Contribution : 9.3585 % ||T1||/||T2|| : 3.1121 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 | | -0.499147 | | 2 1 | 2 2 | 13 | | 0.786111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190412 Printed all double excitations greater than 0.061183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5728 % Double Excitation Contribution : 9.4272 % ||T1||/||T2|| : 3.0996 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 | | 0.934810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190340 Printed all double excitations greater than 0.061407 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= 0.250357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163650 4.453152 2 0.250359 6.812614 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 -7.788595274969403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806146 | | 2 1 | 2 2 | 13 | | 0.468521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6415 % Double Excitation Contribution : 9.3585 % ||T1||/||T2|| : 3.1121 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 | | -0.499132 | | 2 1 | 2 2 | 13 | | 0.786120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077331 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074765 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104637 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114109 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115517 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190412 Printed all double excitations greater than 0.061183 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163654 4.453241 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 -7.875300667311273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806146 | | 2 1 | 2 2 | 13 | | 0.468521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 ******************************************************************************* -------------------------- 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= 0.305987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1514257065 4.1205030789 2 0.2457210786 6.6864106773 3 0.3059609902 8.3256220576 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.887528548059053 @@ 2 2 -7.793233175996262 @@ 2 3 -7.732993264362114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9292 % ||T1||/||T2|| : 7.1192 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 | | 0.782311 | | 2 1 | 2 2 | 13 | | 0.531006 | | 2 1 | 3 2 | 14 | | 0.261466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7299 % Double Excitation Contribution (+/-): 0.0042 % / 2.2659 % ||T1||/||T2|| : 6.5614 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 | | -0.592012 | | 2 1 | 2 2 | 13 | | 0.740741 | | 2 1 | 3 2 | 14 | | 0.198626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9606 % Double Excitation Contribution (+/-): 0.0037 % / 2.0357 % ||T1||/||T2|| : 6.9307 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 | | -0.299799 | | 2 1 | 3 2 | 14 | | 0.926717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 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= 0.305961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151426 4.120503 2 0.245721 6.686411 3 0.305961 8.325622 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 -7.732993264780792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9292 % ||T1||/||T2|| : 7.1192 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 | | 0.782311 | | 2 1 | 2 2 | 13 | | 0.531006 | | 2 1 | 3 2 | 14 | | 0.261466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7299 % Double Excitation Contribution (+/-): 0.0042 % / 2.2659 % ||T1||/||T2|| : 6.5614 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 | | -0.592012 | | 2 1 | 2 2 | 13 | | 0.740741 | | 2 1 | 3 2 | 14 | | 0.198626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9606 % Double Excitation Contribution (+/-): 0.0037 % / 2.0357 % ||T1||/||T2|| : 6.9307 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 | | -0.299799 | | 2 1 | 3 2 | 14 | | 0.926717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 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= 0.245721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151425 4.120489 2 0.245720 6.686389 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 -7.793233957615272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9293 % ||T1||/||T2|| : 7.1192 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 | | 0.782314 | | 2 1 | 2 2 | 13 | | 0.531002 | | 2 1 | 3 2 | 14 | | 0.261465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7299 % Double Excitation Contribution (+/-): 0.0042 % / 2.2659 % ||T1||/||T2|| : 6.5614 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 | | -0.592007 | | 2 1 | 2 2 | 13 | | 0.740744 | | 2 1 | 3 2 | 14 | | 0.198628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046439 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038486 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045429 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030645 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030134 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151424 4.120469 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 -7.887529804016717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9293 % ||T1||/||T2|| : 7.1192 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 | | 0.782314 | | 2 1 | 2 2 | 13 | | 0.531002 | | 2 1 | 3 2 | 14 | | 0.261465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 ******************************************************************************* -------------------------- 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= 0.327703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1636473364 4.4530705466 2 0.2503566664 6.8125514386 3 0.3276773491 8.9165542436 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.875306918127650 @@ 3 2 -7.788597588175088 @@ 3 3 -7.711276905447705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806136 | | 3 1 | 2 2 | 13 | | 0.468536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6415 % Double Excitation Contribution : 9.3585 % ||T1||/||T2|| : 3.1121 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 | | -0.499147 | | 3 1 | 2 2 | 13 | | 0.786111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190412 Printed all double excitations greater than 0.061183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5728 % Double Excitation Contribution : 9.4272 % ||T1||/||T2|| : 3.0996 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 | | 0.934810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190340 Printed all double excitations greater than 0.061407 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= 0.327677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163647 4.453071 2 0.250357 6.812551 3 0.327677 8.916554 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 -7.711276904989453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806136 | | 3 1 | 2 2 | 13 | | 0.468536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6415 % Double Excitation Contribution : 9.3585 % ||T1||/||T2|| : 3.1121 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 | | -0.499147 | | 3 1 | 2 2 | 13 | | 0.786111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190412 Printed all double excitations greater than 0.061183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5728 % Double Excitation Contribution : 9.4272 % ||T1||/||T2|| : 3.0996 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 | | 0.934810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190340 Printed all double excitations greater than 0.061407 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= 0.250357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163650 4.453152 2 0.250359 6.812614 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 -7.788595274969404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806146 | | 3 1 | 2 2 | 13 | | 0.468521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6415 % Double Excitation Contribution : 9.3585 % ||T1||/||T2|| : 3.1121 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 | | -0.499132 | | 3 1 | 2 2 | 13 | | 0.786120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077331 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074765 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104637 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114109 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115517 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190412 Printed all double excitations greater than 0.061183 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163654 4.453241 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 -7.875300667311274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7614 % Double Excitation Contribution : 10.2386 % ||T1||/||T2|| : 2.9609 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 | | 0.806146 | | 3 1 | 2 2 | 13 | | 0.468521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063996 ******************************************************************************* -------------------------- 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= 0.305987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1514257065 4.1205030789 2 0.2457210786 6.6864106773 3 0.3059609902 8.3256220576 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.887528548059053 @@ 3 2 -7.793233175996263 @@ 3 3 -7.732993264362115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9292 % ||T1||/||T2|| : 7.1192 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 | | 0.782311 | | 3 1 | 2 2 | 13 | | 0.531006 | | 3 1 | 3 2 | 14 | | 0.261466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7299 % Double Excitation Contribution (+/-): 0.0042 % / 2.2659 % ||T1||/||T2|| : 6.5614 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 | | -0.592012 | | 3 1 | 2 2 | 13 | | 0.740741 | | 3 1 | 3 2 | 14 | | 0.198626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9606 % Double Excitation Contribution (+/-): 0.0037 % / 2.0357 % ||T1||/||T2|| : 6.9307 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 | | -0.299799 | | 3 1 | 3 2 | 14 | | 0.926717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 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= 0.305961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151426 4.120503 2 0.245721 6.686411 3 0.305961 8.325622 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 -7.732993264780792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9292 % ||T1||/||T2|| : 7.1192 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 | | 0.782311 | | 3 1 | 2 2 | 13 | | 0.531006 | | 3 1 | 3 2 | 14 | | 0.261466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7299 % Double Excitation Contribution (+/-): 0.0042 % / 2.2659 % ||T1||/||T2|| : 6.5614 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 | | -0.592012 | | 3 1 | 2 2 | 13 | | 0.740741 | | 3 1 | 3 2 | 14 | | 0.198626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9606 % Double Excitation Contribution (+/-): 0.0037 % / 2.0357 % ||T1||/||T2|| : 6.9307 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 | | -0.299799 | | 3 1 | 3 2 | 14 | | 0.926717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 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= 0.245721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151425 4.120489 2 0.245720 6.686389 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 -7.793233957615272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9293 % ||T1||/||T2|| : 7.1192 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 | | 0.782314 | | 3 1 | 2 2 | 13 | | 0.531002 | | 3 1 | 3 2 | 14 | | 0.261465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7299 % Double Excitation Contribution (+/-): 0.0042 % / 2.2659 % ||T1||/||T2|| : 6.5614 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 | | -0.592007 | | 3 1 | 2 2 | 13 | | 0.740744 | | 3 1 | 3 2 | 14 | | 0.198628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046439 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038486 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045429 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030645 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030134 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151424 4.120469 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 -7.887529804016718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0651 % Double Excitation Contribution (+/-): 0.0056 % / 1.9293 % ||T1||/||T2|| : 7.1192 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 | | 0.782314 | | 3 1 | 2 2 | 13 | | 0.531002 | | 3 1 | 3 2 | 14 | | 0.261465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027820 ******************************************************************************* -------------------------- 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= 0.679137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3235957676 8.8054887597 2 0.5585208258 15.1981247809 3 0.6764933431 18.4083202736 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.715358487003328 @@ 4 2 -7.480433428731030 @@ 4 3 -7.362460911495913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2536 % Double Excitation Contribution : 9.7464 % ||T1||/||T2|| : 3.0431 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 | | 0.946975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121853 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138604 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129709 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083794 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.190004 Printed all double excitations greater than 0.062438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9863 % Double Excitation Contribution : 99.0137 % ||T1||/||T2|| : 0.0998 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 | | -0.022441 | | 4 1 | 3 2 | 7 | | -0.096336 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424829 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373164 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.302037 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373164 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.269958 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.235722 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.302037 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.235722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.019862 Printed all double excitations greater than 0.199011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5526 % Double Excitation Contribution : 97.4474 % ||T1||/||T2|| : 0.1618 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 | | -0.047134 | | 4 1 | 3 2 | 7 | | -0.151764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.527575 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.527431 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.314401 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.314406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8829 Printed all single excitations greater than 0.031954 Printed all double excitations greater than 0.197431 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= 0.676493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323596 8.805491 2 0.558523 15.198176 3 0.676495 18.408370 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 -7.362459091564587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2536 % Double Excitation Contribution : 9.7464 % ||T1||/||T2|| : 3.0431 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 | | 0.946975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121853 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138604 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129709 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083794 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.190004 Printed all double excitations greater than 0.062438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9863 % Double Excitation Contribution : 99.0137 % ||T1||/||T2|| : 0.0998 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 | | -0.022441 | | 4 1 | 3 2 | 7 | | -0.096336 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424828 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373164 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.302037 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373164 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.269958 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.235722 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.302037 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.235722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.019862 Printed all double excitations greater than 0.199011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5526 % Double Excitation Contribution : 97.4474 % ||T1||/||T2|| : 0.1618 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 | | -0.047134 | | 4 1 | 3 2 | 7 | | -0.151764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.527576 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.527431 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.314401 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.314406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8829 Printed all single excitations greater than 0.031954 Printed all double excitations greater than 0.197431 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= 0.558523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323599 8.805572 2 0.558604 15.200392 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.480350103131387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2536 % Double Excitation Contribution : 9.7464 % ||T1||/||T2|| : 3.0431 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 | | 0.946976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121855 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138605 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129710 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083794 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.190004 Printed all double excitations greater than 0.062438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9866 % Double Excitation Contribution : 99.0134 % ||T1||/||T2|| : 0.0998 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 | | -0.022429 | | 4 1 | 3 2 | 7 | | -0.096354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424815 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373145 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.302063 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373144 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.269948 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.235728 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.302062 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.235728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.019865 Printed all double excitations greater than 0.199011 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323605 8.805729 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 -7.715349654560852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2597 % Double Excitation Contribution : 9.7403 % ||T1||/||T2|| : 3.0441 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 | | 0.947008 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121783 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138546 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129671 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083768 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.190010 Printed all double excitations greater than 0.062419 ******************************************************************************* -------------------------- 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= 0.660198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3234665994 8.8019739166 2 0.5516218657 15.0103945251 3 0.6575089724 17.8917292708 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.715487655115736 @@ 4 2 -7.487332388901280 @@ 4 3 -7.381445282113115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6303 % Double Excitation Contribution (+/-): 0.0034 % / 2.3663 % ||T1||/||T2|| : 6.4187 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 | | 0.984577 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0063 % / 99.9937 % ||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 | -0.428516 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377654 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.316090 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377654 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.281881 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253036 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.316090 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4825 % Double Excitation Contribution (+/-): 0.0039 % / 99.5136 % ||T1||/||T2|| : 0.0696 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 | | 0.049066 | | 4 1 | 3 2 | 7 | | 0.047234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.523440 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.368260 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.209525 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.523440 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.368260 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.209525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013893 Printed all double excitations greater than 0.199517 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= 0.657509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323467 8.801972 2 0.551624 15.010448 3 0.657511 17.891780 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 -7.381443404978053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6303 % Double Excitation Contribution (+/-): 0.0034 % / 2.3663 % ||T1||/||T2|| : 6.4187 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 | | 0.984577 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0063 % / 99.9937 % ||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 | -0.428516 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377654 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.316090 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377654 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.281881 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253036 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.316090 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4825 % Double Excitation Contribution (+/-): 0.0039 % / 99.5136 % ||T1||/||T2|| : 0.0696 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 | | 0.049066 | | 4 1 | 3 2 | 7 | | 0.047234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.523440 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.368260 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.209525 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.523440 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.368260 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.209525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013893 Printed all double excitations greater than 0.199517 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= 0.551624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323464 8.801912 2 0.551700 15.012507 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.487254748046393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6303 % Double Excitation Contribution (+/-): 0.0034 % / 2.3663 % ||T1||/||T2|| : 6.4187 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 | | 0.984577 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0063 % / 99.9937 % ||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 | -0.428500 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377635 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.316114 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377635 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.281875 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253049 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.316114 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323460 8.801794 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 -7.715494249925394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6303 % Double Excitation Contribution (+/-): 0.0034 % / 2.3663 % ||T1||/||T2|| : 6.4187 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 | | 0.984577 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030787 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9859702029 Total MP2 energy: -8.0280204680 Total CC2 energy: -8.0281820572 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1360850 | 3.70306 | 29867.209 | 95.64 | | ^1A1 | 2 | 0.2362030 | 6.42741 | 51840.570 | 96.40 | | ^1A1 | 3 | 0.2519148 | 6.85495 | 55288.909 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1163419 | 3.16583 | 25534.106 | 99.47 | | ^3A1 | 2 | 0.2102589 | 5.72144 | 46146.501 | 99.30 | | ^3A1 | 3 | 0.2477319 | 6.74113 | 54370.864 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1723883 | 4.69093 | 37834.869 | 95.05 | | ^1B1 | 2 | 0.2572354 | 6.99973 | 56456.654 | 95.37 | | ^1B1 | 3 | 0.3366878 | 9.16174 | 73894.426 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1576748 | 4.29055 | 34605.617 | 99.36 | | ^3B1 | 2 | 0.2514934 | 6.84348 | 55196.430 | 98.97 | | ^3B1 | 3 | 0.3120211 | 8.49053 | 68480.716 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1723883 | 4.69093 | 37834.869 | 95.05 | | ^1B2 | 2 | 0.2572354 | 6.99973 | 56456.654 | 95.37 | | ^1B2 | 3 | 0.3366878 | 9.16174 | 73894.426 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1576748 | 4.29055 | 34605.617 | 99.36 | | ^3B2 | 2 | 0.2514934 | 6.84348 | 55196.430 | 98.97 | | ^3B2 | 3 | 0.3120211 | 8.49053 | 68480.716 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3314662 | 9.01965 | 72748.415 | 95.20 | | ^1A2 | 2 | 0.6593777 | 17.94258 | 144716.668 | 0.08 | | ^1A2 | 3 | 0.7447726 | 20.26629 | 163458.686 | 4.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3323970 | 9.04498 | 72952.712 | 99.16 | | ^3A2 | 2 | 0.6590825 | 17.93455 | 144651.886 | 0.00 | | ^3A2 | 3 | 0.7452926 | 20.28044 | 163572.822 | 2.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8920970377 2 ^1A1 -7.7919790362 3 ^1A1 -7.7762672491 1 ^3A1 -7.9118401079 2 ^3A1 -7.8179231270 3 ^3A1 -7.7804501710 1 ^1B1 -7.8557937072 2 ^1B1 -7.7709466120 3 ^1B1 -7.6914942745 1 ^3B1 -7.8705072633 2 ^3B1 -7.7766886157 3 ^3B1 -7.7161609528 1 ^1B2 -7.8557937072 2 ^1B2 -7.7709466120 3 ^1B2 -7.6914942745 1 ^3B2 -7.8705072633 2 ^3B2 -7.7766886157 3 ^3B2 -7.7161609528 1 ^1A2 -7.6967158847 2 ^1A2 -7.3688043965 3 ^1A2 -7.2834094768 1 ^3A2 -7.6957850404 2 ^3A2 -7.3690995635 3 ^3A2 -7.2828894358 Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0281820572 Total CCSD energy: -8.0388705896 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1272397 | 3.46237 | 27925.890 | 90.23 | | ^1A1 | 2 | 0.2283474 | 6.21365 | 50116.468 | 91.55 | | ^1A1 | 3 | 0.2459213 | 6.69186 | 53973.479 | 91.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1131734 | 3.07960 | 24838.685 | 98.65 | | ^3A1 | 2 | 0.2072536 | 5.63966 | 45486.907 | 98.38 | | ^3A1 | 3 | 0.2424406 | 6.59714 | 53209.559 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1637755 | 4.45656 | 35944.557 | 89.87 | | ^1B1 | 2 | 0.2504457 | 6.81498 | 54966.487 | 90.73 | | ^1B1 | 3 | 0.3277029 | 8.91725 | 71922.466 | 90.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1514886 | 4.12222 | 33247.909 | 98.09 | | ^3B1 | 2 | 0.2457649 | 6.68760 | 53939.165 | 97.75 | | ^3B1 | 3 | 0.3059871 | 8.32633 | 67156.404 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1637755 | 4.45656 | 35944.557 | 89.87 | | ^1B2 | 2 | 0.2504457 | 6.81498 | 54966.487 | 90.73 | | ^1B2 | 3 | 0.3277029 | 8.91725 | 71922.466 | 90.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1514886 | 4.12222 | 33247.909 | 98.09 | | ^3B2 | 2 | 0.2457649 | 6.68760 | 53939.165 | 97.75 | | ^3B2 | 3 | 0.3059871 | 8.32633 | 67156.404 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3236463 | 8.80686 | 71032.151 | 90.35 | | ^1A2 | 2 | 0.5612678 | 15.27287 | 123184.032 | 1.02 | | ^1A2 | 3 | 0.6791368 | 18.48025 | 149053.303 | 2.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3234879 | 8.80255 | 70997.393 | 97.66 | | ^3A2 | 2 | 0.5544565 | 15.08753 | 121689.129 | 0.00 | | ^3A2 | 3 | 0.6601977 | 17.96489 | 144896.641 | 0.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9116308707 2 ^1A1 -7.8105231574 3 ^1A1 -7.7929493207 1 ^3A1 -7.9256972109 2 ^3A1 -7.8316169890 3 ^3A1 -7.7964299990 1 ^1B1 -7.8750951342 2 ^1B1 -7.7884248471 3 ^1B1 -7.7111677185 1 ^3B1 -7.8873819677 2 ^3B1 -7.7931056670 3 ^3B1 -7.7328834975 1 ^1B2 -7.8750951342 2 ^1B2 -7.7884248471 3 ^1B2 -7.7111677185 1 ^3B2 -7.8873819677 2 ^3B2 -7.7931056670 3 ^3B2 -7.7328834975 1 ^1A2 -7.7152242944 2 ^1A2 -7.4776028355 3 ^1A2 -7.3597337632 1 ^3A2 -7.7153826621 2 ^3A2 -7.4844141152 3 ^3A2 -7.3786729091 Total SCF energy: -7.9859702029 Total RSTAR energy: -8.0388705896 Total CC3 energy: -8.0389542546 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1269833 | 3.45539 | 27869.621 | 90.08 | | ^1A1 | 2 | 0.2283433 | 6.21354 | 50115.554 | 91.49 | | ^1A1 | 3 | 0.2458156 | 6.68898 | 53950.294 | 91.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1131282 | 3.07838 | 24828.772 | 98.63 | | ^3A1 | 2 | 0.2072724 | 5.64017 | 45491.023 | 98.36 | | ^3A1 | 3 | 0.2423981 | 6.59599 | 53200.242 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1636536 | 4.45324 | 35917.810 | 89.76 | | ^1B1 | 2 | 0.2503590 | 6.81261 | 54947.444 | 90.64 | | ^1B1 | 3 | 0.3276773 | 8.91655 | 71916.865 | 90.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1514245 | 4.12047 | 33233.825 | 98.07 | | ^3B1 | 2 | 0.2457203 | 6.68639 | 53929.371 | 97.73 | | ^3B1 | 3 | 0.3059610 | 8.32562 | 67150.675 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1636536 | 4.45324 | 35917.810 | 89.76 | | ^1B2 | 2 | 0.2503590 | 6.81261 | 54947.444 | 90.64 | | ^1B2 | 3 | 0.3276773 | 8.91655 | 71916.865 | 90.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1514245 | 4.12047 | 33233.825 | 98.07 | | ^3B2 | 2 | 0.2457203 | 6.68639 | 53929.371 | 97.73 | | ^3B2 | 3 | 0.3059610 | 8.32562 | 67150.675 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3236046 | 8.80573 | 71023.000 | 90.26 | | ^1A2 | 2 | 0.5586042 | 15.20039 | 122599.439 | 0.99 | | ^1A2 | 3 | 0.6764952 | 18.40837 | 148473.525 | 2.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3234600 | 8.80179 | 70991.265 | 97.63 | | ^3A2 | 2 | 0.5516995 | 15.01251 | 121084.045 | 0.00 | | ^3A2 | 3 | 0.6575108 | 17.89178 | 144306.950 | 0.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9119709149 2 ^1A1 -7.8106109874 3 ^1A1 -7.7931386275 1 ^3A1 -7.9258260429 2 ^3A1 -7.8316819031 3 ^3A1 -7.7965561162 1 ^1B1 -7.8753006673 2 ^1B1 -7.7885952750 3 ^1B1 -7.7112769050 1 ^3B1 -7.8875298040 2 ^3B1 -7.7932339576 3 ^3B1 -7.7329932648 1 ^1B2 -7.8753006673 2 ^1B2 -7.7885952750 3 ^1B2 -7.7112769050 1 ^3B2 -7.8875298040 2 ^3B2 -7.7932339576 3 ^3B2 -7.7329932648 1 ^1A2 -7.7153496546 2 ^1A2 -7.4803501031 3 ^1A2 -7.3624590916 1 ^3A2 -7.7154942499 2 ^3A2 -7.4872547480 3 ^3A2 -7.3814434050 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 617.765 109.412 Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 18 seconds Total wall time used in DALTON: 1 minute 50 seconds Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare086.cluster