************************************************************************ *************** 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 17:20:38 2019 Host name : nazare063.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 3.000 ******************************************************************* *********** 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 -0.37681195 Isotope 1 1 : 0.00000000 0.00000000 2.62318805 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 -0.3768119464 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.220946 0.000000 1.000000 0.000000 IC 2.220946 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 227551.20 MHz ( 7.590291 cm-1) @ Nuclear repulsion energy : 1.000000000000 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 1.49275221 3.79419743 12.65608032 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: 0.03 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 -2.483663 -0.580636 -0.169554 -0.070147 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 17:20:38 2019 Host name : nazare063.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 -7.94048132814 5.66D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.966202 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98003884327 1.47D-01 -3.96D-02 2 0 0 0 Virial theorem: -V/T = 1.993924 @ MULPOP Li 0.31; H -0.31; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98342493495 2.45D-02 -3.39D-03 2 0 0 0 Virial theorem: -V/T = 1.999955 @ MULPOP Li 0.16; H -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98359476087 3.20D-03 -1.70D-04 2 0 0 0 Virial theorem: -V/T = 2.000512 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 5 -7.98359925470 7.68D-04 -4.49D-06 2 0 0 0 Virial theorem: -V/T = 2.000464 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 6 -7.98359966500 1.92D-04 -4.10D-07 2 0 0 0 Virial theorem: -V/T = 2.000451 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 7 -7.98359968811 1.27D-05 -2.31D-08 2 0 0 0 Virial theorem: -V/T = 2.000445 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 8 -7.98359968817 1.57D-06 -5.85D-11 2 0 0 0 Virial theorem: -V/T = 2.000444 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 9 -7.98359968817 3.21D-07 -9.11D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983599688167 3.21D-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 -2.44968280 -0.30083397 0.00188660 0.10037918 0.15038711 0.28707770 0.36721556 0.59424139 0.72954480 0.92761111 2.01975525 2 B1 0.04283984 0.17884301 0.36360668 1.78661220 3 B2 0.04283984 0.17884301 0.36360668 1.78661220 4 A2 0.36721556 E(LUMO) : 0.00188660 au (symmetry 1) - E(HOMO) : -0.30083397 au (symmetry 1) ------------------------------------------ gap : 0.30272057 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.018 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983599688167 @ Nuclear repulsion: 1.000000000000 @ Electronic energy: -8.983599688167 @ Final gradient norm: 0.000000320577 Date and time (Linux) : Wed Oct 9 17:20:38 2019 Host name : nazare063.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 0.9985 -0.0251 0.1281 -0.0131 -0.3966 -0.2808 -0.0000 2 Li :s -0.0013 0.3103 0.0703 0.0280 -1.3047 -0.8372 -0.0000 3 Li :s -0.0040 0.1110 -0.8191 0.7042 1.6362 0.4384 0.0000 4 Li :pz -0.0143 0.2801 0.2007 -0.3373 0.7720 -0.7974 -0.0000 5 Li :pz 0.0028 0.0076 0.4925 1.1105 -0.3004 0.2637 -0.0000 6 Li :dxx -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 -0.5000 7 Li :dyy -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 0.5000 8 Li :dzz -0.0045 0.0286 -0.0266 0.0280 -0.0747 0.3282 -0.0000 9 H :s 0.0064 0.6722 0.1166 -0.1633 0.0355 0.1697 0.0000 10 H :s 0.0102 -0.0950 0.0395 -0.5023 -0.3375 0.4295 -0.0000 11 H :pz -0.0015 -0.0129 -0.0006 0.0067 0.0118 0.0092 -0.0000 Orbital 8 9 10 11 1 Li :s -1.0198 -0.6874 -0.0863 0.8331 2 Li :s -2.5481 -3.2774 -0.7180 2.3340 3 Li :s -0.0616 -0.4498 0.2091 -0.0070 4 Li :pz -2.3855 0.4484 -0.2892 1.4376 5 Li :pz -0.0204 -0.0495 0.2916 -0.1249 6 Li :dxx 0.5205 0.9602 0.3000 -0.4560 7 Li :dyy 0.5205 0.9602 0.3000 -0.4560 8 Li :dzz -0.8405 1.2373 -0.0663 0.1315 9 H :s -0.1496 -0.3878 2.4179 0.0817 10 H :s 3.8709 -0.2169 -2.3292 -2.0403 11 H :pz -0.0141 0.0259 -0.0297 1.1874 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0807 -1.2693 0.1547 -0.2011 2 Li :px 0.9457 0.8655 -0.0541 0.0566 3 Li :dxz -0.0528 0.1199 0.9929 -0.3028 4 H :px 0.0076 -0.0106 -0.0037 1.0584 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0807 -1.2693 0.1547 -0.2011 2 Li :py 0.9457 0.8655 -0.0541 0.0566 3 Li :dyz -0.0528 0.1199 0.9929 -0.3028 4 H :py 0.0076 -0.0106 -0.0037 1.0584 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:38 2019 Host name : nazare063.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 : -8.0076496014576684 Iter. 1: Coupled cluster CC2 energy : -8.0076474871414565 Iter. 2: Coupled cluster CC2 energy : -8.0077813655986301 Iter. 3: Coupled cluster CC2 energy : -8.0077954221756773 Iter. 4: Coupled cluster CC2 energy : -8.0077922477747094 Iter. 5: Coupled cluster CC2 energy : -8.0077925539714201 Iter. 6: Coupled cluster CC2 energy : -8.0077925900795055 Iter. 7: Coupled cluster CC2 energy : -8.0077925848313587 CC2 energy converged to within 0.10D-07 is -8.007792584831 Final 2-norm of the CC vector function: 1.43612081D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835996882 Total MP2 energy: -8.0076496015 Total CC2 energy: -8.0077925848 +--------------------------------------------+ ! 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 0.1379459874 3.7537012631 2 0.2483001895 6.7565918557 3 0.2819007630 7.6709099710 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.869846597442170 @@ 1 2 -7.759492395336625 @@ 1 3 -7.725891821833152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9490 % Double Excitation Contribution : 4.0510 % ||T1||/||T2|| : 4.8667 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 | | 0.940873 | | 1 1 | 3 2 | 12 | | 0.236125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.099800 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.125769 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.079030 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2761 % Double Excitation Contribution : 2.7239 % ||T1||/||T2|| : 5.9759 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 | | 0.967985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052054 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118573 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.039292 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.050417 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6437 % Double Excitation Contribution : 4.3563 % ||T1||/||T2|| : 4.6857 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 | | -0.251647 | | 1 1 | 3 2 | 12 | | 0.933457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.110890 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.120724 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083237 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041743 -------------------------- 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 0.1176628013 3.2017676924 2 0.2143342638 5.8323320014 3 0.2822681304 7.6809065454 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890129783568075 @@ 1 2 -7.793458321039088 @@ 1 3 -7.725524454472424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.0014 % / 0.5082 % ||T1||/||T2|| : 13.9720 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 | | 0.898402 | | 1 1 | 2 2 | 11 | | -0.337846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.041936 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037528 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3911 % Double Excitation Contribution (+/-): 0.0007 % / 0.6081 % ||T1||/||T2|| : 12.7767 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 | | 0.313053 | | 1 1 | 2 2 | 11 | | 0.895413 | | 1 1 | 3 2 | 12 | | 0.247934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.057831 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.019654 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.022318 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9908 % Double Excitation Contribution (+/-): 0.0014 % / 1.0078 % ||T1||/||T2|| : 9.9041 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 | | -0.260508 | | 1 1 | 3 2 | 12 | | 0.944013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037849 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041039 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.057342 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042509 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020092 ******************************************************************************* -------------------------- 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 0.1751647120 4.7664742780 2 0.2804152994 7.6304884504 3 0.4469125059 12.1611079065 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.832627872840808 @@ 2 2 -7.727377285430268 @@ 2 3 -7.560880078923215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2645 % Double Excitation Contribution : 4.7355 % ||T1||/||T2|| : 4.4852 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 | | 0.913258 | | 2 1 | 2 2 | 6 | | -0.339984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.102616 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.126146 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087357 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067983 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7935 % Double Excitation Contribution : 4.2065 % ||T1||/||T2|| : 4.7721 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 | | 0.343313 | | 2 1 | 2 2 | 6 | | 0.915044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066888 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.090085 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.099438 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.097650 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6359 % Double Excitation Contribution : 3.3641 % ||T1||/||T2|| : 5.3597 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 | | 0.980721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.053451 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.046157 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.064400 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085975 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.082490 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036683 ******************************************************************************* -------------------------- 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 0.1584042904 4.3104000068 2 0.2709656950 7.3733516349 3 0.4010697808 10.9136639001 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.849388294424426 @@ 2 2 -7.736826889811363 @@ 2 3 -7.606722804040492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3914 % Double Excitation Contribution (+/-): 0.0011 % / 0.6074 % ||T1||/||T2|| : 12.7795 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 | | 0.874263 | | 2 1 | 2 2 | 6 | | -0.440647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032387 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047181 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030709 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.0011 % / 0.8545 % ||T1||/||T2|| : 10.7650 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 | | 0.463504 | | 2 1 | 2 2 | 6 | | 0.862288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027221 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038661 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022207 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019586 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034589 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.045584 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031255 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3552 % Double Excitation Contribution (+/-): 0.0009 % / 0.6439 % ||T1||/||T2|| : 12.4129 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 | | -0.239346 | | 2 1 | 3 2 | 7 | | -0.963310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021683 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019252 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.036380 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041058 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031237 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016060 ******************************************************************************* -------------------------- 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 0.1751647120 4.7664742780 2 0.2804152994 7.6304884504 3 0.4469125059 12.1611079065 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.832627872840807 @@ 3 2 -7.727377285430269 @@ 3 3 -7.560880078923215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2645 % Double Excitation Contribution : 4.7355 % ||T1||/||T2|| : 4.4852 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 | | 0.913258 | | 3 1 | 2 2 | 6 | | -0.339984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.102616 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.126146 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087357 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067983 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7935 % Double Excitation Contribution : 4.2065 % ||T1||/||T2|| : 4.7721 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 | | 0.343313 | | 3 1 | 2 2 | 6 | | 0.915044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066888 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.090085 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.099438 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.097650 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6359 % Double Excitation Contribution : 3.3641 % ||T1||/||T2|| : 5.3597 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 | | 0.980721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.053451 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.046157 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.064400 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085975 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.082490 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036683 ******************************************************************************* -------------------------- 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 0.1584042904 4.3104000068 2 0.2709656950 7.3733516349 3 0.4010697808 10.9136639001 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.849388294424425 @@ 3 2 -7.736826889811364 @@ 3 3 -7.606722804040494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3914 % Double Excitation Contribution (+/-): 0.0011 % / 0.6074 % ||T1||/||T2|| : 12.7795 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 | | 0.874263 | | 3 1 | 2 2 | 6 | | -0.440647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032387 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047181 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030709 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.0011 % / 0.8545 % ||T1||/||T2|| : 10.7650 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 | | 0.463504 | | 3 1 | 2 2 | 6 | | 0.862288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027221 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038661 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022207 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019586 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034589 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.045584 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031255 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3552 % Double Excitation Contribution (+/-): 0.0009 % / 0.6439 % ||T1||/||T2|| : 12.4129 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 | | -0.239346 | | 3 1 | 3 2 | 7 | | -0.963310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021683 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019252 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.036380 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041058 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031237 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016060 ******************************************************************************* -------------------------- 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 0.4340078842 11.8099552872 2 0.6880991424 18.7241301378 3 0.8233507910 22.4045147122 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.573784700628030 @@ 4 2 -7.319693442451745 @@ 4 3 -7.184441793878382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0543 % Double Excitation Contribution : 4.9457 % ||T1||/||T2|| : 4.3840 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 | | 0.974957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.055878 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044921 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044921 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.052016 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.094035 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.106606 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.104124 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2671 % Double Excitation Contribution : 99.7329 % ||T1||/||T2|| : 0.0517 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 | | 0.051680 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010336 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4045 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 | -0.707102 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707111 | +=============================================================================+ 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 0.4332550961 11.7894708806 2 0.6873476077 18.7036798391 3 0.8233508722 22.4045169230 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.574537488744160 @@ 4 2 -7.320444977126435 @@ 4 3 -7.184441712632576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3299 % Double Excitation Contribution (+/-): 0.0008 % / 0.6693 % ||T1||/||T2|| : 12.1748 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 | | 0.996643 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.037693 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.048150 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.039491 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7037 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 : 22.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution (+/-): 0.0000 % / 99.9999 % ||T1||/||T2|| : 0.0009 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 2 2 2 | 5 6 | (-) 45 | 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 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 : -8.0077925848313587 Iter. 1: Coupled cluster CCSD energy : -8.0134952329730886 Iter. 2: Coupled cluster CCSD energy : -8.0158590353948806 Iter. 3: Coupled cluster CCSD energy : -8.0160085811626587 Iter. 4: Coupled cluster CCSD energy : -8.0160915649459241 Iter. 5: Coupled cluster CCSD energy : -8.0160819263829985 Iter. 6: Coupled cluster CCSD energy : -8.0160812416877842 Iter. 7: Coupled cluster CCSD energy : -8.0160839230592753 Iter. 8: Coupled cluster CCSD energy : -8.0160845284779771 Iter. 9: Coupled cluster CCSD energy : -8.0160844780471443 Iter. 10: Coupled cluster CCSD energy : -8.0160844617687808 Iter. 11: Coupled cluster CCSD energy : -8.0160844665268520 CCSD energy converged to within 0.10D-07 is -8.016084466527 Final 2-norm of the CC vector function: 4.49629782D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0077925848 Total CCSD energy: -8.0160844665 +--------------------------------------------+ ! 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 0.1285117998 3.4969839599 2 0.2390223271 6.5041283786 3 0.2748291416 7.4784813635 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.887572666724934 @@ 1 2 -7.777062139385850 @@ 1 3 -7.741255324950476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5713 % Double Excitation Contribution : 9.4287 % ||T1||/||T2|| : 3.0993 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 | | 0.910238 | | 1 1 | 3 2 | 12 | | 0.235534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123497 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184479 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141435 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.190338 Printed all double excitations greater than 0.061413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7914 % Double Excitation Contribution : 7.2086 % ||T1||/||T2|| : 3.5878 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 | | 0.939827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094200 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172623 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105248 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192657 Printed all double excitations greater than 0.053698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1993 % Double Excitation Contribution : 8.8007 % ||T1||/||T2|| : 3.2191 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 | | -0.260327 | | 1 1 | 3 2 | 12 | | 0.905332 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127530 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.165842 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138381 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190997 Printed all double excitations greater than 0.059332 -------------------------- 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 0.1146083183 3.1186509833 2 0.2115137304 5.7555813837 3 0.2744852678 7.4691240824 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.901476148213817 @@ 1 2 -7.804570736124705 @@ 1 3 -7.741599198714465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.0020 % / 1.2820 % ||T1||/||T2|| : 8.7685 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 | | 0.906036 | | 1 1 | 2 2 | 11 | | -0.307474 | | 1 1 | 3 2 | 12 | | 0.198921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061506 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058573 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5276 % Double Excitation Contribution (+/-): 0.0008 % / 1.4716 % ||T1||/||T2|| : 8.1801 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 | | 0.255539 | | 1 1 | 2 2 | 11 | | 0.909980 | | 1 1 | 3 2 | 12 | | 0.245121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081662 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027472 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043687 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6508 % Double Excitation Contribution (+/-): 0.0018 % / 2.3474 % ||T1||/||T2|| : 6.4473 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 | | -0.270410 | | 1 1 | 3 2 | 12 | | 0.932954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040401 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060985 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084406 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070489 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030654 ******************************************************************************* -------------------------- 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 0.1657290396 4.5097165721 2 0.2714630350 7.3868849455 3 0.4365394401 11.8788424273 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850355426898048 @@ 2 2 -7.744621431478152 @@ 2 3 -7.579545026430628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0594 % Double Excitation Contribution : 9.9406 % ||T1||/||T2|| : 3.0099 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 | | 0.879614 | | 2 1 | 2 2 | 6 | | -0.350884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126041 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169295 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134653 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129212 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066642 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189799 Printed all double excitations greater than 0.063058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.363184 | | 2 1 | 2 2 | 6 | | 0.878570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076823 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126499 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.151894 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151276 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0071 % Double Excitation Contribution : 8.9929 % ||T1||/||T2|| : 3.1812 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 | | 0.949908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.114924 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163185 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.154849 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190795 Printed all double excitations greater than 0.059976 ******************************************************************************* -------------------------- 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 0.1523309977 4.1451373062 2 0.2639028773 7.1811625889 3 0.3945080500 10.7351101227 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863753468802490 @@ 2 2 -7.752181589206013 @@ 2 3 -7.621576416517936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1390 % Double Excitation Contribution (+/-): 0.0016 % / 1.8594 % ||T1||/||T2|| : 7.2619 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 | | 0.870708 | | 2 1 | 2 2 | 6 | | -0.438407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053237 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074260 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057193 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058877 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030311 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8381 % Double Excitation Contribution (+/-): 0.0015 % / 2.1605 % ||T1||/||T2|| : 6.7272 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 | | 0.457525 | | 2 1 | 2 2 | 6 | | 0.860773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031648 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046495 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032570 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035917 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055443 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074599 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059324 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0648 % Double Excitation Contribution (+/-): 0.0011 % / 1.9341 % ||T1||/||T2|| : 7.1186 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 | | -0.209647 | | 2 1 | 3 2 | 7 | | -0.964454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030877 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029819 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063303 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073408 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057195 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027822 ******************************************************************************* -------------------------- 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 0.1657290396 4.5097165721 2 0.2714630350 7.3868849455 3 0.4365394401 11.8788424273 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850355426898049 @@ 3 2 -7.744621431478154 @@ 3 3 -7.579545026430629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0594 % Double Excitation Contribution : 9.9406 % ||T1||/||T2|| : 3.0099 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 | | 0.879614 | | 3 1 | 2 2 | 6 | | -0.350884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126041 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169295 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134653 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129212 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066642 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189799 Printed all double excitations greater than 0.063058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6911 % Double Excitation Contribution : 9.3089 % ||T1||/||T2|| : 3.1213 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 | | 0.363184 | | 3 1 | 2 2 | 6 | | 0.878570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076823 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126499 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.151894 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151276 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0071 % Double Excitation Contribution : 8.9929 % ||T1||/||T2|| : 3.1812 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 | | 0.949908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.114924 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163185 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.154849 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190795 Printed all double excitations greater than 0.059976 ******************************************************************************* -------------------------- 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 0.1523309977 4.1451373062 2 0.2639028773 7.1811625889 3 0.3945080500 10.7351101227 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863753468802490 @@ 3 2 -7.752181589206014 @@ 3 3 -7.621576416517936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1390 % Double Excitation Contribution (+/-): 0.0016 % / 1.8594 % ||T1||/||T2|| : 7.2619 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 | | 0.870708 | | 3 1 | 2 2 | 6 | | -0.438407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053237 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074260 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057193 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058877 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030311 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8381 % Double Excitation Contribution (+/-): 0.0015 % / 2.1605 % ||T1||/||T2|| : 6.7272 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 | | 0.457525 | | 3 1 | 2 2 | 6 | | 0.860773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031648 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046495 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032570 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035917 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055443 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074599 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059324 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0648 % Double Excitation Contribution (+/-): 0.0011 % / 1.9341 % ||T1||/||T2|| : 7.1186 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 | | -0.209647 | | 3 1 | 3 2 | 7 | | -0.964454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030877 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029819 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063303 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073408 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057195 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027822 ******************************************************************************* -------------------------- 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 0.4221888413 11.4883427687 2 0.5840506182 15.8928257712 3 0.6782544228 18.4562416901 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.593895625267115 @@ 4 2 -7.432033848279589 @@ 4 3 -7.337830043755823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1587 % Double Excitation Contribution : 10.8413 % ||T1||/||T2|| : 2.8678 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 | | 0.944238 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.124838 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164317 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.143912 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.188848 Printed all double excitations greater than 0.065852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6679 % Double Excitation Contribution : 99.3321 % ||T1||/||T2|| : 0.0820 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 | | -0.081722 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.604854 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423153 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.263517 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423153 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.263517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.016345 Printed all double excitations greater than 0.199331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4562 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 | -0.630069 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.304774 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630069 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.304774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 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 0.4227924887 11.5047688508 2 0.5697713414 15.5042668827 3 0.6831810179 18.5903011628 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.593291977837575 @@ 4 2 -7.446313125124368 @@ 4 3 -7.332903448636912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7227 % Double Excitation Contribution (+/-): 0.0009 % / 2.2764 % ||T1||/||T2|| : 6.5506 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 | | 0.988548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066280 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086568 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074779 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0031 % / 99.9969 % ||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 | 0.601980 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429012 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.280679 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429010 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216607 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.280682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 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 : 18.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1522 % Double Excitation Contribution (+/-): 0.0014 % / 99.8464 % ||T1||/||T2|| : 0.0390 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 | | 0.039018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628318 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301832 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628325 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007804 Printed all double excitations greater than 0.199848 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 : -8.0160844665268520 Iter. 1: Coupled cluster CC3 energy : -8.0160961073805144 Iter. 2: Coupled cluster CC3 energy : -8.0160982723964942 Iter. 3: Coupled cluster CC3 energy : -8.0160991980650032 Iter. 4: Coupled cluster CC3 energy : -8.0160996079484779 Iter. 5: Coupled cluster CC3 energy : -8.0160996721729543 Iter. 6: Coupled cluster CC3 energy : -8.0160996474862767 Iter. 7: Coupled cluster CC3 energy : -8.0160996470311190 CC3 energy converged to within 0.10D-07 is -8.016099647031 Final 2-norm of the CC vector function: 3.41814292D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0160844665 Total CC3 energy: -8.0160996470 +--------------------------------------------+ ! 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= 0.274829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284280028 3.4947037278 2 0.2390103309 6.5038019442 3 0.2747866761 7.4773258196 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.887671644219156 @@ 1 2 -7.777089316134351 @@ 1 3 -7.741312970914080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5291 % Double Excitation Contribution : 9.4709 % ||T1||/||T2|| : 3.0917 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 | | 0.909943 | | 1 1 | 3 2 | 12 | | 0.235638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190294 Printed all double excitations greater than 0.061550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7741 % Double Excitation Contribution : 7.2259 % ||T1||/||T2|| : 3.5832 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 | | 0.939738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1676 % Double Excitation Contribution : 8.8324 % ||T1||/||T2|| : 3.2128 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 | | -0.260560 | | 1 1 | 3 2 | 12 | | 0.905191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127879 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.166196 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138641 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059439 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= 0.274787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128428 3.494704 2 0.239010 6.503802 3 0.274787 7.477326 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 -7.741312970355272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5291 % Double Excitation Contribution : 9.4709 % ||T1||/||T2|| : 3.0917 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 | | 0.909943 | | 1 1 | 3 2 | 12 | | 0.235638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190294 Printed all double excitations greater than 0.061550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7741 % Double Excitation Contribution : 7.2259 % ||T1||/||T2|| : 3.5832 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 | | 0.939738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1676 % Double Excitation Contribution : 8.8324 % ||T1||/||T2|| : 3.2128 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 | | -0.260560 | | 1 1 | 3 2 | 12 | | 0.905191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127879 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.166196 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138641 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059439 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= 0.239010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128429 3.494722 2 0.239010 6.503801 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 -7.777089333045645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5291 % Double Excitation Contribution : 9.4709 % ||T1||/||T2|| : 3.0917 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 | | 0.909943 | | 1 1 | 3 2 | 12 | | 0.235638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190294 Printed all double excitations greater than 0.061549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7741 % Double Excitation Contribution : 7.2259 % ||T1||/||T2|| : 3.5832 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 | | 0.939738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053762 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128431 3.494775 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 -7.887669040903124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5291 % Double Excitation Contribution : 9.4709 % ||T1||/||T2|| : 3.0917 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 | | 0.909943 | | 1 1 | 3 2 | 12 | | 0.235638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190294 Printed all double excitations greater than 0.061549 -------------------------- 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= 0.274485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1146137427 3.1187985881 2 0.2115223502 5.7558159394 3 0.2744416786 7.4679379608 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.901485904340569 @@ 1 2 -7.804577296863322 @@ 1 3 -7.741657968387171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.0020 % / 1.2866 % ||T1||/||T2|| : 8.7522 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 | | 0.906031 | | 1 1 | 2 2 | 11 | | -0.307312 | | 1 1 | 3 2 | 12 | | 0.199135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5236 % Double Excitation Contribution (+/-): 0.0008 % / 1.4755 % ||T1||/||T2|| : 8.1691 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 | | 0.255360 | | 1 1 | 2 2 | 11 | | 0.909980 | | 1 1 | 3 2 | 12 | | 0.245189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6405 % Double Excitation Contribution (+/-): 0.0019 % / 2.3576 % ||T1||/||T2|| : 6.4329 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 | | -0.270525 | | 1 1 | 3 2 | 12 | | 0.932835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040485 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061213 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084607 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070635 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030721 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= 0.274442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114614 3.118799 2 0.211522 5.755816 3 0.274442 7.467938 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 -7.741657968608424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.0020 % / 1.2866 % ||T1||/||T2|| : 8.7522 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 | | 0.906031 | | 1 1 | 2 2 | 11 | | -0.307312 | | 1 1 | 3 2 | 12 | | 0.199135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5236 % Double Excitation Contribution (+/-): 0.0008 % / 1.4755 % ||T1||/||T2|| : 8.1691 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 | | 0.255360 | | 1 1 | 2 2 | 11 | | 0.909980 | | 1 1 | 3 2 | 12 | | 0.245189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6405 % Double Excitation Contribution (+/-): 0.0019 % / 2.3576 % ||T1||/||T2|| : 6.4329 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 | | -0.270525 | | 1 1 | 3 2 | 12 | | 0.932835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040485 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061213 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084607 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070635 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030721 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= 0.211522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114613 3.118785 2 0.211522 5.755806 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.804577651031458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.0020 % / 1.2866 % ||T1||/||T2|| : 8.7522 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 | | 0.906031 | | 1 1 | 2 2 | 11 | | -0.307312 | | 1 1 | 3 2 | 12 | | 0.199135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5237 % Double Excitation Contribution (+/-): 0.0008 % / 1.4755 % ||T1||/||T2|| : 8.1691 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 | | 0.255358 | | 1 1 | 2 2 | 11 | | 0.909981 | | 1 1 | 3 2 | 12 | | 0.245188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024301 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114613 3.118766 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 -7.901487102444241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.0020 % / 1.2866 % ||T1||/||T2|| : 8.7522 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 | | 0.906031 | | 1 1 | 2 2 | 11 | | -0.307312 | | 1 1 | 3 2 | 12 | | 0.199135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 ******************************************************************************* -------------------------- 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= 0.436539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656791915 4.5083601351 2 0.2714006462 7.3851872584 3 0.4365154219 11.8781888597 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850420455546437 @@ 2 2 -7.744699000836246 @@ 2 3 -7.579584225100244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879308 | | 2 1 | 2 2 | 6 | | -0.351178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6640 % Double Excitation Contribution : 9.3360 % ||T1||/||T2|| : 3.1163 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 | | 0.363529 | | 2 1 | 2 2 | 6 | | 0.878275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9785 % Double Excitation Contribution : 9.0215 % ||T1||/||T2|| : 3.1756 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 | | 0.949771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190765 Printed all double excitations greater than 0.060072 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= 0.436515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165679 4.508360 2 0.271401 7.385187 3 0.436515 11.878189 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 -7.579584224887800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879308 | | 2 1 | 2 2 | 6 | | -0.351178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6640 % Double Excitation Contribution : 9.3360 % ||T1||/||T2|| : 3.1163 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 | | 0.363529 | | 2 1 | 2 2 | 6 | | 0.878275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9785 % Double Excitation Contribution : 9.0215 % ||T1||/||T2|| : 3.1756 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 | | 0.949771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190765 Printed all double excitations greater than 0.060072 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= 0.271401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165682 4.508426 2 0.271403 7.385259 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.744696378095416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879314 | | 2 1 | 2 2 | 6 | | -0.351165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6640 % Double Excitation Contribution : 9.3360 % ||T1||/||T2|| : 3.1163 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 | | 0.363516 | | 2 1 | 2 2 | 6 | | 0.878280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077009 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126796 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152136 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151436 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165683 4.508466 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 -7.850416561334209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879314 | | 2 1 | 2 2 | 6 | | -0.351165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 ******************************************************************************* -------------------------- 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= 0.394508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523032723 4.1443828591 2 0.2638666746 7.1801774636 3 0.3944817290 10.7343938924 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863796374727245 @@ 2 2 -7.752232972399189 @@ 2 3 -7.621617918003661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870557 | | 2 1 | 2 2 | 6 | | -0.438632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8309 % Double Excitation Contribution (+/-): 0.0015 % / 2.1676 % ||T1||/||T2|| : 6.7158 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 | | 0.457719 | | 2 1 | 2 2 | 6 | | 0.860649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0567 % Double Excitation Contribution (+/-): 0.0011 % / 1.9422 % ||T1||/||T2|| : 7.1034 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 | | -0.209461 | | 2 1 | 3 2 | 7 | | -0.964459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027881 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= 0.394482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152303 4.144383 2 0.263867 7.180177 3 0.394482 10.734394 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 -7.621617918126039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870557 | | 2 1 | 2 2 | 6 | | -0.438632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8309 % Double Excitation Contribution (+/-): 0.0015 % / 2.1676 % ||T1||/||T2|| : 6.7158 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 | | 0.457719 | | 2 1 | 2 2 | 6 | | 0.860649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0567 % Double Excitation Contribution (+/-): 0.0011 % / 1.9422 % ||T1||/||T2|| : 7.1034 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 | | -0.209461 | | 2 1 | 3 2 | 7 | | -0.964459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027881 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= 0.263867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152303 4.144372 2 0.263866 7.180170 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.752233237830832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870560 | | 2 1 | 2 2 | 6 | | -0.438626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8309 % Double Excitation Contribution (+/-): 0.0015 % / 2.1676 % ||T1||/||T2|| : 6.7158 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 | | 0.457713 | | 2 1 | 2 2 | 6 | | 0.860652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059421 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152303 4.144363 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.863797093220967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870560 | | 2 1 | 2 2 | 6 | | -0.438626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 ******************************************************************************* -------------------------- 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= 0.436539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656791915 4.5083601351 2 0.2714006462 7.3851872584 3 0.4365154219 11.8781888597 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850420455546435 @@ 3 2 -7.744699000836247 @@ 3 3 -7.579584225100244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879308 | | 3 1 | 2 2 | 6 | | -0.351178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6640 % Double Excitation Contribution : 9.3360 % ||T1||/||T2|| : 3.1163 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 | | 0.363529 | | 3 1 | 2 2 | 6 | | 0.878275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9785 % Double Excitation Contribution : 9.0215 % ||T1||/||T2|| : 3.1756 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 | | 0.949771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190765 Printed all double excitations greater than 0.060072 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= 0.436515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165679 4.508360 2 0.271401 7.385187 3 0.436515 11.878189 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 -7.579584224887800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879308 | | 3 1 | 2 2 | 6 | | -0.351178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6640 % Double Excitation Contribution : 9.3360 % ||T1||/||T2|| : 3.1163 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 | | 0.363529 | | 3 1 | 2 2 | 6 | | 0.878275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9785 % Double Excitation Contribution : 9.0215 % ||T1||/||T2|| : 3.1756 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 | | 0.949771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190765 Printed all double excitations greater than 0.060072 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= 0.271401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165682 4.508426 2 0.271403 7.385259 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.744696378095416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879314 | | 3 1 | 2 2 | 6 | | -0.351165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6640 % Double Excitation Contribution : 9.3360 % ||T1||/||T2|| : 3.1163 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 | | 0.363516 | | 3 1 | 2 2 | 6 | | 0.878280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077009 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126796 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152136 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151436 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061110 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165683 4.508466 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 -7.850416561334209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0265 % Double Excitation Contribution : 9.9735 % ||T1||/||T2|| : 3.0044 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 | | 0.879314 | | 3 1 | 2 2 | 6 | | -0.351165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189765 Printed all double excitations greater than 0.063162 ******************************************************************************* -------------------------- 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= 0.394508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523032723 4.1443828591 2 0.2638666746 7.1801774636 3 0.3944817290 10.7343938924 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863796374727245 @@ 3 2 -7.752232972399190 @@ 3 3 -7.621617918003661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870557 | | 3 1 | 2 2 | 6 | | -0.438632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8309 % Double Excitation Contribution (+/-): 0.0015 % / 2.1676 % ||T1||/||T2|| : 6.7158 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 | | 0.457719 | | 3 1 | 2 2 | 6 | | 0.860649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0567 % Double Excitation Contribution (+/-): 0.0011 % / 1.9422 % ||T1||/||T2|| : 7.1034 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 | | -0.209461 | | 3 1 | 3 2 | 7 | | -0.964459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027881 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= 0.394482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152303 4.144383 2 0.263867 7.180177 3 0.394482 10.734394 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 -7.621617918126039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870557 | | 3 1 | 2 2 | 6 | | -0.438632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8309 % Double Excitation Contribution (+/-): 0.0015 % / 2.1676 % ||T1||/||T2|| : 6.7158 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 | | 0.457719 | | 3 1 | 2 2 | 6 | | 0.860649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0567 % Double Excitation Contribution (+/-): 0.0011 % / 1.9422 % ||T1||/||T2|| : 7.1034 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 | | -0.209461 | | 3 1 | 3 2 | 7 | | -0.964459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027881 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= 0.263867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152303 4.144372 2 0.263866 7.180170 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.752233237830833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870560 | | 3 1 | 2 2 | 6 | | -0.438626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8309 % Double Excitation Contribution (+/-): 0.0015 % / 2.1676 % ||T1||/||T2|| : 6.7158 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 | | 0.457713 | | 3 1 | 2 2 | 6 | | 0.860652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059421 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152303 4.144363 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.863797093220967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1323 % Double Excitation Contribution (+/-): 0.0016 % / 1.8661 % ||T1||/||T2|| : 7.2485 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 | | 0.870560 | | 3 1 | 2 2 | 6 | | -0.438626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027333 ******************************************************************************* -------------------------- 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= 0.678254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4221448876 11.4871467294 2 0.5830606581 15.8658875839 3 0.6772811261 18.4297569395 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.593954759406351 @@ 4 2 -7.433038988980743 @@ 4 3 -7.338818520966252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1224 % Double Excitation Contribution : 10.8776 % ||T1||/||T2|| : 2.8624 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 | | 0.944046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125101 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164519 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144042 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.188809 Printed all double excitations greater than 0.065962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6737 % Double Excitation Contribution : 99.3263 % ||T1||/||T2|| : 0.0824 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 | | -0.082080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605435 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423348 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262707 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423348 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.016416 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4298 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 | -0.630533 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303919 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630533 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 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= 0.677281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422145 11.487147 2 0.583061 15.865896 3 0.677281 18.429765 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.338818234096584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1224 % Double Excitation Contribution : 10.8776 % ||T1||/||T2|| : 2.8624 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 | | 0.944046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125101 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164519 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144042 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.188809 Printed all double excitations greater than 0.065962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6737 % Double Excitation Contribution : 99.3263 % ||T1||/||T2|| : 0.0824 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 | | -0.082080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605435 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423348 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262707 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423348 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.016416 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4298 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 | -0.630533 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303919 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630533 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 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= 0.583061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422146 11.487185 2 0.583089 15.866652 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.433010908471913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1227 % Double Excitation Contribution : 10.8773 % ||T1||/||T2|| : 2.8624 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 | | 0.944047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125103 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164521 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144044 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.188810 Printed all double excitations greater than 0.065962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6735 % Double Excitation Contribution : 99.3265 % ||T1||/||T2|| : 0.0823 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 | | -0.082067 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605436 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423349 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262708 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423349 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.016414 Printed all double excitations greater than 0.199325 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422149 11.487245 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 -7.593951133534938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1227 % Double Excitation Contribution : 10.8773 % ||T1||/||T2|| : 2.8624 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 | | 0.944047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125103 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164521 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144044 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.188810 Printed all double excitations greater than 0.065962 ******************************************************************************* -------------------------- 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= 0.683181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4227753776 11.5043032337 2 0.5687383683 15.4761582544 3 0.6822150114 18.5640147890 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.593324269455508 @@ 4 2 -7.447361278744260 @@ 4 3 -7.333884635632478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0010 % / 2.2840 % ||T1||/||T2|| : 6.5394 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 | | 0.988509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0030 % / 99.9970 % ||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 | 0.602472 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 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 : 18.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1520 % Double Excitation Contribution (+/-): 0.0014 % / 99.8466 % ||T1||/||T2|| : 0.0390 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 | | 0.038988 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628790 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300969 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628790 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007798 Printed all double excitations greater than 0.199848 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= 0.682215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422775 11.504303 2 0.568739 15.476167 3 0.682215 18.564022 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.333884353245410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0010 % / 2.2840 % ||T1||/||T2|| : 6.5394 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 | | 0.988509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0030 % / 99.9970 % ||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 | 0.602472 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 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 : 18.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1520 % Double Excitation Contribution (+/-): 0.0014 % / 99.8466 % ||T1||/||T2|| : 0.0390 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 | | 0.038988 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628790 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300969 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628790 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.007798 Printed all double excitations greater than 0.199848 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= 0.568739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422775 11.504284 2 0.568774 15.477115 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.447326108362322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0010 % / 2.2840 % ||T1||/||T2|| : 6.5394 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 | | 0.988509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0030 % / 99.9970 % ||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 | 0.602472 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 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= 0.422775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422774 11.504262 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.593325797530189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.0010 % / 2.2840 % ||T1||/||T2|| : 6.5394 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 | | 0.988509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030232 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9835996882 Total MP2 energy: -8.0076496015 Total CC2 energy: -8.0077925848 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1379460 | 3.75370 | 30275.644 | 95.95 | | ^1A1 | 2 | 0.2483002 | 6.75659 | 54495.592 | 97.28 | | ^1A1 | 3 | 0.2819008 | 7.67091 | 61870.065 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1176628 | 3.20177 | 25824.000 | 99.49 | | ^3A1 | 2 | 0.2143343 | 5.83233 | 47040.933 | 99.39 | | ^3A1 | 3 | 0.2822681 | 7.68091 | 61950.693 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1751647 | 4.76647 | 38444.210 | 95.26 | | ^1B1 | 2 | 0.2804153 | 7.63049 | 61544.044 | 95.79 | | ^1B1 | 3 | 0.4469125 | 12.16111 | 98085.957 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1584043 | 4.31040 | 34765.723 | 99.39 | | ^3B1 | 2 | 0.2709657 | 7.37335 | 59470.095 | 99.14 | | ^3B1 | 3 | 0.4010698 | 10.91366 | 88024.641 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1751647 | 4.76647 | 38444.210 | 95.26 | | ^1B2 | 2 | 0.2804153 | 7.63049 | 61544.044 | 95.79 | | ^1B2 | 3 | 0.4469125 | 12.16111 | 98085.957 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1584043 | 4.31040 | 34765.723 | 99.39 | | ^3B2 | 2 | 0.2709657 | 7.37335 | 59470.095 | 99.14 | | ^3B2 | 3 | 0.4010698 | 10.91366 | 88024.641 | 99.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4340079 | 11.80996 | 95253.720 | 95.05 | | ^1A2 | 2 | 0.6880991 | 18.72413 | 151020.304 | 0.27 | | ^1A2 | 3 | 0.8233508 | 22.40451 | 180704.610 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4332551 | 11.78947 | 95088.502 | 99.33 | | ^3A2 | 2 | 0.6873476 | 18.70368 | 150855.361 | 0.00 | | ^3A2 | 3 | 0.8233509 | 22.40452 | 180704.627 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8698465974 2 ^1A1 -7.7594923953 3 ^1A1 -7.7258918218 1 ^3A1 -7.8901297836 2 ^3A1 -7.7934583210 3 ^3A1 -7.7255244545 1 ^1B1 -7.8326278728 2 ^1B1 -7.7273772854 3 ^1B1 -7.5608800789 1 ^3B1 -7.8493882944 2 ^3B1 -7.7368268898 3 ^3B1 -7.6067228040 1 ^1B2 -7.8326278728 2 ^1B2 -7.7273772854 3 ^1B2 -7.5608800789 1 ^3B2 -7.8493882944 2 ^3B2 -7.7368268898 3 ^3B2 -7.6067228040 1 ^1A2 -7.5737847006 2 ^1A2 -7.3196934425 3 ^1A2 -7.1844417939 1 ^3A2 -7.5745374887 2 ^3A2 -7.3204449771 3 ^3A2 -7.1844417126 Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0077925848 Total CCSD energy: -8.0160844665 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1285118 | 3.49698 | 28205.080 | 90.57 | | ^1A1 | 2 | 0.2390223 | 6.50413 | 52459.337 | 92.79 | | ^1A1 | 3 | 0.2748291 | 7.47848 | 60318.024 | 91.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1146083 | 3.11865 | 25153.618 | 98.72 | | ^3A1 | 2 | 0.2115137 | 5.75558 | 46421.898 | 98.53 | | ^3A1 | 3 | 0.2744853 | 7.46912 | 60242.552 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1657290 | 4.50972 | 36373.320 | 90.06 | | ^1B1 | 2 | 0.2714630 | 7.38688 | 59579.249 | 90.69 | | ^1B1 | 3 | 0.4365394 | 11.87884 | 95809.332 | 91.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1523310 | 4.14514 | 33432.789 | 98.14 | | ^3B1 | 2 | 0.2639029 | 7.18116 | 57919.986 | 97.84 | | ^3B1 | 3 | 0.3945081 | 10.73511 | 86584.508 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1657290 | 4.50972 | 36373.320 | 90.06 | | ^1B2 | 2 | 0.2714630 | 7.38688 | 59579.249 | 90.69 | | ^1B2 | 3 | 0.4365394 | 11.87884 | 95809.332 | 91.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1523310 | 4.14514 | 33432.789 | 98.14 | | ^3B2 | 2 | 0.2639029 | 7.18116 | 57919.986 | 97.84 | | ^3B2 | 3 | 0.3945081 | 10.73511 | 86584.508 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4221888 | 11.48834 | 92659.739 | 89.16 | | ^1A2 | 2 | 0.5840506 | 15.89283 | 128184.293 | 0.67 | | ^1A2 | 3 | 0.6782544 | 18.45624 | 148859.638 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4227925 | 11.50477 | 92792.225 | 97.72 | | ^3A2 | 2 | 0.5697713 | 15.50427 | 125050.354 | 0.00 | | ^3A2 | 3 | 0.6831810 | 18.59030 | 149940.901 | 0.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8875726667 2 ^1A1 -7.7770621394 3 ^1A1 -7.7412553250 1 ^3A1 -7.9014761482 2 ^3A1 -7.8045707361 3 ^3A1 -7.7415991987 1 ^1B1 -7.8503554269 2 ^1B1 -7.7446214315 3 ^1B1 -7.5795450264 1 ^3B1 -7.8637534688 2 ^3B1 -7.7521815892 3 ^3B1 -7.6215764165 1 ^1B2 -7.8503554269 2 ^1B2 -7.7446214315 3 ^1B2 -7.5795450264 1 ^3B2 -7.8637534688 2 ^3B2 -7.7521815892 3 ^3B2 -7.6215764165 1 ^1A2 -7.5938956253 2 ^1A2 -7.4320338483 3 ^1A2 -7.3378300438 1 ^3A2 -7.5932919778 2 ^3A2 -7.4463131251 3 ^3A2 -7.3329034486 Total SCF energy: -7.9835996882 Total RSTAR energy: -8.0160844665 Total CC3 energy: -8.0160996470 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1284306 | 3.49477 | 28187.260 | 90.53 | | ^1A1 | 2 | 0.2390103 | 6.50380 | 52456.700 | 92.77 | | ^1A1 | 3 | 0.2747867 | 7.47733 | 60308.704 | 91.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1146125 | 3.11877 | 25154.546 | 98.71 | | ^3A1 | 2 | 0.2115220 | 5.75581 | 46423.712 | 98.52 | | ^3A1 | 3 | 0.2744417 | 7.46794 | 60232.986 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1656831 | 4.50847 | 36363.234 | 90.03 | | ^1B1 | 2 | 0.2714033 | 7.38526 | 59566.132 | 90.66 | | ^1B1 | 3 | 0.4365154 | 11.87819 | 95804.060 | 90.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1523026 | 4.14436 | 33426.547 | 98.13 | | ^3B1 | 2 | 0.2638664 | 7.18017 | 57911.982 | 97.83 | | ^3B1 | 3 | 0.3944817 | 10.73439 | 86578.731 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1656831 | 4.50847 | 36363.234 | 90.03 | | ^1B2 | 2 | 0.2714033 | 7.38526 | 59566.132 | 90.66 | | ^1B2 | 3 | 0.4365154 | 11.87819 | 95804.060 | 90.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1523026 | 4.14436 | 33426.547 | 98.13 | | ^3B2 | 2 | 0.2638664 | 7.18017 | 57911.982 | 97.83 | | ^3B2 | 3 | 0.3944817 | 10.73439 | 86578.731 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4221485 | 11.48725 | 92650.889 | 89.12 | | ^1A2 | 2 | 0.5830887 | 15.86665 | 127973.185 | 0.67 | | ^1A2 | 3 | 0.6772814 | 18.42976 | 148646.087 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4227738 | 11.50426 | 92788.134 | 97.71 | | ^3A2 | 2 | 0.5687735 | 15.47712 | 124831.362 | 0.00 | | ^3A2 | 3 | 0.6822153 | 18.56402 | 149728.949 | 0.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8876690409 2 ^1A1 -7.7770893330 3 ^1A1 -7.7413129704 1 ^3A1 -7.9014871024 2 ^3A1 -7.8045776510 3 ^3A1 -7.7416579686 1 ^1B1 -7.8504165613 2 ^1B1 -7.7446963781 3 ^1B1 -7.5795842249 1 ^3B1 -7.8637970932 2 ^3B1 -7.7522332378 3 ^3B1 -7.6216179181 1 ^1B2 -7.8504165613 2 ^1B2 -7.7446963781 3 ^1B2 -7.5795842249 1 ^3B2 -7.8637970932 2 ^3B2 -7.7522332378 3 ^3B2 -7.6216179181 1 ^1A2 -7.5939511335 2 ^1A2 -7.4330109085 3 ^1A2 -7.3388182341 1 ^3A2 -7.5933257975 2 ^3A2 -7.4473261084 3 ^3A2 -7.3338843532 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 165.340 24.708 Date and time (Linux) : Wed Oct 9 17:21:03 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 45 seconds Total wall time used in DALTON: 24.76 seconds Date and time (Linux) : Wed Oct 9 17:21:03 2019 Host name : nazare063.cluster