************************************************************************ *************** 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 17:20:23 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.32657035 Isotope 1 1 : 0.00000000 0.00000000 2.27342965 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3265703536 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.668178 0.000000 1.000000 0.000000 IC 1.668178 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 302952.78 MHz ( 10.105417 cm-1) @ Nuclear repulsion energy : 1.153846153846 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.29371859 3.28830444 10.96860295 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.01 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 -2.490144 -0.580400 -0.166641 -0.066814 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 17:20:23 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.94120916743 5.11D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.957720 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97158053195 1.35D-01 -3.04D-02 2 0 0 0 Virial theorem: -V/T = 1.981839 @ MULPOP Li 0.20; H -0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.97427327939 2.24D-02 -2.69D-03 2 0 0 0 Virial theorem: -V/T = 1.987344 @ MULPOP Li 0.04; H -0.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.97440825234 2.75D-03 -1.35D-04 2 0 0 0 Virial theorem: -V/T = 1.987865 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 5 -7.97441095420 3.56D-04 -2.70D-06 2 0 0 0 Virial theorem: -V/T = 1.987858 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 6 -7.97441101288 1.03D-04 -5.87D-08 2 0 0 0 Virial theorem: -V/T = 1.987864 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 7 -7.97441101985 1.36D-05 -6.97D-09 2 0 0 0 Virial theorem: -V/T = 1.987866 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 8 -7.97441101996 1.73D-06 -1.06D-10 2 0 0 0 Virial theorem: -V/T = 1.987867 @ MULPOP Li 0.01; H -0.01; ----------------------------------------------------------------------------- @ 9 -7.97441101996 1.76D-07 -1.10D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.974411019958 1.76D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43633381 -0.31192483 0.00524279 0.09835566 0.15148915 0.30819210 0.37190754 0.71423482 0.77721100 0.95341012 2.04914037 2 B1 0.04447517 0.18267770 0.36589474 1.81112984 3 B2 0.04447517 0.18267770 0.36589474 1.81112984 4 A2 0.37190754 E(LUMO) : 0.00524279 au (symmetry 1) - E(HOMO) : -0.31192483 au (symmetry 1) ------------------------------------------ gap : 0.31716762 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.974411019958 @ Nuclear repulsion: 1.153846153846 @ Electronic energy: -9.128257173804 @ Final gradient norm: 0.000000175792 Date and time (Linux) : Wed Oct 9 17:20:23 2019 Host name : nazare064.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 0.9953 -0.0259 -0.1107 0.0119 0.2960 0.2224 -0.0000 2 Li :s -0.0070 0.3674 -0.0512 0.0064 1.0645 0.6474 -0.0000 3 Li :s -0.0029 0.0853 0.8481 -0.7648 -1.5523 -0.4171 -0.0000 4 Li :pz -0.0179 0.3359 -0.1620 0.3388 -0.9128 0.5708 -0.0000 5 Li :pz 0.0034 -0.0145 -0.5007 -1.0759 0.3699 -0.2358 0.0000 6 Li :dxx 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 -0.5000 7 Li :dyy 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 0.5000 8 Li :dzz -0.0049 0.0334 0.0321 -0.0018 0.0718 -0.4147 0.0000 9 H :s 0.0107 0.7091 -0.1175 0.1605 -0.0246 -0.1687 0.0000 10 H :s 0.0136 -0.1952 -0.0885 0.4191 0.4595 -0.1812 0.0000 11 H :pz -0.0011 -0.0179 0.0053 -0.0074 -0.0309 -0.0003 0.0000 Orbital 8 9 10 11 1 Li :s -0.9600 -1.6087 -0.5727 -1.5145 2 Li :s -3.7855 -3.4528 -2.1664 -3.8549 3 Li :s -0.4449 0.3602 0.1766 0.1354 4 Li :pz -0.1490 -3.1822 -0.9116 -2.0673 5 Li :pz -0.0988 0.1199 0.3425 0.2188 6 Li :dxx 0.9975 0.4091 0.6098 0.6645 7 Li :dyy 0.9975 0.4091 0.6098 0.6645 8 Li :dzz 0.9980 -1.0365 0.0156 -0.0482 9 H :s -0.6836 -0.1462 2.3937 0.0009 10 H :s 1.1565 5.1734 -1.4238 3.0104 11 H :pz 0.0075 0.0418 -0.0459 -1.2249 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0664 -1.2711 0.1456 -0.2619 2 Li :px 0.9551 0.8556 -0.0479 0.0890 3 Li :dxz -0.0515 0.1115 0.9969 -0.3313 4 H :px 0.0091 -0.0094 -0.0127 1.0777 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0664 -1.2711 0.1456 -0.2619 2 Li :py 0.9551 0.8556 -0.0479 0.0890 3 Li :dyz -0.0515 0.1115 0.9969 -0.3313 4 H :py 0.0091 -0.0094 -0.0127 1.0777 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:23 2019 Host name : nazare064.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 : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.9993687107120870 Iter. 1: Coupled cluster CC2 energy : -7.9993671261409744 Iter. 2: Coupled cluster CC2 energy : -7.9994712639769832 Iter. 3: Coupled cluster CC2 energy : -7.9994801005370402 Iter. 4: Coupled cluster CC2 energy : -7.9994776317296301 Iter. 5: Coupled cluster CC2 energy : -7.9994778984303982 Iter. 6: Coupled cluster CC2 energy : -7.9994779275294068 Iter. 7: Coupled cluster CC2 energy : -7.9994779203360737 CC2 energy converged to within 0.10D-07 is -7.999477920336 Final 2-norm of the CC vector function: 1.40647662D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9744110200 Total MP2 energy: -7.9993687107 Total CC2 energy: -7.9994779203 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1467856622 3.9942410501 2 0.2535690601 6.8999651193 3 0.2879202782 7.8347093131 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.852692258156941 @@ 1 2 -7.745908860193354 @@ 1 3 -7.711557642093149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2745 % Double Excitation Contribution : 3.7255 % ||T1||/||T2|| : 5.0835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.934669 | | 1 1 | 3 2 | 12 | | 0.264789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.090488 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.117476 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.078718 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.062601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2466 % Double Excitation Contribution : 2.7534 % ||T1||/||T2|| : 5.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.969811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050598 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.117755 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.033483 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.052832 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.035247 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9762 % Double Excitation Contribution : 4.0238 % ||T1||/||T2|| : 4.8839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.278068 | | 1 1 | 3 2 | 12 | | 0.928912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099012 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.112596 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.082184 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.068982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040119 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1276026206 3.4722439365 2 0.2218383562 6.0365287421 3 0.2881790898 7.8417519334 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871875299694070 @@ 1 2 -7.777639564173096 @@ 1 3 -7.711298830550656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4998 % Double Excitation Contribution (+/-): 0.0019 % / 0.4983 % ||T1||/||T2|| : 14.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.894247 | | 1 1 | 2 2 | 11 | | -0.334703 | | 1 1 | 3 2 | 12 | | 0.223456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039771 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.036905 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.032563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.0011 % / 0.6000 % ||T1||/||T2|| : 12.8600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.305136 | | 1 1 | 2 2 | 11 | | 0.907567 | | 1 1 | 3 2 | 12 | | 0.221469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054926 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.018037 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.024850 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.021102 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.031763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.0018 % / 0.9427 % ||T1||/||T2|| : 10.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.287767 | | 1 1 | 3 2 | 12 | | 0.941477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036048 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.038643 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.053566 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.041346 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.033872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843906664 5.0175252681 2 0.2895807022 7.8798917462 3 0.4555018853 12.3948368094 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.815087253936737 @@ 2 2 -7.709897218177908 @@ 2 3 -7.543976035030111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5647 % Double Excitation Contribution : 4.4353 % ||T1||/||T2|| : 4.6418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.908355 | | 2 1 | 2 2 | 6 | | -0.357641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095203 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.120431 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.085395 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.066247 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1135 % Double Excitation Contribution : 3.8865 % ||T1||/||T2|| : 4.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.358871 | | 2 1 | 2 2 | 6 | | 0.911335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.068908 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081295 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.090623 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.092639 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9391 % Double Excitation Contribution : 3.0609 % ||T1||/||T2|| : 5.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.982825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.045504 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042090 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.058241 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083977 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.074889 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.038353 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034991 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646453066 4.4802266955 2 0.2770433309 7.5387325211 3 0.4088609255 11.1256717332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.834832613762795 @@ 2 2 -7.722434589391774 @@ 2 3 -7.590616994800718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4440 % Double Excitation Contribution (+/-): 0.0014 % / 0.5547 % ||T1||/||T2|| : 13.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.851589 | | 2 1 | 2 2 | 6 | | -0.480652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.029158 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043925 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.029361 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.014964 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.029192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.0013 % / 0.8202 % ||T1||/||T2|| : 10.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.504665 | | 2 1 | 2 2 | 6 | | 0.837882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027545 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039960 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024544 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020576 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030846 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.042067 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028591 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3957 % Double Excitation Contribution (+/-): 0.0013 % / 0.6030 % ||T1||/||T2|| : 12.8245 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 | 6 | | -0.251519 | | 2 1 | 3 2 | 7 | | -0.960846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020840 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018885 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033972 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039326 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030952 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015548 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843906664 5.0175252681 2 0.2895807022 7.8798917462 3 0.4555018853 12.3948368094 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.815087253936736 @@ 3 2 -7.709897218177907 @@ 3 3 -7.543976035030113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5647 % Double Excitation Contribution : 4.4353 % ||T1||/||T2|| : 4.6418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.908355 | | 3 1 | 2 2 | 6 | | -0.357641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095203 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.120431 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.085395 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.066247 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1135 % Double Excitation Contribution : 3.8865 % ||T1||/||T2|| : 4.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.358871 | | 3 1 | 2 2 | 6 | | 0.911335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.068908 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081295 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.090623 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.092639 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9391 % Double Excitation Contribution : 3.0609 % ||T1||/||T2|| : 5.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.982825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.045504 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042090 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.058241 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083977 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.074889 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.038353 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034991 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646453066 4.4802266955 2 0.2770433309 7.5387325211 3 0.4088609255 11.1256717332 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.834832613762793 @@ 3 2 -7.722434589391776 @@ 3 3 -7.590616994800717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4440 % Double Excitation Contribution (+/-): 0.0014 % / 0.5547 % ||T1||/||T2|| : 13.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.851589 | | 3 1 | 2 2 | 6 | | -0.480652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.029158 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043925 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.029361 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.014964 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.029192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.0013 % / 0.8202 % ||T1||/||T2|| : 10.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.504665 | | 3 1 | 2 2 | 6 | | 0.837882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027545 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039960 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024544 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020576 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030846 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.042067 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028591 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3957 % Double Excitation Contribution (+/-): 0.0013 % / 0.6030 % ||T1||/||T2|| : 12.8245 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 | 6 | | -0.251519 | | 3 1 | 3 2 | 7 | | -0.960846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020840 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018885 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033972 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039326 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030952 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015548 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4423129724 12.0359482326 2 0.7134576759 19.4141709363 3 0.8510025304 23.1569568183 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.557164947949946 @@ 4 2 -7.286020244442043 @@ 4 3 -7.148475389936951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4025 % Double Excitation Contribution : 4.5975 % ||T1||/||T2|| : 4.5553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.976741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.050509 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043843 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043843 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.053880 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.086161 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.100160 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.099455 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2205 % Double Excitation Contribution : 99.7795 % ||T1||/||T2|| : 0.0470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.046960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009392 Printed all double excitations greater than 0.199779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4405789609 11.9887633792 2 0.7127999968 19.3962745785 3 0.8510026591 23.1569603205 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.558898959459800 @@ 4 2 -7.286677923510935 @@ 4 3 -7.148475261234170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3874 % Double Excitation Contribution (+/-): 0.0011 % / 0.6115 % ||T1||/||T2|| : 12.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996932 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.034156 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.045264 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.037272 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution (+/-): 0.0000 % / 99.9999 % ||T1||/||T2|| : 0.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.001187 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999999 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000237 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9994779203360737 Iter. 1: Coupled cluster CCSD energy : -8.0053732749868267 Iter. 2: Coupled cluster CCSD energy : -8.0077718034503231 Iter. 3: Coupled cluster CCSD energy : -8.0078840790160744 Iter. 4: Coupled cluster CCSD energy : -8.0079433677957219 Iter. 5: Coupled cluster CCSD energy : -8.0079365767661557 Iter. 6: Coupled cluster CCSD energy : -8.0079354690525015 Iter. 7: Coupled cluster CCSD energy : -8.0079375752210087 Iter. 8: Coupled cluster CCSD energy : -8.0079380520685710 Iter. 9: Coupled cluster CCSD energy : -8.0079380042780102 Iter. 10: Coupled cluster CCSD energy : -8.0079379842089828 Iter. 11: Coupled cluster CCSD energy : -8.0079379858799218 CCSD energy converged to within 0.10D-07 is -8.007937985880 Final 2-norm of the CC vector function: 3.49653193D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9744110200 Total RSTAR energy: -7.9994779203 Total CCSD energy: -8.0079379859 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1377824617 3.7492515029 2 0.2444236522 6.6511059111 3 0.2812935467 7.6543867764 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.870155524172634 @@ 1 2 -7.763514333640098 @@ 1 3 -7.726644439130379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3090 % Double Excitation Contribution : 8.6910 % ||T1||/||T2|| : 3.2413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906542 | | 1 1 | 3 2 | 12 | | 0.263311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.112687 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172278 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132553 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.121966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0072 % Double Excitation Contribution : 6.9928 % ||T1||/||T2|| : 3.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088671 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166572 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.102877 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065763 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192880 Printed all double excitations greater than 0.052888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8943 % Double Excitation Contribution : 8.1057 % ||T1||/||T2|| : 3.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.285292 | | 1 1 | 3 2 | 12 | | 0.903029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.113346 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.155996 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.129809 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.126229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191723 Printed all double excitations greater than 0.056941 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1246728836 3.3925217374 2 0.2186832571 5.9506741295 3 0.2808893337 7.6433875805 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883265102235277 @@ 1 2 -7.789254728769645 @@ 1 3 -7.727048652154214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution (+/-): 0.0024 % / 1.2278 % ||T1||/||T2|| : 8.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.901278 | | 1 1 | 2 2 | 11 | | -0.304071 | | 1 1 | 3 2 | 12 | | 0.235152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058393 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055157 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024772 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5673 % Double Excitation Contribution (+/-): 0.0011 % / 1.4317 % ||T1||/||T2|| : 8.2944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251645 | | 1 1 | 2 2 | 11 | | 0.920705 | | 1 1 | 3 2 | 12 | | 0.218513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076556 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024027 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045006 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029377 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8342 % Double Excitation Contribution (+/-): 0.0021 % / 2.1636 % ||T1||/||T2|| : 6.7211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.295967 | | 1 1 | 3 2 | 12 | | 0.931193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038431 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057749 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.078618 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.065636 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.064307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029433 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1753787165 4.7722976371 2 0.2813448525 7.6557828774 3 0.4458733249 12.1328303533 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.832559269374274 @@ 2 2 -7.726593133360288 @@ 2 3 -7.562064660963698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7487 % Double Excitation Contribution : 9.2513 % ||T1||/||T2|| : 3.1320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.877730 | | 2 1 | 2 2 | 6 | | -0.365850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116495 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160420 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125703 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124086 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065673 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4520 % Double Excitation Contribution : 8.5480 % ||T1||/||T2|| : 3.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.374902 | | 2 1 | 2 2 | 6 | | 0.878640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076228 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.116662 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141287 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139749 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8173 % Double Excitation Contribution : 8.1827 % ||T1||/||T2|| : 3.3498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.955273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102444 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158591 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135326 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063470 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1594110566 4.3377955095 2 0.2708149619 7.3692499776 3 0.4026289103 10.9560899735 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.848526929243049 @@ 2 2 -7.737123023997150 @@ 2 3 -7.605309075533746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3371 % Double Excitation Contribution (+/-): 0.0017 % / 1.6612 % ||T1||/||T2|| : 7.6899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.851504 | | 2 1 | 2 2 | 6 | | -0.474128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047506 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068656 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.051954 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055049 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030131 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027195 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0245 % Double Excitation Contribution (+/-): 0.0015 % / 1.9740 % ||T1||/||T2|| : 7.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.492484 | | 2 1 | 2 2 | 6 | | 0.840903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.031978 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047642 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034799 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037264 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049037 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068335 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051852 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2058 % Double Excitation Contribution (+/-): 0.0015 % / 1.7927 % ||T1||/||T2|| : 7.3983 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 | 6 | | -0.223296 | | 2 1 | 3 2 | 7 | | -0.962273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030031 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028549 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027688 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059123 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070065 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.053993 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1753787165 4.7722976371 2 0.2813448525 7.6557828774 3 0.4458733249 12.1328303533 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.832559269374275 @@ 3 2 -7.726593133360287 @@ 3 3 -7.562064660963699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7487 % Double Excitation Contribution : 9.2513 % ||T1||/||T2|| : 3.1320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.877730 | | 3 1 | 2 2 | 6 | | -0.365850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116495 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160420 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125703 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124086 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065673 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4520 % Double Excitation Contribution : 8.5480 % ||T1||/||T2|| : 3.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.374902 | | 3 1 | 2 2 | 6 | | 0.878640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076228 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.116662 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141287 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139749 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8173 % Double Excitation Contribution : 8.1827 % ||T1||/||T2|| : 3.3498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.955273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102444 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158591 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135326 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063470 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057211 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1594110566 4.3377955095 2 0.2708149619 7.3692499776 3 0.4026289103 10.9560899735 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.848526929243048 @@ 3 2 -7.737123023997150 @@ 3 3 -7.605309075533746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3371 % Double Excitation Contribution (+/-): 0.0017 % / 1.6612 % ||T1||/||T2|| : 7.6899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.851504 | | 3 1 | 2 2 | 6 | | -0.474128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047506 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068656 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.051954 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055049 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030131 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027195 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0245 % Double Excitation Contribution (+/-): 0.0015 % / 1.9740 % ||T1||/||T2|| : 7.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.492484 | | 3 1 | 2 2 | 6 | | 0.840903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.031978 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047642 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034799 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037264 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049037 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068335 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051852 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2058 % Double Excitation Contribution (+/-): 0.0015 % / 1.7927 % ||T1||/||T2|| : 7.3983 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 | 6 | | -0.223296 | | 3 1 | 3 2 | 7 | | -0.962273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030031 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028549 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027688 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059123 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070065 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.053993 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4302651429 11.7081101160 2 0.5997054741 16.3188160692 3 0.6969753800 18.9656648507 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.577672842965483 @@ 4 2 -7.408232511757735 @@ 4 3 -7.310962605856367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4511 % Double Excitation Contribution : 10.5489 % ||T1||/||T2|| : 2.9120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945785 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073251 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.113953 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.154996 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131554 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.189157 Printed all double excitations greater than 0.064958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0040 % Double Excitation Contribution : 98.9960 % ||T1||/||T2|| : 0.1007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.100196 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.551470 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442370 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.252223 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442370 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243933 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.252223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.020040 Printed all double excitations greater than 0.198993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631196 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.304486 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631196 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.304486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4310508398 11.7294900161 2 0.5828935340 15.8613399081 3 0.7019379274 19.1007026329 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.576887146070653 @@ 4 2 -7.425044451847366 @@ 4 3 -7.306000058522609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9465 % Double Excitation Contribution (+/-): 0.0012 % / 2.0522 % ||T1||/||T2|| : 6.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060475 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081634 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068133 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0041 % / 99.9959 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.540669 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446605 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.268496 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446601 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284712 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.268503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 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 : 19.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1889 % Double Excitation Contribution (+/-): 0.0017 % / 99.8094 % ||T1||/||T2|| : 0.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.043460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.629546 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301211 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.629541 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.008692 Printed all double excitations greater than 0.199811 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0079379858799218 Iter. 1: Coupled cluster CC3 energy : -8.0079526902811420 Iter. 2: Coupled cluster CC3 energy : -8.0079552165899663 Iter. 3: Coupled cluster CC3 energy : -8.0079561126208691 Iter. 4: Coupled cluster CC3 energy : -8.0079563949555386 Iter. 5: Coupled cluster CC3 energy : -8.0079564487612469 Iter. 6: Coupled cluster CC3 energy : -8.0079564395118208 CC3 energy converged to within 0.10D-07 is -8.007956439512 Final 2-norm of the CC vector function: 6.10127539D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9744110200 Total RSTAR energy: -8.0079379859 Total CC3 energy: -8.0079564395 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.281294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1377129272 3.7473593739 2 0.2444227468 6.6510812725 3 0.2812710704 7.6537751632 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.870243512267243 @@ 1 2 -7.763533692722559 @@ 1 3 -7.726685369132118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2610 % Double Excitation Contribution : 8.7390 % ||T1||/||T2|| : 3.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906204 | | 1 1 | 3 2 | 12 | | 0.263387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132895 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9849 % Double Excitation Contribution : 7.0151 % ||T1||/||T2|| : 3.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088915 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166899 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.103069 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065782 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8575 % Double Excitation Contribution : 8.1425 % ||T1||/||T2|| : 3.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.285521 | | 1 1 | 3 2 | 12 | | 0.902856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.113737 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.156417 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.130137 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.126349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191685 Printed all double excitations greater than 0.057070 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= 0.281271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137713 3.747359 2 0.244423 6.651081 3 0.281271 7.653775 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 -7.726685368928556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2610 % Double Excitation Contribution : 8.7390 % ||T1||/||T2|| : 3.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906204 | | 1 1 | 3 2 | 12 | | 0.263387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132895 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9849 % Double Excitation Contribution : 7.0151 % ||T1||/||T2|| : 3.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088915 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166899 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.103069 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065782 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8575 % Double Excitation Contribution : 8.1425 % ||T1||/||T2|| : 3.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.285521 | | 1 1 | 3 2 | 12 | | 0.902856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.113737 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.156417 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.130137 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.126349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191685 Printed all double excitations greater than 0.057070 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= 0.244423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137713 3.747374 2 0.244423 6.651077 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 -7.763533850527657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2610 % Double Excitation Contribution : 8.7390 % ||T1||/||T2|| : 3.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906204 | | 1 1 | 3 2 | 12 | | 0.263388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132896 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9849 % Double Excitation Contribution : 7.0151 % ||T1||/||T2|| : 3.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088915 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166899 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.103069 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065782 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052972 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137715 3.747415 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.870241462978604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2610 % Double Excitation Contribution : 8.7390 % ||T1||/||T2|| : 3.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906204 | | 1 1 | 3 2 | 12 | | 0.263388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132896 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.280889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1247022905 3.3933219392 2 0.2187046211 5.9512554738 3 0.2808695084 7.6428481061 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883254148993606 @@ 1 2 -7.789251818390310 @@ 1 3 -7.727086931106301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.0025 % / 1.2339 % ||T1||/||T2|| : 8.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.901270 | | 1 1 | 2 2 | 11 | | -0.303854 | | 1 1 | 3 2 | 12 | | 0.235370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5612 % Double Excitation Contribution (+/-): 0.0011 % / 1.4377 % ||T1||/||T2|| : 8.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251408 | | 1 1 | 2 2 | 11 | | 0.920715 | | 1 1 | 3 2 | 12 | | 0.218538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076794 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024093 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045084 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029374 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8231 % Double Excitation Contribution (+/-): 0.0022 % / 2.1746 % ||T1||/||T2|| : 6.7035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.296078 | | 1 1 | 3 2 | 12 | | 0.931070 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038521 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057990 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.078843 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.065819 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.064384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029508 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= 0.280870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124702 3.393322 2 0.218705 5.951255 3 0.280870 7.642848 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 -7.727086931345950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.0025 % / 1.2339 % ||T1||/||T2|| : 8.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.901270 | | 1 1 | 2 2 | 11 | | -0.303854 | | 1 1 | 3 2 | 12 | | 0.235370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5612 % Double Excitation Contribution (+/-): 0.0011 % / 1.4377 % ||T1||/||T2|| : 8.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251408 | | 1 1 | 2 2 | 11 | | 0.920715 | | 1 1 | 3 2 | 12 | | 0.218538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076794 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024093 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045084 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029374 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8231 % Double Excitation Contribution (+/-): 0.0022 % / 2.1746 % ||T1||/||T2|| : 6.7035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.296078 | | 1 1 | 3 2 | 12 | | 0.931070 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038521 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057990 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.078843 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.065819 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.064384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029508 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= 0.218705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124701 3.393297 2 0.218704 5.951237 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 -7.789252504850642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.0025 % / 1.2339 % ||T1||/||T2|| : 8.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.901270 | | 1 1 | 2 2 | 11 | | -0.303853 | | 1 1 | 3 2 | 12 | | 0.235370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5612 % Double Excitation Contribution (+/-): 0.0011 % / 1.4377 % ||T1||/||T2|| : 8.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251405 | | 1 1 | 2 2 | 11 | | 0.920716 | | 1 1 | 3 2 | 12 | | 0.218538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076794 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024093 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045084 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029374 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023990 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124700 3.393260 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 -7.883256430295767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.0025 % / 1.2339 % ||T1||/||T2|| : 8.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.901270 | | 1 1 | 2 2 | 11 | | -0.303853 | | 1 1 | 3 2 | 12 | | 0.235370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.445873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1753428406 4.7713214047 2 0.2812974933 7.6544941668 3 0.4458654183 12.1326152021 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.832613598885888 @@ 2 2 -7.726658946236646 @@ 2 3 -7.562091021255323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.877383 | | 2 1 | 2 2 | 6 | | -0.366158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4206 % Double Excitation Contribution : 8.5794 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.375257 | | 2 1 | 2 2 | 6 | | 0.878309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7831 % Double Excitation Contribution : 8.2169 % ||T1||/||T2|| : 3.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.955104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057330 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= 0.445865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175343 4.771321 2 0.281297 7.654494 3 0.445865 12.132615 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 -7.562091021209699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.877383 | | 2 1 | 2 2 | 6 | | -0.366158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4206 % Double Excitation Contribution : 8.5794 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.375257 | | 2 1 | 2 2 | 6 | | 0.878309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7831 % Double Excitation Contribution : 8.2169 % ||T1||/||T2|| : 3.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.955104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057330 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= 0.281297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175345 4.771375 2 0.281300 7.654552 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 -7.726656837117233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.877389 | | 2 1 | 2 2 | 6 | | -0.366145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4206 % Double Excitation Contribution : 8.5794 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.375244 | | 2 1 | 2 2 | 6 | | 0.878314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076474 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141566 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139953 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175346 4.771407 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.832610470587657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.877389 | | 2 1 | 2 2 | 6 | | -0.366145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060956 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.402629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1593995870 4.3374834046 2 0.2707964301 7.3687457023 3 0.4026180334 10.9557939979 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.848556852516380 @@ 2 2 -7.737160009405923 @@ 2 3 -7.605338406068578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.851323 | | 2 1 | 2 2 | 6 | | -0.474364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0162 % Double Excitation Contribution (+/-): 0.0016 % / 1.9823 % ||T1||/||T2|| : 7.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.492675 | | 2 1 | 2 2 | 6 | | 0.840760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1960 % Double Excitation Contribution (+/-): 0.0016 % / 1.8024 % ||T1||/||T2|| : 7.3778 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 | 6 | | -0.223126 | | 2 1 | 3 2 | 7 | | -0.962267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026863 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= 0.402618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159400 4.337483 2 0.270796 7.368746 3 0.402618 10.955794 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 -7.605338406184512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.851323 | | 2 1 | 2 2 | 6 | | -0.474364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0162 % Double Excitation Contribution (+/-): 0.0016 % / 1.9823 % ||T1||/||T2|| : 7.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.492675 | | 2 1 | 2 2 | 6 | | 0.840760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1960 % Double Excitation Contribution (+/-): 0.0016 % / 1.8024 % ||T1||/||T2|| : 7.3778 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 | 6 | | -0.223126 | | 2 1 | 3 2 | 7 | | -0.962267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026863 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= 0.270796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159398 4.337453 2 0.270795 7.368717 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 -7.737161060019904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.851328 | | 2 1 | 2 2 | 6 | | -0.474356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0162 % Double Excitation Contribution (+/-): 0.0016 % / 1.9823 % ||T1||/||T2|| : 7.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.492667 | | 2 1 | 2 2 | 6 | | 0.840765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037297 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051965 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028170 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159398 4.337429 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 -7.848558843726526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.851328 | | 2 1 | 2 2 | 6 | | -0.474356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.445873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1753428406 4.7713214047 2 0.2812974933 7.6544941668 3 0.4458654183 12.1326152021 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.832613598885888 @@ 3 2 -7.726658946236646 @@ 3 3 -7.562091021255323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.877383 | | 3 1 | 2 2 | 6 | | -0.366158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4206 % Double Excitation Contribution : 8.5794 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.375257 | | 3 1 | 2 2 | 6 | | 0.878309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7831 % Double Excitation Contribution : 8.2169 % ||T1||/||T2|| : 3.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.955104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057330 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= 0.445865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175343 4.771321 2 0.281297 7.654494 3 0.445865 12.132615 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 -7.562091021209699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.877383 | | 3 1 | 2 2 | 6 | | -0.366158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4206 % Double Excitation Contribution : 8.5794 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.375257 | | 3 1 | 2 2 | 6 | | 0.878309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7831 % Double Excitation Contribution : 8.2169 % ||T1||/||T2|| : 3.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.955104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057330 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= 0.281297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175345 4.771375 2 0.281300 7.654552 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 -7.726656837117233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.877389 | | 3 1 | 2 2 | 6 | | -0.366145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4206 % Double Excitation Contribution : 8.5794 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.375244 | | 3 1 | 2 2 | 6 | | 0.878314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076474 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141566 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139953 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175346 4.771407 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.832610470587658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7108 % Double Excitation Contribution : 9.2892 % ||T1||/||T2|| : 3.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.877389 | | 3 1 | 2 2 | 6 | | -0.366145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060956 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.402629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1593995870 4.3374834046 2 0.2707964301 7.3687457023 3 0.4026180334 10.9557939979 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.848556852516381 @@ 3 2 -7.737160009405923 @@ 3 3 -7.605338406068578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.851323 | | 3 1 | 2 2 | 6 | | -0.474364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0162 % Double Excitation Contribution (+/-): 0.0016 % / 1.9823 % ||T1||/||T2|| : 7.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.492675 | | 3 1 | 2 2 | 6 | | 0.840760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1960 % Double Excitation Contribution (+/-): 0.0016 % / 1.8024 % ||T1||/||T2|| : 7.3778 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 | 6 | | -0.223126 | | 3 1 | 3 2 | 7 | | -0.962267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026863 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= 0.402618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159400 4.337483 2 0.270796 7.368746 3 0.402618 10.955794 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 -7.605338406184512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.851323 | | 3 1 | 2 2 | 6 | | -0.474364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0162 % Double Excitation Contribution (+/-): 0.0016 % / 1.9823 % ||T1||/||T2|| : 7.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.492675 | | 3 1 | 2 2 | 6 | | 0.840760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1960 % Double Excitation Contribution (+/-): 0.0016 % / 1.8024 % ||T1||/||T2|| : 7.3778 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 | 6 | | -0.223126 | | 3 1 | 3 2 | 7 | | -0.962267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026863 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= 0.270796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159398 4.337453 2 0.270795 7.368717 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 -7.737161060019904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.851328 | | 3 1 | 2 2 | 6 | | -0.474356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0162 % Double Excitation Contribution (+/-): 0.0016 % / 1.9823 % ||T1||/||T2|| : 7.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.492667 | | 3 1 | 2 2 | 6 | | 0.840765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037297 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051965 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028170 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159398 4.337429 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 -7.848558843726526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3294 % Double Excitation Contribution (+/-): 0.0018 % / 1.6688 % ||T1||/||T2|| : 7.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.851328 | | 3 1 | 2 2 | 6 | | -0.474356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025850 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.696975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4302274319 11.7070839469 2 0.5982978669 16.2805131294 3 0.6955736061 18.9275206429 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.577729007618443 @@ 4 2 -7.409658572569276 @@ 4 3 -7.312382833373278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4023 % Double Excitation Contribution : 10.5977 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945527 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073500 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114235 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155258 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131716 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0142 % Double Excitation Contribution : 98.9858 % ||T1||/||T2|| : 0.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.100704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.552417 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442572 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251217 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442572 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243635 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.251217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.020141 Printed all double excitations greater than 0.198983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631723 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303506 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631723 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430227 11.707084 2 0.598298 16.280529 3 0.695574 18.927536 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.312382256504724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4023 % Double Excitation Contribution : 10.5977 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945527 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073500 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114235 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155258 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131716 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0142 % Double Excitation Contribution : 98.9858 % ||T1||/||T2|| : 0.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.100704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.552417 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442572 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251217 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442572 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243635 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.251217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.020141 Printed all double excitations greater than 0.198983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631723 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303506 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631723 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430229 11.707122 2 0.598338 16.281598 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.409618718728157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4027 % Double Excitation Contribution : 10.5973 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073491 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114239 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155262 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131718 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0138 % Double Excitation Contribution : 98.9862 % ||T1||/||T2|| : 0.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.100684 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.552408 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442569 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251257 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442569 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243608 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.251257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.020137 Printed all double excitations greater than 0.198984 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430231 11.707184 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.577725333105264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4033 % Double Excitation Contribution : 10.5967 % ||T1||/||T2|| : 2.9046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073482 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114232 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155258 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131711 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.189107 Printed all double excitations greater than 0.065105 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.701938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4310501210 11.7294704573 2 0.5814649670 15.8224666211 3 0.7005425800 19.0627333001 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.576906318473537 @@ 4 2 -7.426491472533093 @@ 4 3 -7.307413859501381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9371 % Double Excitation Contribution (+/-): 0.0013 % / 2.0615 % ||T1||/||T2|| : 6.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989632 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0040 % / 99.9960 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.541602 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446923 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267546 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446923 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284805 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.267546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 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 : 19.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1887 % Double Excitation Contribution (+/-): 0.0017 % / 99.8096 % ||T1||/||T2|| : 0.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.043442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630072 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300231 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630071 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.008688 Printed all double excitations greater than 0.199811 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= 0.700543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431050 11.729470 2 0.581466 15.822483 3 0.700543 19.062749 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.307413288261358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9371 % Double Excitation Contribution (+/-): 0.0013 % / 2.0615 % ||T1||/||T2|| : 6.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989632 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0040 % / 99.9960 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.541602 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446923 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267546 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446923 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284805 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.267546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 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 : 19.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1887 % Double Excitation Contribution (+/-): 0.0017 % / 99.8096 % ||T1||/||T2|| : 0.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.043442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630072 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300231 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630071 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.008688 Printed all double excitations greater than 0.199811 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= 0.581466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431049 11.729430 2 0.581514 15.823804 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.426442313137160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9371 % Double Excitation Contribution (+/-): 0.0013 % / 2.0615 % ||T1||/||T2|| : 6.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989632 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0040 % / 99.9960 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.541588 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446919 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267585 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446918 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284775 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.267586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 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= 0.431049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431047 11.729382 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.576909551956435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9371 % Double Excitation Contribution (+/-): 0.0013 % / 2.0615 % ||T1||/||T2|| : 6.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989632 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028725 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9744110200 Total MP2 energy: -7.9993687107 Total CC2 energy: -7.9994779203 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1467857 | 3.99424 | 32215.729 | 96.27 | | ^1A1 | 2 | 0.2535691 | 6.89997 | 55651.975 | 97.25 | | ^1A1 | 3 | 0.2879203 | 7.83471 | 63191.196 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1276026 | 3.47224 | 28005.538 | 99.50 | | ^3A1 | 2 | 0.2218384 | 6.03653 | 48687.891 | 99.40 | | ^3A1 | 3 | 0.2881791 | 7.84175 | 63247.999 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1843907 | 5.01753 | 40469.073 | 95.56 | | ^1B1 | 2 | 0.2895807 | 7.87989 | 63555.617 | 96.11 | | ^1B1 | 3 | 0.4555019 | 12.39484 | 99971.107 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1646453 | 4.48023 | 36135.468 | 99.44 | | ^3B1 | 2 | 0.2770433 | 7.53873 | 60803.982 | 99.18 | | ^3B1 | 3 | 0.4088609 | 11.12567 | 89734.600 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1843907 | 5.01753 | 40469.073 | 95.56 | | ^1B2 | 2 | 0.2895807 | 7.87989 | 63555.617 | 96.11 | | ^1B2 | 3 | 0.4555019 | 12.39484 | 99971.107 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1646453 | 4.48023 | 36135.468 | 99.44 | | ^3B2 | 2 | 0.2770433 | 7.53873 | 60803.982 | 99.18 | | ^3B2 | 3 | 0.4088609 | 11.12567 | 89734.600 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4423130 | 12.03595 | 97076.476 | 95.40 | | ^1A2 | 2 | 0.7134577 | 19.41417 | 156585.859 | 0.22 | | ^1A2 | 3 | 0.8510025 | 23.15696 | 186773.465 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4405790 | 11.98876 | 96695.904 | 99.39 | | ^3A2 | 2 | 0.7128000 | 19.39627 | 156441.515 | 0.00 | | ^3A2 | 3 | 0.8510027 | 23.15696 | 186773.493 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8526922582 2 ^1A1 -7.7459088602 3 ^1A1 -7.7115576421 1 ^3A1 -7.8718752997 2 ^3A1 -7.7776395642 3 ^3A1 -7.7112988306 1 ^1B1 -7.8150872539 2 ^1B1 -7.7098972182 3 ^1B1 -7.5439760350 1 ^3B1 -7.8348326138 2 ^3B1 -7.7224345894 3 ^3B1 -7.5906169948 1 ^1B2 -7.8150872539 2 ^1B2 -7.7098972182 3 ^1B2 -7.5439760350 1 ^3B2 -7.8348326138 2 ^3B2 -7.7224345894 3 ^3B2 -7.5906169948 1 ^1A2 -7.5571649479 2 ^1A2 -7.2860202444 3 ^1A2 -7.1484753899 1 ^3A2 -7.5588989595 2 ^3A2 -7.2866779235 3 ^3A2 -7.1484752612 Total SCF energy: -7.9744110200 Total RSTAR energy: -7.9994779203 Total CCSD energy: -8.0079379859 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1377825 | 3.74925 | 30239.755 | 91.31 | | ^1A1 | 2 | 0.2444237 | 6.65111 | 53644.790 | 93.01 | | ^1A1 | 3 | 0.2812935 | 7.65439 | 61736.797 | 91.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1246729 | 3.39252 | 27362.535 | 98.77 | | ^3A1 | 2 | 0.2186833 | 5.95067 | 47995.427 | 98.57 | | ^3A1 | 3 | 0.2808893 | 7.64339 | 61648.082 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1753787 | 4.77230 | 38491.179 | 90.75 | | ^1B1 | 2 | 0.2813449 | 7.65578 | 61748.057 | 91.45 | | ^1B1 | 3 | 0.4458733 | 12.13283 | 97857.883 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1594111 | 4.33780 | 34986.683 | 98.34 | | ^3B1 | 2 | 0.2708150 | 7.36925 | 59437.013 | 98.02 | | ^3B1 | 3 | 0.4026289 | 10.95609 | 88366.831 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1753787 | 4.77230 | 38491.179 | 90.75 | | ^1B2 | 2 | 0.2813449 | 7.65578 | 61748.057 | 91.45 | | ^1B2 | 3 | 0.4458733 | 12.13283 | 97857.883 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1594111 | 4.33780 | 34986.683 | 98.34 | | ^3B2 | 2 | 0.2708150 | 7.36925 | 59437.013 | 98.02 | | ^3B2 | 3 | 0.4026289 | 10.95609 | 88366.831 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4302651 | 11.70811 | 94432.283 | 89.45 | | ^1A2 | 2 | 0.5997055 | 16.31882 | 131620.137 | 1.00 | | ^1A2 | 3 | 0.6969754 | 18.96566 | 152968.413 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4310508 | 11.72949 | 94604.723 | 97.95 | | ^3A2 | 2 | 0.5828935 | 15.86134 | 127930.342 | 0.00 | | ^3A2 | 3 | 0.7019379 | 19.10070 | 154057.566 | 0.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8701555242 2 ^1A1 -7.7635143336 3 ^1A1 -7.7266444391 1 ^3A1 -7.8832651022 2 ^3A1 -7.7892547288 3 ^3A1 -7.7270486522 1 ^1B1 -7.8325592694 2 ^1B1 -7.7265931334 3 ^1B1 -7.5620646610 1 ^3B1 -7.8485269292 2 ^3B1 -7.7371230240 3 ^3B1 -7.6053090755 1 ^1B2 -7.8325592694 2 ^1B2 -7.7265931334 3 ^1B2 -7.5620646610 1 ^3B2 -7.8485269292 2 ^3B2 -7.7371230240 3 ^3B2 -7.6053090755 1 ^1A2 -7.5776728430 2 ^1A2 -7.4082325118 3 ^1A2 -7.3109626059 1 ^3A2 -7.5768871461 2 ^3A2 -7.4250444518 3 ^3A2 -7.3060000585 Total SCF energy: -7.9744110200 Total RSTAR energy: -8.0079379859 Total CC3 energy: -8.0079564395 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1377150 | 3.74742 | 30224.943 | 91.26 | | ^1A1 | 2 | 0.2444226 | 6.65108 | 53644.557 | 92.98 | | ^1A1 | 3 | 0.2812711 | 7.65378 | 61731.864 | 91.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1247000 | 3.39326 | 27368.488 | 98.76 | | ^3A1 | 2 | 0.2187039 | 5.95124 | 47999.965 | 98.56 | | ^3A1 | 3 | 0.2808695 | 7.64285 | 61643.731 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1753460 | 4.77141 | 38483.992 | 90.71 | | ^1B1 | 2 | 0.2812996 | 7.65455 | 61738.126 | 91.42 | | ^1B1 | 3 | 0.4458654 | 12.13262 | 97856.147 | 91.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1593976 | 4.33743 | 34983.728 | 98.33 | | ^3B1 | 2 | 0.2707954 | 7.36872 | 59432.716 | 98.02 | | ^3B1 | 3 | 0.4026180 | 10.95579 | 88364.444 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1753460 | 4.77141 | 38483.992 | 90.71 | | ^1B2 | 2 | 0.2812996 | 7.65455 | 61738.126 | 91.42 | | ^1B2 | 3 | 0.4458654 | 12.13262 | 97856.147 | 91.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1593976 | 4.33743 | 34983.728 | 98.33 | | ^3B2 | 2 | 0.2707954 | 7.36872 | 59432.716 | 98.02 | | ^3B2 | 3 | 0.4026180 | 10.95579 | 88364.444 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4302311 | 11.70718 | 94424.813 | 89.40 | | ^1A2 | 2 | 0.5983377 | 16.28160 | 131319.949 | 1.01 | | ^1A2 | 3 | 0.6955742 | 18.92754 | 152660.886 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4310469 | 11.72938 | 94603.856 | 97.94 | | ^3A2 | 2 | 0.5815141 | 15.82380 | 127627.597 | 0.00 | | ^3A2 | 3 | 0.7005432 | 19.06275 | 153751.448 | 0.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8702414630 2 ^1A1 -7.7635338505 3 ^1A1 -7.7266853689 1 ^3A1 -7.8832564303 2 ^3A1 -7.7892525049 3 ^3A1 -7.7270869313 1 ^1B1 -7.8326104706 2 ^1B1 -7.7266568371 3 ^1B1 -7.5620910212 1 ^3B1 -7.8485588437 2 ^3B1 -7.7371610600 3 ^3B1 -7.6053384062 1 ^1B2 -7.8326104706 2 ^1B2 -7.7266568371 3 ^1B2 -7.5620910212 1 ^3B2 -7.8485588437 2 ^3B2 -7.7371610600 3 ^3B2 -7.6053384062 1 ^1A2 -7.5777253331 2 ^1A2 -7.4096187187 3 ^1A2 -7.3123822565 1 ^3A2 -7.5769095520 2 ^3A2 -7.4264423131 3 ^3A2 -7.3074132883 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 174.490 25.932 Date and time (Linux) : Wed Oct 9 17:20:49 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 55 seconds Total wall time used in DALTON: 25.98 seconds Date and time (Linux) : Wed Oct 9 17:20:49 2019 Host name : nazare064.cluster