************************************************************************ *************** 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 17:20:08 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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.28888916 Isotope 1 1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.305423 0.000000 1.000000 0.000000 IC 1.305423 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 387138.14 MHz ( 12.913538 cm-1) @ Nuclear repulsion energy : 1.304347826087 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 1.14444336 2.90888470 9.70299492 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 -2.498994 -0.574880 -0.164311 -0.065815 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 17:20:08 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 -7.92457140366 4.77D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.944944 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.94974224412 1.28D-01 -2.52D-02 2 0 0 0 Virial theorem: -V/T = 1.967683 @ MULPOP Li 0.11; H -0.11; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.95216397037 2.34D-02 -2.42D-03 2 0 0 0 Virial theorem: -V/T = 1.973016 @ MULPOP Li -0.06; H 0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.95234706669 4.54D-03 -1.83D-04 2 0 0 0 Virial theorem: -V/T = 1.973572 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 5 -7.95235778171 1.09D-03 -1.07D-05 2 0 0 0 Virial theorem: -V/T = 1.973626 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 6 -7.95235852450 1.21D-04 -7.43D-07 2 0 0 0 Virial theorem: -V/T = 1.973659 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 7 -7.95235853195 1.35D-05 -7.46D-09 2 0 0 0 Virial theorem: -V/T = 1.973663 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 8 -7.95235853202 1.45D-06 -6.43D-11 2 0 0 0 Virial theorem: -V/T = 1.973663 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 9 -7.95235853202 2.59D-07 -6.82D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.952358532020 2.59D-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 -2.43113646 -0.31851065 0.00696163 0.09654842 0.15063601 0.32127294 0.37462551 0.69960448 0.93458603 1.06574590 2.10678726 2 B1 0.04542425 0.18442954 0.36799691 1.81786694 3 B2 0.04542425 0.18442954 0.36799691 1.81786694 4 A2 0.37462551 E(LUMO) : 0.00696163 au (symmetry 1) - E(HOMO) : -0.31851065 au (symmetry 1) ------------------------------------------ gap : 0.32547228 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.952358532020 @ Nuclear repulsion: 1.304347826087 @ Electronic energy: -9.256706358106 @ Final gradient norm: 0.000000258791 Date and time (Linux) : Wed Oct 9 17:20:08 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 0.9919 -0.0290 -0.0819 0.0205 0.1941 -0.1482 -0.0000 2 Li :s -0.0130 0.4215 -0.0015 0.0467 0.8229 -0.4278 -0.0000 3 Li :s -0.0015 0.0609 0.8671 -0.7795 -1.4939 0.3797 -0.0000 4 Li :pz -0.0193 0.3809 -0.1264 0.3777 -1.0007 -0.4075 -0.0000 5 Li :pz 0.0040 -0.0320 -0.5091 -1.0613 0.4035 0.2128 0.0000 6 Li :dxx 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 -0.5000 7 Li :dyy 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 0.5000 8 Li :dzz -0.0044 0.0358 0.0297 0.0198 0.0895 0.4538 0.0000 9 H :s 0.0167 0.7476 -0.1262 0.1607 0.0083 0.1691 -0.0000 10 H :s 0.0133 -0.2857 -0.1288 0.3158 0.5404 -0.0094 0.0000 11 H :pz -0.0009 -0.0235 0.0107 -0.0086 -0.0461 -0.0073 -0.0000 Orbital 8 9 10 11 1 Li :s -0.6222 -0.4429 -2.5357 2.4347 2 Li :s -2.9277 -0.1556 -6.3867 5.8040 3 Li :s -0.5204 0.1504 0.6010 -0.3663 4 Li :pz 0.4145 -0.8663 -3.6449 2.8227 5 Li :pz -0.1665 -0.2127 0.4045 -0.3284 6 Li :dxx 0.8465 -0.3335 1.0130 -0.9007 7 Li :dyy 0.8465 -0.3335 1.0130 -0.9007 8 Li :dzz 1.0995 -0.5432 -0.5008 -0.0300 9 H :s -0.8077 -2.1216 1.1367 -0.0776 10 H :s 0.5016 4.0281 4.5480 -4.3258 11 H :pz -0.0053 0.1493 0.1581 1.2092 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0582 -1.2727 0.1387 -0.3144 2 Li :px 0.9606 0.8503 -0.0430 0.1175 3 Li :dxz -0.0513 0.1042 0.9993 -0.3435 4 H :px 0.0105 -0.0070 -0.0176 1.0919 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0582 -1.2727 0.1387 -0.3144 2 Li :py 0.9606 0.8503 -0.0430 0.1175 3 Li :dyz -0.0513 0.1042 0.9993 -0.3435 4 H :py 0.0105 -0.0070 -0.0176 1.0919 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 17:20:08 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 : -7.9788149683391918 Iter. 1: Coupled cluster CC2 energy : -7.9788136079657024 Iter. 2: Coupled cluster CC2 energy : -7.9789074863942879 Iter. 3: Coupled cluster CC2 energy : -7.9789141823387144 Iter. 4: Coupled cluster CC2 energy : -7.9789116913686557 Iter. 5: Coupled cluster CC2 energy : -7.9789120152357640 Iter. 6: Coupled cluster CC2 energy : -7.9789120461412386 Iter. 7: Coupled cluster CC2 energy : -7.9789120343461652 Iter. 8: Coupled cluster CC2 energy : -7.9789120336567834 CC2 energy converged to within 0.10D-07 is -7.978912033657 Final 2-norm of the CC vector function: 2.41228053D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9523585320 Total MP2 energy: -7.9788149683 Total CC2 energy: -7.9789120337 +--------------------------------------------+ ! 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 0.1505001853 4.0953183649 2 0.2560396150 6.9671923357 3 0.2892852790 7.8718528723 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.828411848392451 @@ 1 2 -7.722872418695357 @@ 1 3 -7.689626754688316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4529 % Double Excitation Contribution : 3.5471 % ||T1||/||T2|| : 5.2146 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 | | 0.927880 | | 1 1 | 3 2 | 12 | | 0.287386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.084558 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.112170 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077924 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.039116 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.055271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1578 % Double Excitation Contribution : 2.8422 % ||T1||/||T2|| : 5.8467 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 | | 0.968981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050164 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.116834 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053833 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.046781 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.054363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution : 3.8803 % ||T1||/||T2|| : 4.9771 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 | | -0.300612 | | 1 1 | 3 2 | 12 | | 0.922428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.041029 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.091986 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.106997 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.080459 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.060773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 -------------------------- 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 0.1316037395 3.5811199185 2 0.2254051204 6.1335853331 3 0.2893399065 7.8733393625 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847308294175861 @@ 1 2 -7.753506913293680 @@ 1 3 -7.689572127177777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5047 % Double Excitation Contribution (+/-): 0.0024 % / 0.4929 % ||T1||/||T2|| : 14.1741 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 | | 0.887249 | | 1 1 | 2 2 | 11 | | -0.338781 | | 1 1 | 3 2 | 12 | | 0.249697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037791 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036092 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019356 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.028257 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.014236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3845 % Double Excitation Contribution (+/-): 0.0015 % / 0.6140 % ||T1||/||T2|| : 12.7072 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 | | 0.303145 | | 1 1 | 2 2 | 11 | | 0.908244 | | 1 1 | 3 2 | 12 | | 0.221889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053497 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017308 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025834 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.026300 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0811 % Double Excitation Contribution (+/-): 0.0023 % / 0.9166 % ||T1||/||T2|| : 10.3841 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 | | -0.314095 | | 1 1 | 3 2 | 12 | | 0.933449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036145 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.036541 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.051063 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040043 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.021719 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019171 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1889400336 5.1413198460 2 0.2938456445 7.9959467301 3 0.4598915955 12.5142868996 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.789972000091492 @@ 2 2 -7.685066389185562 @@ 2 3 -7.519020438173314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6991 % Double Excitation Contribution : 4.3009 % ||T1||/||T2|| : 4.7171 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 | | 0.902964 | | 2 1 | 2 2 | 6 | | -0.373265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090977 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.116438 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083659 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047937 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.059371 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2644 % Double Excitation Contribution : 3.7356 % ||T1||/||T2|| : 5.0764 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 | | 0.372993 | | 2 1 | 2 2 | 6 | | 0.906825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069790 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075724 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.085438 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.088722 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0361 % Double Excitation Contribution : 2.9639 % ||T1||/||T2|| : 5.7218 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 | | 0.983696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.040456 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.039169 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.055117 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083913 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.070670 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.053001 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.065115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034432 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670606579 4.5459517489 2 0.2793571430 7.6016945508 3 0.4140466079 11.2667813296 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.811851375741439 @@ 2 2 -7.699554890626708 @@ 2 3 -7.564865425712917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4691 % Double Excitation Contribution (+/-): 0.0017 % / 0.5293 % ||T1||/||T2|| : 13.6873 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 | | 0.833240 | | 2 1 | 2 2 | 6 | | -0.511435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027235 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041661 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028277 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.019567 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1807 % Double Excitation Contribution (+/-): 0.0016 % / 0.8177 % ||T1||/||T2|| : 11.0027 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 | | 0.534747 | | 2 1 | 2 2 | 6 | | 0.819622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027977 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040838 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025855 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.018528 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020850 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028771 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039842 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026878 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4127 % Double Excitation Contribution (+/-): 0.0018 % / 0.5855 % ||T1||/||T2|| : 13.0103 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 | | 0.252506 | | 2 1 | 3 2 | 7 | | 0.961065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019838 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018350 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032664 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038469 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030720 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015327 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1889400336 5.1413198460 2 0.2938456445 7.9959467301 3 0.4598915955 12.5142868996 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.789972000091491 @@ 3 2 -7.685066389185561 @@ 3 3 -7.519020438173314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6991 % Double Excitation Contribution : 4.3009 % ||T1||/||T2|| : 4.7171 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 | | 0.902964 | | 3 1 | 2 2 | 6 | | -0.373265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090977 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.116438 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083659 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.047937 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.059371 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2644 % Double Excitation Contribution : 3.7356 % ||T1||/||T2|| : 5.0764 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 | | 0.372993 | | 3 1 | 2 2 | 6 | | 0.906825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069790 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075724 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.085438 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.088722 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0361 % Double Excitation Contribution : 2.9639 % ||T1||/||T2|| : 5.7218 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 | | 0.983696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.040456 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.039169 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.055117 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083913 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.070670 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.053001 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.065115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034432 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670606579 4.5459517489 2 0.2793571430 7.6016945508 3 0.4140466079 11.2667813296 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.811851375741440 @@ 3 2 -7.699554890626709 @@ 3 3 -7.564865425712918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4691 % Double Excitation Contribution (+/-): 0.0017 % / 0.5293 % ||T1||/||T2|| : 13.6873 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 | | 0.833240 | | 3 1 | 2 2 | 6 | | -0.511435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027235 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041661 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028277 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.019567 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1807 % Double Excitation Contribution (+/-): 0.0016 % / 0.8177 % ||T1||/||T2|| : 11.0027 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 | | 0.534747 | | 3 1 | 2 2 | 6 | | 0.819622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027977 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040838 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025855 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.018528 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020850 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028771 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039842 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026878 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4127 % Double Excitation Contribution (+/-): 0.0018 % / 0.5855 % ||T1||/||T2|| : 13.0103 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 | | 0.252506 | | 3 1 | 3 2 | 7 | | 0.961065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019838 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018350 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032664 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038469 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030720 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015327 ******************************************************************************* -------------------------- 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. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4461765617 12.1410818454 2 0.7284723615 19.8227413150 3 0.8668750901 23.5888711392 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.532735471975915 @@ 4 2 -7.250439672160709 @@ 4 3 -7.112036943541425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5592 % Double Excitation Contribution : 4.4408 % ||T1||/||T2|| : 4.6388 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 | | 0.977542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.047354 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043339 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043339 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.055405 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.081684 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.096737 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.096242 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.043034 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.059731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1946 % Double Excitation Contribution : 99.8054 % ||T1||/||T2|| : 0.0442 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 | | 0.044108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008822 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 | +=============================================================================+ 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.140 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4438489518 12.0777443574 2 0.7278698066 19.8063449614 3 0.8668757695 23.5888896252 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.535063081899788 @@ 4 2 -7.251042227086414 @@ 4 3 -7.112036264192341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4116 % Double Excitation Contribution (+/-): 0.0016 % / 0.5868 % ||T1||/||T2|| : 12.9983 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 | | 0.997053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.032147 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.043606 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.035844 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.019091 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.029533 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.015499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution (+/-): 0.0000 % / 99.9993 % ||T1||/||T2|| : 0.0026 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 | | 0.002587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999997 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000517 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9789120336567834 Iter. 1: Coupled cluster CCSD energy : -7.9851203549495624 Iter. 2: Coupled cluster CCSD energy : -7.9876490974922394 Iter. 3: Coupled cluster CCSD energy : -7.9877452364505777 Iter. 4: Coupled cluster CCSD energy : -7.9877935864324190 Iter. 5: Coupled cluster CCSD energy : -7.9877893538198022 Iter. 6: Coupled cluster CCSD energy : -7.9877885798238131 Iter. 7: Coupled cluster CCSD energy : -7.9877904691722961 Iter. 8: Coupled cluster CCSD energy : -7.9877908519018401 Iter. 9: Coupled cluster CCSD energy : -7.9877907895288320 Iter. 10: Coupled cluster CCSD energy : -7.9877907580156746 Iter. 11: Coupled cluster CCSD energy : -7.9877907568919664 CCSD energy converged to within 0.10D-07 is -7.987790756892 Final 2-norm of the CC vector function: 3.17660426D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9789120337 Total CCSD energy: -7.9877907569 +--------------------------------------------+ ! 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 0.1418024040 3.8586396961 2 0.2468024629 6.7158366425 3 0.2829522664 7.6995228330 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.845988352929762 @@ 1 2 -7.740988293971256 @@ 1 3 -7.704838490532685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6299 % Double Excitation Contribution : 8.3701 % ||T1||/||T2|| : 3.3087 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 | | 0.900974 | | 1 1 | 3 2 | 12 | | 0.284372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.106598 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.165747 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126192 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065584 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.191447 Printed all double excitations greater than 0.057862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9269 % Double Excitation Contribution : 7.0731 % ||T1||/||T2|| : 3.6246 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 | | 0.942510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086196 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163101 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100035 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085490 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1616 % Double Excitation Contribution : 7.8384 % ||T1||/||T2|| : 3.4290 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 | | -0.306012 | | 1 1 | 3 2 | 12 | | 0.897215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105274 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.149828 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123107 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068429 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055994 -------------------------- 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 0.1289456967 3.5087908943 2 0.2219620880 6.0398956555 3 0.2824354777 7.6854602977 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.858845060223781 @@ 1 2 -7.765828668933515 @@ 1 3 -7.705355279212244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7928 % Double Excitation Contribution (+/-): 0.0029 % / 1.2043 % ||T1||/||T2|| : 9.0462 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 | | 0.894392 | | 1 1 | 2 2 | 11 | | -0.308132 | | 1 1 | 3 2 | 12 | | 0.259546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055987 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052443 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034028 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050637 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.0014 % / 1.4589 % ||T1||/||T2|| : 8.2148 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 | | 0.251396 | | 1 1 | 2 2 | 11 | | 0.920988 | | 1 1 | 3 2 | 12 | | 0.218468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074228 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044901 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037722 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 0.0025 % / 2.0927 % ||T1||/||T2|| : 6.8358 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 | | -0.319610 | | 1 1 | 3 2 | 12 | | 0.923919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038926 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055546 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075131 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061716 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036192 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 ******************************************************************************* -------------------------- 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 0.1801009515 4.9007961891 2 0.2860693926 7.7843441516 3 0.4502282322 12.2513334077 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.807689805346615 @@ 2 2 -7.701721364334547 @@ 2 3 -7.537562524722313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9807 % Double Excitation Contribution : 9.0193 % ||T1||/||T2|| : 3.1761 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 | | 0.873692 | | 2 1 | 2 2 | 6 | | -0.378939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111558 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155401 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119501 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076130 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111887 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066282 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7567 % Double Excitation Contribution : 8.2433 % ||T1||/||T2|| : 3.3363 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 | | 0.385836 | | 2 1 | 2 2 | 6 | | 0.876032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076230 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111015 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.135719 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131670 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057628 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9630 % Double Excitation Contribution : 8.0370 % ||T1||/||T2|| : 3.3827 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 | | 0.956596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097166 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158031 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124062 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089577 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124735 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.056745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.191795 Printed all double excitations greater than 0.056699 ******************************************************************************* -------------------------- 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 0.1623361186 4.4173904940 2 0.2735536261 7.4437728212 3 0.4079367826 11.1005245252 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.825454638305544 @@ 2 2 -7.714237130815008 @@ 2 3 -7.579853974274046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4158 % Double Excitation Contribution (+/-): 0.0019 % / 1.5824 % ||T1||/||T2|| : 7.8817 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 | | 0.835557 | | 2 1 | 2 2 | 6 | | -0.501882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044466 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065429 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048488 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033321 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049006 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030618 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0799 % Double Excitation Contribution (+/-): 0.0016 % / 1.9185 % ||T1||/||T2|| : 7.1471 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 | | 0.518556 | | 2 1 | 2 2 | 6 | | 0.825595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032675 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048789 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035837 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027973 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038016 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045570 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064756 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047218 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028413 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2459 % Double Excitation Contribution (+/-): 0.0020 % / 1.7521 % ||T1||/||T2|| : 7.4839 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 | | 0.226070 | | 2 1 | 3 2 | 7 | | 0.962051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028970 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026956 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057324 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068885 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052239 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027952 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026488 ******************************************************************************* -------------------------- 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 0.1801009515 4.9007961891 2 0.2860693926 7.7843441516 3 0.4502282322 12.2513334077 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.807689805346614 @@ 3 2 -7.701721364334547 @@ 3 3 -7.537562524722312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9807 % Double Excitation Contribution : 9.0193 % ||T1||/||T2|| : 3.1761 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 | | 0.873692 | | 3 1 | 2 2 | 6 | | -0.378939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111558 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155401 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119501 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076130 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111887 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066282 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7567 % Double Excitation Contribution : 8.2433 % ||T1||/||T2|| : 3.3363 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 | | 0.385836 | | 3 1 | 2 2 | 6 | | 0.876032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076230 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111015 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.135719 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131670 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057628 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9630 % Double Excitation Contribution : 8.0370 % ||T1||/||T2|| : 3.3827 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 | | 0.956596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097166 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158031 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124062 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089577 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124735 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.056745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.191795 Printed all double excitations greater than 0.056699 ******************************************************************************* -------------------------- 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 0.1623361186 4.4173904940 2 0.2735536261 7.4437728212 3 0.4079367826 11.1005245252 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.825454638305546 @@ 3 2 -7.714237130815008 @@ 3 3 -7.579853974274045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4158 % Double Excitation Contribution (+/-): 0.0019 % / 1.5824 % ||T1||/||T2|| : 7.8817 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 | | 0.835557 | | 3 1 | 2 2 | 6 | | -0.501882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044466 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065429 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048488 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033321 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049006 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030618 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0799 % Double Excitation Contribution (+/-): 0.0016 % / 1.9185 % ||T1||/||T2|| : 7.1471 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 | | 0.518556 | | 3 1 | 2 2 | 6 | | 0.825595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032675 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048789 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035837 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027973 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038016 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045570 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064756 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047218 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028413 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2459 % Double Excitation Contribution (+/-): 0.0020 % / 1.7521 % ||T1||/||T2|| : 7.4839 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 | | 0.226070 | | 3 1 | 3 2 | 7 | | 0.962051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028970 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026956 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057324 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068885 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052239 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027952 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026488 ******************************************************************************* -------------------------- 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 0.4338914424 11.8067867450 2 0.6074419348 16.5293358736 3 0.7079559724 19.2644619680 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.553899314475095 @@ 4 2 -7.380348822071881 @@ 4 3 -7.279834784519755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4375 % Double Excitation Contribution : 10.5625 % ||T1||/||T2|| : 2.9099 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 | | 0.945713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068251 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068251 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.083726 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108288 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150433 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123757 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070779 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.189143 Printed all double excitations greater than 0.065000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2368 % Double Excitation Contribution : 98.7632 % ||T1||/||T2|| : 0.1119 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 | | -0.111208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.512009 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453076 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.238303 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453076 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.292569 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.238303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.022242 Printed all double excitations greater than 0.198759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2645 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 | 0.635051 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.297111 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635051 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.297111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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 0.4348138307 11.8318862064 2 0.5889470925 16.0260656138 3 0.7129297977 19.3998066404 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.552976926213481 @@ 4 2 -7.398843664374067 @@ 4 3 -7.274860959176916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0306 % Double Excitation Contribution (+/-): 0.0016 % / 1.9677 % ||T1||/||T2|| : 7.0554 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 | | 0.990104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057532 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079285 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.063989 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036094 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0051 % / 99.9949 % ||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 | -0.497489 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.455679 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.253663 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.455682 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337446 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.253659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2095 % Double Excitation Contribution (+/-): 0.0020 % / 99.7884 % ||T1||/||T2|| : 0.0458 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 | | -0.045773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.633397 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.293752 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.633399 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.293748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009155 Printed all double excitations greater than 0.199790 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9877907568919664 Iter. 1: Coupled cluster CC3 energy : -7.9878114293739042 Iter. 2: Coupled cluster CC3 energy : -7.9878149146020858 Iter. 3: Coupled cluster CC3 energy : -7.9878160290405198 Iter. 4: Coupled cluster CC3 energy : -7.9878162621675051 Iter. 5: Coupled cluster CC3 energy : -7.9878162766333540 Iter. 6: Coupled cluster CC3 energy : -7.9878162635540582 Iter. 7: Coupled cluster CC3 energy : -7.9878162592602378 CC3 energy converged to within 0.10D-07 is -7.987816259260 Final 2-norm of the CC vector function: 6.67815321D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9877907569 Total CC3 energy: -7.9878162593 +--------------------------------------------+ ! 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= 0.282952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1417362127 3.8568385400 2 0.2468108432 6.7160646814 3 0.2829478566 7.6994028362 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846080046570493 @@ 1 2 -7.741005416064491 @@ 1 3 -7.704868402701509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5706 % Double Excitation Contribution : 8.4294 % ||T1||/||T2|| : 3.2959 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 | | 0.900554 | | 1 1 | 3 2 | 12 | | 0.284419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191385 Printed all double excitations greater than 0.058067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8942 % Double Excitation Contribution : 7.1058 % ||T1||/||T2|| : 3.6157 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 | | 0.942296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.053313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1156 % Double Excitation Contribution : 7.8844 % ||T1||/||T2|| : 3.4181 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 | | -0.306268 | | 1 1 | 3 2 | 12 | | 0.897006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105742 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.150357 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123530 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068511 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056158 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= 0.282948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141736 3.856839 2 0.246811 6.716065 3 0.282948 7.699403 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 -7.704868402677179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5706 % Double Excitation Contribution : 8.4294 % ||T1||/||T2|| : 3.2959 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 | | 0.900554 | | 1 1 | 3 2 | 12 | | 0.284419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191385 Printed all double excitations greater than 0.058067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8942 % Double Excitation Contribution : 7.1058 % ||T1||/||T2|| : 3.6157 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 | | 0.942296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.053313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1156 % Double Excitation Contribution : 7.8844 % ||T1||/||T2|| : 3.4181 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 | | -0.306268 | | 1 1 | 3 2 | 12 | | 0.897006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.105742 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.150357 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.123530 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.068511 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.110248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056158 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= 0.246811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141737 3.856851 2 0.246811 6.716057 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 -7.741005696104184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5706 % Double Excitation Contribution : 8.4294 % ||T1||/||T2|| : 3.2959 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 | | 0.900554 | | 1 1 | 3 2 | 12 | | 0.284419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191385 Printed all double excitations greater than 0.058067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8942 % Double Excitation Contribution : 7.1058 % ||T1||/||T2|| : 3.6157 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 | | 0.942296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086530 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.163553 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.100323 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.085571 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.053314 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141738 3.856886 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.846078305958883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5706 % Double Excitation Contribution : 8.4294 % ||T1||/||T2|| : 3.2959 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 | | 0.900554 | | 1 1 | 3 2 | 12 | | 0.284419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107103 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.166447 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126638 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.065601 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.108391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191385 Printed all double excitations greater than 0.058067 -------------------------- 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= 0.282435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289981815 3.5102190800 2 0.2220068173 6.0411128041 3 0.2824374634 7.6855143312 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.858818077729318 @@ 1 2 -7.765809441912477 @@ 1 3 -7.705378795884438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7846 % Double Excitation Contribution (+/-): 0.0030 % / 1.2124 % ||T1||/||T2|| : 9.0153 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 | | 0.894369 | | 1 1 | 2 2 | 11 | | -0.307902 | | 1 1 | 3 2 | 12 | | 0.259779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5318 % Double Excitation Contribution (+/-): 0.0014 % / 1.4668 % ||T1||/||T2|| : 8.1920 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 | | 0.251131 | | 1 1 | 2 2 | 11 | | 0.921000 | | 1 1 | 3 2 | 12 | | 0.218459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8912 % Double Excitation Contribution (+/-): 0.0027 % / 2.1062 % ||T1||/||T2|| : 6.8132 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 | | -0.319720 | | 1 1 | 3 2 | 12 | | 0.923783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039066 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055836 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075409 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061947 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036242 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029044 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= 0.282437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128998 3.510219 2 0.222007 6.041113 3 0.282437 7.685514 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 -7.705378795844691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7846 % Double Excitation Contribution (+/-): 0.0030 % / 1.2124 % ||T1||/||T2|| : 9.0153 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 | | 0.894369 | | 1 1 | 2 2 | 11 | | -0.307902 | | 1 1 | 3 2 | 12 | | 0.259779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5318 % Double Excitation Contribution (+/-): 0.0014 % / 1.4668 % ||T1||/||T2|| : 8.1920 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 | | 0.251131 | | 1 1 | 2 2 | 11 | | 0.921000 | | 1 1 | 3 2 | 12 | | 0.218459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8912 % Double Excitation Contribution (+/-): 0.0027 % / 2.1062 % ||T1||/||T2|| : 6.8132 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 | | -0.319720 | | 1 1 | 3 2 | 12 | | 0.923783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039066 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055836 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075409 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.061947 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.036242 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029044 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= 0.222007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128997 3.510182 2 0.222006 6.041084 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.765810503567174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7846 % Double Excitation Contribution (+/-): 0.0030 % / 1.2124 % ||T1||/||T2|| : 9.0153 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 | | 0.894369 | | 1 1 | 2 2 | 11 | | -0.307901 | | 1 1 | 3 2 | 12 | | 0.259780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5318 % Double Excitation Contribution (+/-): 0.0014 % / 1.4668 % ||T1||/||T2|| : 8.1920 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 | | 0.251127 | | 1 1 | 2 2 | 11 | | 0.921002 | | 1 1 | 3 2 | 12 | | 0.218458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074534 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045009 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037739 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024234 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128995 3.510126 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.858821506338497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7846 % Double Excitation Contribution (+/-): 0.0030 % / 1.2124 % ||T1||/||T2|| : 9.0153 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 | | 0.894369 | | 1 1 | 2 2 | 11 | | -0.307901 | | 1 1 | 3 2 | 12 | | 0.259780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056230 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.052661 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.034098 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.050698 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 ******************************************************************************* -------------------------- 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= 0.450228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800728698 4.9000320468 2 0.2860299965 7.7832721304 3 0.4502333409 12.2514724231 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.807743389428255 @@ 2 2 -7.701786262756495 @@ 2 3 -7.537582918368860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9325 % Double Excitation Contribution : 9.0675 % ||T1||/||T2|| : 3.1668 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 | | 0.873250 | | 2 1 | 2 2 | 6 | | -0.379313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7164 % Double Excitation Contribution : 8.2836 % ||T1||/||T2|| : 3.3275 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 | | 0.386269 | | 2 1 | 2 2 | 6 | | 0.875609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9186 % Double Excitation Contribution : 8.0814 % ||T1||/||T2|| : 3.3726 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 | | 0.956372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191748 Printed all double excitations greater than 0.056855 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= 0.450233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180073 4.900032 2 0.286030 7.783272 3 0.450233 12.251472 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 -7.537582918386858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9325 % Double Excitation Contribution : 9.0675 % ||T1||/||T2|| : 3.1668 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 | | 0.873250 | | 2 1 | 2 2 | 6 | | -0.379313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7164 % Double Excitation Contribution : 8.2836 % ||T1||/||T2|| : 3.3275 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 | | 0.386269 | | 2 1 | 2 2 | 6 | | 0.875609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9186 % Double Excitation Contribution : 8.0814 % ||T1||/||T2|| : 3.3726 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 | | 0.956372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191748 Printed all double excitations greater than 0.056855 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= 0.286030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180075 4.900080 2 0.286032 7.783324 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.701784355316986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9324 % Double Excitation Contribution : 9.0676 % ||T1||/||T2|| : 3.1667 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 | | 0.873256 | | 2 1 | 2 2 | 6 | | -0.379299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112030 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155866 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119820 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076173 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111952 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066571 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7167 % Double Excitation Contribution : 8.2833 % ||T1||/||T2|| : 3.3275 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 | | 0.386255 | | 2 1 | 2 2 | 6 | | 0.875617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076548 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111448 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136077 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131937 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057645 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057561 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180076 4.900108 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 -7.807740601445926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9344 % Double Excitation Contribution : 9.0656 % ||T1||/||T2|| : 3.1671 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 | | 0.873268 | | 2 1 | 2 2 | 6 | | -0.379298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112007 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155834 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119806 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076168 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111960 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066570 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060218 ******************************************************************************* -------------------------- 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= 0.407937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1623390876 4.4174712856 2 0.2735504043 7.4436851516 3 0.4079402931 11.1006200507 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.825477171638475 @@ 2 2 -7.714265854983495 @@ 2 3 -7.579875966144710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4063 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835321 | | 2 1 | 2 2 | 6 | | -0.502166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0692 % Double Excitation Contribution (+/-): 0.0017 % / 1.9291 % ||T1||/||T2|| : 7.1268 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 | | 0.518776 | | 2 1 | 2 2 | 6 | | 0.825411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2334 % Double Excitation Contribution (+/-): 0.0021 % / 1.7646 % ||T1||/||T2|| : 7.4568 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 | | 0.225902 | | 2 1 | 3 2 | 7 | | 0.962031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026583 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= 0.407940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162339 4.417471 2 0.273550 7.443685 3 0.407940 11.100620 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 -7.579875966084359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4063 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835321 | | 2 1 | 2 2 | 6 | | -0.502166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0692 % Double Excitation Contribution (+/-): 0.0017 % / 1.9291 % ||T1||/||T2|| : 7.1268 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 | | 0.518776 | | 2 1 | 2 2 | 6 | | 0.825411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2334 % Double Excitation Contribution (+/-): 0.0021 % / 1.7646 % ||T1||/||T2|| : 7.4568 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 | | 0.225902 | | 2 1 | 3 2 | 7 | | 0.962031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026583 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= 0.273550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162337 4.417420 2 0.273548 7.443632 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.714267800376962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835327 | | 2 1 | 2 2 | 6 | | -0.502156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0692 % Double Excitation Contribution (+/-): 0.0017 % / 1.9291 % ||T1||/||T2|| : 7.1268 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 | | 0.518765 | | 2 1 | 2 2 | 6 | | 0.825417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032867 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048988 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028016 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038057 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064926 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162336 4.417380 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.825480531797084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835327 | | 2 1 | 2 2 | 6 | | -0.502156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 ******************************************************************************* -------------------------- 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= 0.450228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800728698 4.9000320468 2 0.2860299965 7.7832721304 3 0.4502333409 12.2514724231 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.807743389428255 @@ 3 2 -7.701786262756496 @@ 3 3 -7.537582918368860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9325 % Double Excitation Contribution : 9.0675 % ||T1||/||T2|| : 3.1668 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 | | 0.873250 | | 3 1 | 2 2 | 6 | | -0.379313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7164 % Double Excitation Contribution : 8.2836 % ||T1||/||T2|| : 3.3275 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 | | 0.386269 | | 3 1 | 2 2 | 6 | | 0.875609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9186 % Double Excitation Contribution : 8.0814 % ||T1||/||T2|| : 3.3726 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 | | 0.956372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191748 Printed all double excitations greater than 0.056855 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= 0.450233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180073 4.900032 2 0.286030 7.783272 3 0.450233 12.251472 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 -7.537582918386858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9325 % Double Excitation Contribution : 9.0675 % ||T1||/||T2|| : 3.1668 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 | | 0.873250 | | 3 1 | 2 2 | 6 | | -0.379313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112027 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155862 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119821 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076172 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111953 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066574 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7164 % Double Excitation Contribution : 8.2836 % ||T1||/||T2|| : 3.3275 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 | | 0.386269 | | 3 1 | 2 2 | 6 | | 0.875609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076571 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111445 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136078 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131941 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057642 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9186 % Double Excitation Contribution : 8.0814 % ||T1||/||T2|| : 3.3726 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 | | 0.956372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097586 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158575 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.124447 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.089666 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.124831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191748 Printed all double excitations greater than 0.056855 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= 0.286030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180075 4.900080 2 0.286032 7.783324 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.701784355316986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9324 % Double Excitation Contribution : 9.0676 % ||T1||/||T2|| : 3.1667 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 | | 0.873256 | | 3 1 | 2 2 | 6 | | -0.379299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112030 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155866 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119820 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076173 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111952 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066571 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7167 % Double Excitation Contribution : 8.2833 % ||T1||/||T2|| : 3.3275 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 | | 0.386255 | | 3 1 | 2 2 | 6 | | 0.875617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076548 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111448 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.136077 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.131937 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.057645 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057561 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180076 4.900108 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 -7.807740601445926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9344 % Double Excitation Contribution : 9.0656 % ||T1||/||T2|| : 3.1671 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 | | 0.873268 | | 3 1 | 2 2 | 6 | | -0.379298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112007 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.155834 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119806 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.076168 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.111960 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066570 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060218 ******************************************************************************* -------------------------- 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= 0.407937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1623390876 4.4174712856 2 0.2735504043 7.4436851516 3 0.4079402931 11.1006200507 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.825477171638474 @@ 3 2 -7.714265854983497 @@ 3 3 -7.579875966144710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4063 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835321 | | 3 1 | 2 2 | 6 | | -0.502166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0692 % Double Excitation Contribution (+/-): 0.0017 % / 1.9291 % ||T1||/||T2|| : 7.1268 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 | | 0.518776 | | 3 1 | 2 2 | 6 | | 0.825411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2334 % Double Excitation Contribution (+/-): 0.0021 % / 1.7646 % ||T1||/||T2|| : 7.4568 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 | | 0.225902 | | 3 1 | 3 2 | 7 | | 0.962031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026583 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= 0.407940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162339 4.417471 2 0.273550 7.443685 3 0.407940 11.100620 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 -7.579875966084359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4063 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835321 | | 3 1 | 2 2 | 6 | | -0.502166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048636 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033351 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030760 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0692 % Double Excitation Contribution (+/-): 0.0017 % / 1.9291 % ||T1||/||T2|| : 7.1268 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 | | 0.518776 | | 3 1 | 2 2 | 6 | | 0.825411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032868 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048989 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028017 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038058 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064925 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2334 % Double Excitation Contribution (+/-): 0.0021 % / 1.7646 % ||T1||/||T2|| : 7.4568 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 | | 0.225902 | | 3 1 | 3 2 | 7 | | 0.962031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029203 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027108 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057610 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069091 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052397 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.027977 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026583 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= 0.273550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162337 4.417420 2 0.273548 7.443632 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.714267800376962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835327 | | 3 1 | 2 2 | 6 | | -0.502156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0692 % Double Excitation Contribution (+/-): 0.0017 % / 1.9291 % ||T1||/||T2|| : 7.1268 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 | | 0.518765 | | 3 1 | 2 2 | 6 | | 0.825417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032867 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048988 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035963 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028016 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038057 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045758 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.064926 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.047361 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.028425 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162336 4.417380 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.825480531797084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4062 % Double Excitation Contribution (+/-): 0.0020 % / 1.5918 % ||T1||/||T2|| : 7.8578 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 | | 0.835327 | | 3 1 | 2 2 | 6 | | -0.502156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044678 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.065642 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.048637 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.033352 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049045 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030759 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025249 ******************************************************************************* -------------------------- 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= 0.707956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4338489196 11.8056296401 2 0.6053597775 16.4726774897 3 0.7058519834 19.2072095157 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.553967339668164 @@ 4 2 -7.382456481801118 @@ 4 3 -7.281964275857415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3648 % Double Excitation Contribution : 10.6352 % ||T1||/||T2|| : 2.8988 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 | | 0.945329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068880 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068880 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084164 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108638 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150799 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123957 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070787 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.189066 Printed all double excitations greater than 0.065223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2554 % Double Excitation Contribution : 98.7446 % ||T1||/||T2|| : 0.1128 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 | | -0.112042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513350 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453360 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237072 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453360 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291943 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.022409 Printed all double excitations greater than 0.198741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2072 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 | 0.635717 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.295806 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635717 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.295806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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= 0.705852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433849 11.805631 2 0.605361 16.472711 3 0.705853 19.207243 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.281963045828214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3648 % Double Excitation Contribution : 10.6352 % ||T1||/||T2|| : 2.8988 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 | | 0.945329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068880 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068880 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084164 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108638 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150799 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123958 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070787 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.189066 Printed all double excitations greater than 0.065223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2554 % Double Excitation Contribution : 98.7446 % ||T1||/||T2|| : 0.1128 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 | | -0.112042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513350 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453360 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237072 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453360 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291943 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.022409 Printed all double excitations greater than 0.198741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2072 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 | 0.635717 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.295806 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.635717 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.295806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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= 0.605361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433851 11.805674 2 0.605417 16.474247 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.382398805084298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3655 % Double Excitation Contribution : 10.6345 % ||T1||/||T2|| : 2.8989 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 | | 0.945332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068864 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068864 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084153 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108643 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150803 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123962 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070788 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.189067 Printed all double excitations greater than 0.065221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2548 % Double Excitation Contribution : 98.7452 % ||T1||/||T2|| : 0.1127 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 | | -0.112012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.513344 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.453358 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.237105 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.453358 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.291922 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.237105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.022403 Printed all double excitations greater than 0.198741 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433853 11.805741 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 -7.553963241528451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3655 % Double Excitation Contribution : 10.6345 % ||T1||/||T2|| : 2.8989 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 | | 0.945332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.068864 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.068864 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.084153 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.108643 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.150803 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.123962 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.070788 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.110738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.189067 Printed all double excitations greater than 0.065221 ******************************************************************************* -------------------------- 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= 0.712930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4348268555 11.8322406301 2 0.5868680547 15.9694921175 3 0.7108315219 19.3427096522 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.552989403751486 @@ 4 2 -7.400948204541355 @@ 4 3 -7.276984737316034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0183 % Double Excitation Contribution (+/-): 0.0017 % / 1.9800 % ||T1||/||T2|| : 7.0330 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 | | 0.990042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0049 % / 99.9951 % ||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 | -0.498894 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456156 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252551 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456155 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337258 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2099 % Double Excitation Contribution (+/-): 0.0020 % / 99.7881 % ||T1||/||T2|| : 0.0459 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 | | -0.045812 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.634066 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292433 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.634066 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009162 Printed all double excitations greater than 0.199790 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= 0.710832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434827 11.832240 2 0.586869 15.969525 3 0.710833 19.342743 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.276983514671718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0183 % Double Excitation Contribution (+/-): 0.0017 % / 1.9800 % ||T1||/||T2|| : 7.0330 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 | | 0.990042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0049 % / 99.9951 % ||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 | -0.498894 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456156 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252551 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456155 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337258 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2099 % Double Excitation Contribution (+/-): 0.0020 % / 99.7881 % ||T1||/||T2|| : 0.0459 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 | | -0.045812 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.634066 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292433 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.634066 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009162 Printed all double excitations greater than 0.199790 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= 0.586869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434824 11.832175 2 0.586938 15.971406 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.400877884475435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0183 % Double Excitation Contribution (+/-): 0.0017 % / 1.9800 % ||T1||/||T2|| : 7.0330 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 | | 0.990042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0049 % / 99.9951 % ||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 | -0.498883 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.456149 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.252585 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.456149 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.337231 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.252585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 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= 0.434824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434822 11.832101 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.552994541676047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0183 % Double Excitation Contribution (+/-): 0.0017 % / 1.9800 % ||T1||/||T2|| : 7.0330 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 | | 0.990042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057830 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079574 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.064184 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.036134 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9523585320 Total MP2 energy: -7.9788149683 Total CC2 energy: -7.9789120337 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1505002 | 4.09532 | 33030.972 | 96.45 | | ^1A1 | 2 | 0.2560396 | 6.96719 | 56194.200 | 97.16 | | ^1A1 | 3 | 0.2892853 | 7.87185 | 63490.779 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1316037 | 3.58112 | 28883.682 | 99.50 | | ^3A1 | 2 | 0.2254051 | 6.13359 | 49470.705 | 99.38 | | ^3A1 | 3 | 0.2893399 | 7.87334 | 63502.769 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1889400 | 5.14132 | 41467.544 | 95.70 | | ^1B1 | 2 | 0.2938456 | 7.99595 | 64491.664 | 96.26 | | ^1B1 | 3 | 0.4598916 | 12.51429 | 100934.537 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1670607 | 4.54595 | 36665.576 | 99.47 | | ^3B1 | 2 | 0.2793571 | 7.60169 | 61311.805 | 99.18 | | ^3B1 | 3 | 0.4140466 | 11.26678 | 90872.726 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1889400 | 5.14132 | 41467.544 | 95.70 | | ^1B2 | 2 | 0.2938456 | 7.99595 | 64491.664 | 96.26 | | ^1B2 | 3 | 0.4598916 | 12.51429 | 100934.537 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1670607 | 4.54595 | 36665.576 | 99.47 | | ^3B2 | 2 | 0.2793571 | 7.60169 | 61311.805 | 99.18 | | ^3B2 | 3 | 0.4140466 | 11.26678 | 90872.726 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4461766 | 12.14108 | 97924.435 | 95.56 | | ^1A2 | 2 | 0.7284724 | 19.82274 | 159881.202 | 0.19 | | ^1A2 | 3 | 0.8668751 | 23.58887 | 190257.089 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4438490 | 12.07774 | 97413.584 | 99.41 | | ^3A2 | 2 | 0.7278698 | 19.80634 | 159748.956 | 0.00 | | ^3A2 | 3 | 0.8668758 | 23.58889 | 190257.238 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8284118484 2 ^1A1 -7.7228724187 3 ^1A1 -7.6896267547 1 ^3A1 -7.8473082942 2 ^3A1 -7.7535069133 3 ^3A1 -7.6895721272 1 ^1B1 -7.7899720001 2 ^1B1 -7.6850663892 3 ^1B1 -7.5190204382 1 ^3B1 -7.8118513757 2 ^3B1 -7.6995548906 3 ^3B1 -7.5648654257 1 ^1B2 -7.7899720001 2 ^1B2 -7.6850663892 3 ^1B2 -7.5190204382 1 ^3B2 -7.8118513757 2 ^3B2 -7.6995548906 3 ^3B2 -7.5648654257 1 ^1A2 -7.5327354720 2 ^1A2 -7.2504396722 3 ^1A2 -7.1120369435 1 ^3A2 -7.5350630819 2 ^3A2 -7.2510422271 3 ^3A2 -7.1120362642 Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9789120337 Total CCSD energy: -7.9877907569 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1418024 | 3.85864 | 31122.030 | 91.63 | | ^1A1 | 2 | 0.2468025 | 6.71584 | 54166.879 | 92.93 | | ^1A1 | 3 | 0.2829523 | 7.69952 | 62100.844 | 92.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1289457 | 3.50879 | 28300.309 | 98.79 | | ^3A1 | 2 | 0.2219621 | 6.03990 | 48715.047 | 98.54 | | ^3A1 | 3 | 0.2824355 | 7.68546 | 61987.422 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1801010 | 4.90080 | 39527.590 | 90.98 | | ^1B1 | 2 | 0.2860694 | 7.78434 | 62784.974 | 91.76 | | ^1B1 | 3 | 0.4502282 | 12.25133 | 98813.674 | 91.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1623361 | 4.41739 | 35628.659 | 98.42 | | ^3B1 | 2 | 0.2735536 | 7.44377 | 60038.081 | 98.08 | | ^3B1 | 3 | 0.4079368 | 11.10052 | 89531.774 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1801010 | 4.90080 | 39527.590 | 90.98 | | ^1B2 | 2 | 0.2860694 | 7.78434 | 62784.974 | 91.76 | | ^1B2 | 3 | 0.4502282 | 12.25133 | 98813.674 | 91.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1623361 | 4.41739 | 35628.659 | 98.42 | | ^3B2 | 2 | 0.2735536 | 7.44377 | 60038.081 | 98.08 | | ^3B2 | 3 | 0.4079368 | 11.10052 | 89531.774 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4338914 | 11.80679 | 95228.163 | 89.44 | | ^1A2 | 2 | 0.6074419 | 16.52934 | 133318.093 | 1.24 | | ^1A2 | 3 | 0.7079560 | 19.26446 | 155378.375 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4348138 | 11.83189 | 95430.604 | 98.03 | | ^3A2 | 2 | 0.5889471 | 16.02607 | 129258.945 | 0.00 | | ^3A2 | 3 | 0.7129298 | 19.39981 | 156470.003 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8459883529 2 ^1A1 -7.7409882940 3 ^1A1 -7.7048384905 1 ^3A1 -7.8588450602 2 ^3A1 -7.7658286689 3 ^3A1 -7.7053552792 1 ^1B1 -7.8076898053 2 ^1B1 -7.7017213643 3 ^1B1 -7.5375625247 1 ^3B1 -7.8254546383 2 ^3B1 -7.7142371308 3 ^3B1 -7.5798539743 1 ^1B2 -7.8076898053 2 ^1B2 -7.7017213643 3 ^1B2 -7.5375625247 1 ^3B2 -7.8254546383 2 ^3B2 -7.7142371308 3 ^3B2 -7.5798539743 1 ^1A2 -7.5538993145 2 ^1A2 -7.3803488221 3 ^1A2 -7.2798347845 1 ^3A2 -7.5529769262 2 ^3A2 -7.3988436644 3 ^3A2 -7.2748609592 Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9877907569 Total CC3 energy: -7.9878162593 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1417380 | 3.85689 | 31107.885 | 91.57 | | ^1A1 | 2 | 0.2468106 | 6.71606 | 54168.657 | 92.89 | | ^1A1 | 3 | 0.2829479 | 7.69940 | 62099.876 | 92.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1289948 | 3.51013 | 28311.076 | 98.78 | | ^3A1 | 2 | 0.2220058 | 6.04108 | 48724.631 | 98.53 | | ^3A1 | 3 | 0.2824375 | 7.68551 | 61987.858 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1800757 | 4.90011 | 39522.038 | 90.93 | | ^1B1 | 2 | 0.2860319 | 7.78332 | 62776.746 | 91.72 | | ^1B1 | 3 | 0.4502333 | 12.25147 | 98814.796 | 91.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1623357 | 4.41738 | 35628.574 | 98.41 | | ^3B1 | 2 | 0.2735485 | 7.44363 | 60036.947 | 98.07 | | ^3B1 | 3 | 0.4079403 | 11.10062 | 89532.545 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1800757 | 4.90011 | 39522.038 | 90.93 | | ^1B2 | 2 | 0.2860319 | 7.78332 | 62776.746 | 91.72 | | ^1B2 | 3 | 0.4502333 | 12.25147 | 98814.796 | 91.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1623357 | 4.41738 | 35628.574 | 98.41 | | ^3B2 | 2 | 0.2735485 | 7.44363 | 60036.947 | 98.07 | | ^3B2 | 3 | 0.4079403 | 11.10062 | 89532.545 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4338530 | 11.80574 | 95219.730 | 89.37 | | ^1A2 | 2 | 0.6054175 | 16.47425 | 132873.771 | 1.25 | | ^1A2 | 3 | 0.7058532 | 19.20724 | 154916.872 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4348217 | 11.83210 | 95432.335 | 98.02 | | ^3A2 | 2 | 0.5869384 | 15.97141 | 128818.082 | 0.00 | | ^3A2 | 3 | 0.7108327 | 19.34274 | 156009.753 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8460783060 2 ^1A1 -7.7410056961 3 ^1A1 -7.7048684027 1 ^3A1 -7.8588215063 2 ^3A1 -7.7658105036 3 ^3A1 -7.7053787958 1 ^1B1 -7.8077406014 2 ^1B1 -7.7017843553 3 ^1B1 -7.5375829184 1 ^3B1 -7.8254805318 2 ^3B1 -7.7142678004 3 ^3B1 -7.5798759661 1 ^1B2 -7.8077406014 2 ^1B2 -7.7017843553 3 ^1B2 -7.5375829184 1 ^3B2 -7.8254805318 2 ^3B2 -7.7142678004 3 ^3B2 -7.5798759661 1 ^1A2 -7.5539632415 2 ^1A2 -7.3823988051 3 ^1A2 -7.2819630458 1 ^3A2 -7.5529945417 2 ^3A2 -7.4008778845 3 ^3A2 -7.2769835147 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 182.589 27.709 Date and time (Linux) : Wed Oct 9 17:20:36 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 3 seconds Total wall time used in DALTON: 27.76 seconds Date and time (Linux) : Wed Oct 9 17:20:36 2019 Host name : nazare063.cluster