************************************************************************ *************** 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 17:21:22 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 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 .FREEZE 1 0 *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 1.800 ******************************************************************* *********** 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 -0.22608717 Isotope 1 1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.799541 0.000000 1.000000 0.000000 IC 0.799541 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 632086.66 MHz ( 21.084141 cm-1) @ Nuclear repulsion energy : 1.666666666667 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 0.89565133 2.27651846 7.59364819 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 -2.527582 -0.549509 -0.159752 -0.067156 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 17:21:22 2019 Host name : nazare070.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 -Implicit frozen core calculation -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 -7.82659557949 5.18D-01 -7.83D+00 2 0 0 0 Virial theorem: -V/T = 1.903964 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.85175357146 1.41D-01 -2.52D-02 2 0 0 0 Virial theorem: -V/T = 1.929654 @ MULPOP Li -0.13; H 0.13; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.85512114191 3.85D-02 -3.37D-03 2 0 0 0 Virial theorem: -V/T = 1.935139 @ MULPOP Li -0.31; H 0.31; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.85575126869 1.26D-02 -6.30D-04 2 0 0 0 Virial theorem: -V/T = 1.936136 @ MULPOP Li -0.32; H 0.32; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.85585093383 2.86D-03 -9.97D-05 2 0 0 0 Virial theorem: -V/T = 1.936391 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 6 -7.85585682074 3.36D-04 -5.89D-06 2 0 0 0 Virial theorem: -V/T = 1.936425 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 7 -7.85585688275 3.10D-05 -6.20D-08 2 0 0 0 Virial theorem: -V/T = 1.936439 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 8 -7.85585688305 4.59D-06 -2.98D-10 2 0 0 0 Virial theorem: -V/T = 1.936439 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 9 -7.85585688306 5.99D-07 -5.79D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.855856883058 5.99D-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 -2.44828643 -0.32116075 0.00783902 0.09302692 0.14720867 0.33915093 0.37688776 0.66974482 0.90652978 1.50339485 2.56070293 2 B1 0.04625775 0.18365252 0.37176632 1.78041685 3 B2 0.04625775 0.18365252 0.37176632 1.78041685 4 A2 0.37688776 E(LUMO) : 0.00783902 au (symmetry 1) - E(HOMO) : -0.32116075 au (symmetry 1) ------------------------------------------ gap : 0.32899977 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.018 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.855856883058 @ Nuclear repulsion: 1.666666666667 @ Electronic energy: -9.522523549725 @ Final gradient norm: 0.000000599193 Date and time (Linux) : Wed Oct 9 17:21:22 2019 Host name : nazare070.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 0.9860 -0.0247 -0.0404 0.0499 -0.0902 0.0409 0.0000 2 Li :s -0.0201 0.5903 0.0576 0.1476 -0.5985 0.0850 -0.0000 3 Li :s -0.0004 0.0047 0.8915 -0.7659 1.4424 -0.3056 -0.0000 4 Li :pz -0.0130 0.4827 -0.1222 0.4751 0.9883 0.2284 0.0000 5 Li :pz 0.0042 -0.0643 -0.5125 -1.0630 -0.4136 -0.1753 -0.0000 6 Li :dxx 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 -0.5000 7 Li :dyy 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 0.5000 8 Li :dzz 0.0003 0.0357 0.0091 0.0404 -0.1492 -0.4713 0.0000 9 H :s 0.0414 0.8358 -0.1564 0.1744 -0.0800 -0.1939 0.0000 10 H :s -0.0104 -0.5079 -0.1151 0.1137 -0.4875 0.2283 -0.0000 11 H :pz -0.0032 -0.0315 0.0171 -0.0147 0.0546 0.0214 0.0000 Orbital 8 9 10 11 1 Li :s 0.3523 0.3102 -2.7045 4.7250 2 Li :s 2.2058 1.6005 -7.0449 10.7377 3 Li :s 0.5825 0.1459 0.8547 -1.0814 4 Li :pz -0.6183 0.0475 -2.9905 4.0666 5 Li :pz 0.2445 -0.2903 0.4139 -0.5709 6 Li :dxx -0.6980 -0.6858 0.9716 -1.4670 7 Li :dyy -0.6980 -0.6858 0.9716 -1.4670 8 Li :dzz -0.9935 -0.5739 -0.0621 -0.4361 9 H :s 0.9643 -2.3284 0.5930 -0.3095 10 H :s -0.4677 2.9232 4.6000 -7.0328 11 H :pz 0.0142 0.1690 0.7433 0.9173 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0523 1.2758 0.1283 -0.4131 2 Li :px 0.9640 -0.8486 -0.0353 0.1716 3 Li :dxz -0.0523 -0.0925 1.0006 -0.3391 4 H :px 0.0137 0.0008 -0.0194 1.1121 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0523 1.2758 0.1283 -0.4131 2 Li :py 0.9640 -0.8486 -0.0353 0.1716 3 Li :dyz -0.0523 -0.0925 1.0006 -0.3391 4 H :py 0.0137 0.0008 -0.0194 1.1121 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:22 2019 Host name : nazare070.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4483 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.8806047623953024 Iter. 1: Coupled cluster CC2 energy : -7.8806039688027205 Iter. 2: Coupled cluster CC2 energy : -7.8806600813825005 Iter. 3: Coupled cluster CC2 energy : -7.8806669429428906 Iter. 4: Coupled cluster CC2 energy : -7.8806657056334348 Iter. 5: Coupled cluster CC2 energy : -7.8806659088023396 Iter. 6: Coupled cluster CC2 energy : -7.8806659281616769 Iter. 7: Coupled cluster CC2 energy : -7.8806659303659421 CC2 energy converged to within 0.10D-07 is -7.880665930366 Final 2-norm of the CC vector function: 1.17746134D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8558568831 Total MP2 energy: -7.8806047624 Total CC2 energy: -7.8806659304 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1465528785 3.9879066831 2 0.2541703767 6.9163277746 3 0.2834806996 7.7139022319 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.734113051895402 @@ 1 2 -7.626495553688312 @@ 1 3 -7.597185230804645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7123 % Double Excitation Contribution : 3.2877 % ||T1||/||T2|| : 5.4237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.914851 | | 1 1 | 3 1 | 3 | | -0.321485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076721 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076548 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055116 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.050813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution : 3.0411 % ||T1||/||T2|| : 5.6464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.965840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050304 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115036 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054271 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.067327 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.053799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2116 % Double Excitation Contribution : 3.7884 % ||T1||/||T2|| : 5.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.336145 | | 1 1 | 3 1 | 3 | | 0.909827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041261 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046846 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084630 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.099399 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077271 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.056060 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.038928 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1267505341 3.4490574810 2 0.2241679723 6.0999208214 3 0.2830032726 7.7009107823 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.753915396308719 @@ 1 2 -7.656497958082713 @@ 1 3 -7.597662657807233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5258 % Double Excitation Contribution (+/-): 0.0000 % / 0.4742 % ||T1||/||T2|| : 14.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872420 | | 1 1 | 2 1 | 2 | | -0.352924 | | 1 1 | 3 1 | 3 | | -0.282489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034083 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034542 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027003 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.0000 % / 0.6555 % ||T1||/||T2|| : 12.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.303757 | | 1 1 | 2 1 | 2 | | 0.899568 | | 1 1 | 3 1 | 3 | | -0.246905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052411 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016633 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026458 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.035384 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.029446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.0000 % / 0.8970 % ||T1||/||T2|| : 10.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.355284 | | 1 1 | 3 1 | 3 | | 0.915664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037606 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.032997 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.047597 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.037932 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.030249 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.027200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1881066949 5.1186435477 2 0.2917273428 7.9383048083 3 0.4601912928 12.5224420777 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.692559235452847 @@ 2 2 -7.588938587609746 @@ 2 3 -7.420474637593263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8091 % Double Excitation Contribution : 4.1909 % ||T1||/||T2|| : 4.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.891013 | | 2 1 | 2 1 | 2 | | 0.403208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086733 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110458 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081004 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.065823 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.057304 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3872 % Double Excitation Contribution : 3.6128 % ||T1||/||T2|| : 5.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.400519 | | 2 1 | 2 1 | 2 | | 0.896144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042627 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071258 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.039504 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.068859 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078999 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.082766 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.046260 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.058388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0483 % Double Excitation Contribution : 2.9517 % ||T1||/||T2|| : 5.7340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.984330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.034685 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.035195 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052287 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084729 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.065173 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.074321 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.066188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034361 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621152914 4.4113814814 2 0.2750645601 7.4848874264 3 0.4168768584 11.3437963634 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.718550638934993 @@ 2 2 -7.605601370303908 @@ 2 3 -7.463789071922172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5080 % Double Excitation Contribution (+/-): 0.0000 % / 0.4920 % ||T1||/||T2|| : 14.2209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.800161 | | 2 1 | 2 1 | 2 | | 0.563418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024641 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037911 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026283 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026335 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.023697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1567 % Double Excitation Contribution (+/-): 0.0000 % / 0.8433 % ||T1||/||T2|| : 10.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.583301 | | 2 1 | 2 1 | 2 | | 0.789265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029362 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042265 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027584 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027105 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021993 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026515 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036810 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024644 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.022360 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.019947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4351 % Double Excitation Contribution (+/-): 0.0000 % / 0.5649 % ||T1||/||T2|| : 13.2669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.239886 | | 2 1 | 3 1 | 3 | | 0.965031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017776 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017167 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031308 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037425 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030341 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.023312 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015032 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1881066949 5.1186435477 2 0.2917273428 7.9383048083 3 0.4601912928 12.5224420777 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.692559235452848 @@ 3 2 -7.588938587609748 @@ 3 3 -7.420474637593263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8091 % Double Excitation Contribution : 4.1909 % ||T1||/||T2|| : 4.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.891013 | | 3 1 | 2 1 | 2 | | 0.403208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086733 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110458 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081004 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.065823 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.057304 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3872 % Double Excitation Contribution : 3.6128 % ||T1||/||T2|| : 5.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.400519 | | 3 1 | 2 1 | 2 | | 0.896144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042627 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071258 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.039504 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.068859 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078999 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.082766 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.046260 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.058388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0483 % Double Excitation Contribution : 2.9517 % ||T1||/||T2|| : 5.7340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.984330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.034685 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.035195 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052287 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084729 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.065173 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.074321 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.066188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034361 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621152914 4.4113814814 2 0.2750645601 7.4848874264 3 0.4168768584 11.3437963634 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.718550638934993 @@ 3 2 -7.605601370303910 @@ 3 3 -7.463789071922172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5080 % Double Excitation Contribution (+/-): 0.0000 % / 0.4920 % ||T1||/||T2|| : 14.2209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.800161 | | 3 1 | 2 1 | 2 | | 0.563418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024641 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037911 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026283 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026335 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.023697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1567 % Double Excitation Contribution (+/-): 0.0000 % / 0.8433 % ||T1||/||T2|| : 10.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.583301 | | 3 1 | 2 1 | 2 | | 0.789265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029362 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042265 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027584 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027105 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021993 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026515 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036810 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024644 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.022360 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.019947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4351 % Double Excitation Contribution (+/-): 0.0000 % / 0.5649 % ||T1||/||T2|| : 13.2669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.239886 | | 3 1 | 3 1 | 3 | | 0.965031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017776 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017167 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031308 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037425 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030341 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.023312 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015032 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4441100147 12.0848482420 2 0.7354083537 20.0114792631 3 0.8722317795 23.7346340722 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.436555915646442 @@ 4 2 -7.145257576689364 @@ 4 3 -7.008434150861963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6351 % Double Excitation Contribution : 4.3649 % ||T1||/||T2|| : 4.6808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045428 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044313 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.044313 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.059036 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077226 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.093023 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.092160 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.061551 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.059007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.977932 Printed all double excitations greater than 0.041785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1786 % Double Excitation Contribution : 99.8214 % ||T1||/||T2|| : 0.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.042262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.042262 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7346 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 1 1 | 2 1 | 2 | -0.707102 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 | +=============================================================================+ 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: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4409619049 11.9991838171 2 0.7348370092 19.9959321898 3 0.8722339101 23.7346920483 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.439704025431292 @@ 4 2 -7.145828921137930 @@ 4 3 -7.008432020278542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4389 % Double Excitation Contribution (+/-): 0.0000 % / 0.5611 % ||T1||/||T2|| : 13.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029815 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041478 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.033962 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.028018 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.028808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9959 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 1 1 | 1 1 | (-) 1 | 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 : 23.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 0.0000 % / 99.9980 % ||T1||/||T2|| : 0.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.004482 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999990 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000896 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.8806659303659421 Iter. 1: Coupled cluster CCSD energy : -7.8873080058231357 Iter. 2: Coupled cluster CCSD energy : -7.8902511921820357 Iter. 3: Coupled cluster CCSD energy : -7.8903613138332842 Iter. 4: Coupled cluster CCSD energy : -7.8904116447340913 Iter. 5: Coupled cluster CCSD energy : -7.8904095400840095 Iter. 6: Coupled cluster CCSD energy : -7.8904095966261885 Iter. 7: Coupled cluster CCSD energy : -7.8904118316103826 Iter. 8: Coupled cluster CCSD energy : -7.8904121965845180 Iter. 9: Coupled cluster CCSD energy : -7.8904120820865344 Iter. 10: Coupled cluster CCSD energy : -7.8904120135351379 Iter. 11: Coupled cluster CCSD energy : -7.8904120091653329 CCSD energy converged to within 0.10D-07 is -7.890412009165 Final 2-norm of the CC vector function: 2.90538151D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8806659304 Total CCSD energy: -7.8904120092 +--------------------------------------------+ ! 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: 75 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 0.1377841601 3.7492977187 2 0.2440691226 6.6414586681 3 0.2770299545 7.5383685294 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.752627849060074 @@ 1 2 -7.646342886592404 @@ 1 3 -7.613382054672451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5374 % Double Excitation Contribution : 8.4626 % ||T1||/||T2|| : 3.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887651 | | 1 1 | 3 1 | 3 | | -0.313770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2548 % Double Excitation Contribution : 7.7452 % ||T1||/||T2|| : 3.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9489 % Double Excitation Contribution : 8.0511 % ||T1||/||T2|| : 3.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.336819 | | 1 1 | 3 1 | 3 | | 0.882612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056749 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1247210495 3.3938323976 2 0.2199870982 5.9861534510 3 0.2761920619 7.5155683134 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.765690959643724 @@ 1 2 -7.670424910941419 @@ 1 3 -7.614219947217824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.0000 % / 1.2108 % ||T1||/||T2|| : 9.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.880595 | | 1 1 | 2 1 | 2 | | -0.321664 | | 1 1 | 3 1 | 3 | | -0.289934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3615 % Double Excitation Contribution (+/-): 0.0000 % / 1.6385 % ||T1||/||T2|| : 7.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251923 | | 1 1 | 2 1 | 2 | | 0.912843 | | 1 1 | 3 1 | 3 | | -0.240857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8409 % Double Excitation Contribution (+/-): 0.0000 % / 2.1591 % ||T1||/||T2|| : 6.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.355503 | | 1 1 | 3 1 | 3 | | 0.907093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1787328972 4.8635695379 2 0.2840720641 7.7299940803 3 0.4493108168 12.2263692656 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.711679111921894 @@ 2 2 -7.606339945036947 @@ 2 3 -7.441101192367960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.860995 | | 2 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.407360 | | 2 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3310 % Double Excitation Contribution : 8.6690 % ||T1||/||T2|| : 3.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.953945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1579838913 4.2989603640 2 0.2692615163 7.3269785718 3 0.4104311078 11.1683985667 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.732428117907022 @@ 2 2 -7.621150492910749 @@ 2 3 -7.479980901343190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806813 | | 2 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.559432 | | 2 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1451 % Double Excitation Contribution (+/-): 0.0000 % / 1.8549 % ||T1||/||T2|| : 7.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.215652 | | 2 1 | 3 1 | 3 | | 0.964366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027239 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1787328972 4.8635695379 2 0.2840720641 7.7299940803 3 0.4493108168 12.2263692656 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.711679111921895 @@ 3 2 -7.606339945036946 @@ 3 3 -7.441101192367960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.860995 | | 3 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.407360 | | 3 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3310 % Double Excitation Contribution : 8.6690 % ||T1||/||T2|| : 3.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.953945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1579838913 4.2989603640 2 0.2692615163 7.3269785718 3 0.4104311078 11.1683985667 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.732428117907021 @@ 3 2 -7.621150492910749 @@ 3 3 -7.479980901343189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806813 | | 3 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.559432 | | 3 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1451 % Double Excitation Contribution (+/-): 0.0000 % / 1.8549 % ||T1||/||T2|| : 7.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.215652 | | 3 1 | 3 1 | 3 | | 0.964366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027239 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4303577262 11.7106294349 2 0.5947606426 16.1842603577 3 0.7018190876 19.0974688392 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.460054282981730 @@ 4 2 -7.295651366604536 @@ 4 3 -7.188592921541017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3985 % Double Excitation Contribution : 11.6015 % ||T1||/||T2|| : 2.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.940205 Printed all double excitations greater than 0.068122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9017 % Double Excitation Contribution : 98.0983 % ||T1||/||T2|| : 0.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.137902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.027580 Printed all double excitations greater than 0.198089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0975 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 1 1 | 2 1 | 2 | -0.646266 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4320710165 11.7572504368 2 0.5739351683 15.6175703756 3 0.7067815283 19.2325037191 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.458340992633129 @@ 4 2 -7.316476840888803 @@ 4 3 -7.183630480863540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0000 % / 2.0222 % ||T1||/||T2|| : 6.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989837 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6176 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 1 1 | 1 1 | (-) 1 | -0.438902 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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 : 19.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2456 % Double Excitation Contribution (+/-): 0.0000 % / 99.7544 % ||T1||/||T2|| : 0.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.049558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.049558 Printed all double excitations greater than 0.199754 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.8904120091653329 Iter. 1: Coupled cluster CC3 energy : -7.8904120129827469 CC3 energy converged to within 0.10D-07 is -7.890412012983 Final 2-norm of the CC vector function: 1.27293485D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8904120092 Total CC3 energy: -7.8904120130 +--------------------------------------------+ ! 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: 75 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= 0.277030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1377841625 3.7492977837 2 0.2440691186 6.6414585597 3 0.2770299568 7.5383685929 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.752627850486560 @@ 1 2 -7.646342894394006 @@ 1 3 -7.613382056155017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5374 % Double Excitation Contribution : 8.4626 % ||T1||/||T2|| : 3.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887651 | | 1 1 | 3 1 | 3 | | -0.313770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2548 % Double Excitation Contribution : 7.7452 % ||T1||/||T2|| : 3.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9489 % Double Excitation Contribution : 8.0511 % ||T1||/||T2|| : 3.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.336819 | | 1 1 | 3 1 | 3 | | 0.882612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056749 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= 0.277030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137784 3.749298 2 0.244069 6.641459 3 0.277030 7.538369 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 -7.613382056155018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5374 % Double Excitation Contribution : 8.4626 % ||T1||/||T2|| : 3.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887651 | | 1 1 | 3 1 | 3 | | -0.313770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2548 % Double Excitation Contribution : 7.7452 % ||T1||/||T2|| : 3.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9489 % Double Excitation Contribution : 8.0511 % ||T1||/||T2|| : 3.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.336819 | | 1 1 | 3 1 | 3 | | 0.882612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056749 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= 0.244069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137784 3.749298 2 0.244069 6.641459 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 -7.646342894394006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5374 % Double Excitation Contribution : 8.4626 % ||T1||/||T2|| : 3.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887651 | | 1 1 | 3 1 | 3 | | -0.313770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2548 % Double Excitation Contribution : 7.7452 % ||T1||/||T2|| : 3.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.935512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055661 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137784 3.749298 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.752627850486560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5374 % Double Excitation Contribution : 8.4626 % ||T1||/||T2|| : 3.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887651 | | 1 1 | 3 1 | 3 | | -0.313770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058181 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.276192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1247210506 3.3938324273 2 0.2199871027 5.9861535722 3 0.2761920623 7.5155683242 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.765690962368325 @@ 1 2 -7.670424910304292 @@ 1 3 -7.614219950636822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.0000 % / 1.2108 % ||T1||/||T2|| : 9.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.880595 | | 1 1 | 2 1 | 2 | | -0.321664 | | 1 1 | 3 1 | 3 | | -0.289934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3615 % Double Excitation Contribution (+/-): 0.0000 % / 1.6385 % ||T1||/||T2|| : 7.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251923 | | 1 1 | 2 1 | 2 | | 0.912843 | | 1 1 | 3 1 | 3 | | -0.240857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8409 % Double Excitation Contribution (+/-): 0.0000 % / 2.1591 % ||T1||/||T2|| : 6.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.355503 | | 1 1 | 3 1 | 3 | | 0.907093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 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= 0.276192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124721 3.393832 2 0.219987 5.986154 3 0.276192 7.515568 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 -7.614219950636822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.0000 % / 1.2108 % ||T1||/||T2|| : 9.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.880595 | | 1 1 | 2 1 | 2 | | -0.321664 | | 1 1 | 3 1 | 3 | | -0.289934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3615 % Double Excitation Contribution (+/-): 0.0000 % / 1.6385 % ||T1||/||T2|| : 7.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251923 | | 1 1 | 2 1 | 2 | | 0.912843 | | 1 1 | 3 1 | 3 | | -0.240857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8409 % Double Excitation Contribution (+/-): 0.0000 % / 2.1591 % ||T1||/||T2|| : 6.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.355503 | | 1 1 | 3 1 | 3 | | 0.907093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 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= 0.219987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124721 3.393832 2 0.219987 5.986154 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.670424910304292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.0000 % / 1.2108 % ||T1||/||T2|| : 9.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.880595 | | 1 1 | 2 1 | 2 | | -0.321664 | | 1 1 | 3 1 | 3 | | -0.289934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3615 % Double Excitation Contribution (+/-): 0.0000 % / 1.6385 % ||T1||/||T2|| : 7.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251923 | | 1 1 | 2 1 | 2 | | 0.912843 | | 1 1 | 3 1 | 3 | | -0.240857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025600 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124721 3.393832 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.765690962368325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.0000 % / 1.2108 % ||T1||/||T2|| : 9.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.880595 | | 1 1 | 2 1 | 2 | | -0.321664 | | 1 1 | 3 1 | 3 | | -0.289934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.449311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787328993 4.8635695943 2 0.2840720665 7.7299941437 3 0.4493108188 12.2263693205 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.711679113665959 @@ 2 2 -7.606339946523805 @@ 2 3 -7.441101194165368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.860995 | | 2 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.407360 | | 2 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3310 % Double Excitation Contribution : 8.6690 % ||T1||/||T2|| : 3.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.953945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 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= 0.449311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178733 4.863570 2 0.284072 7.729994 3 0.449311 12.226369 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 -7.441101194165368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.860995 | | 2 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.407360 | | 2 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3310 % Double Excitation Contribution : 8.6690 % ||T1||/||T2|| : 3.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.953945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 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= 0.284072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178733 4.863570 2 0.284072 7.729994 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.606339946523805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.860995 | | 2 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.407360 | | 2 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178733 4.863570 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.711679113665960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.860995 | | 2 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.410431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1579838924 4.2989603941 2 0.2692615164 7.3269785753 3 0.4104311090 11.1683985976 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.732428120619964 @@ 2 2 -7.621150496597675 @@ 2 3 -7.479980904023511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806813 | | 2 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.559432 | | 2 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1451 % Double Excitation Contribution (+/-): 0.0000 % / 1.8549 % ||T1||/||T2|| : 7.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.215652 | | 2 1 | 3 1 | 3 | | 0.964366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027239 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= 0.410431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157984 4.298960 2 0.269262 7.326979 3 0.410431 11.168399 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 -7.479980904023511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806813 | | 2 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.559432 | | 2 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1451 % Double Excitation Contribution (+/-): 0.0000 % / 1.8549 % ||T1||/||T2|| : 7.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.215652 | | 2 1 | 3 1 | 3 | | 0.964366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027239 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= 0.269262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157984 4.298960 2 0.269262 7.326979 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.621150496597675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806813 | | 2 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.559432 | | 2 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157984 4.298960 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.732428120619964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806813 | | 2 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.449311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787328993 4.8635695943 2 0.2840720665 7.7299941437 3 0.4493108188 12.2263693205 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.711679113665960 @@ 3 2 -7.606339946523806 @@ 3 3 -7.441101194165368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.860995 | | 3 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.407360 | | 3 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3310 % Double Excitation Contribution : 8.6690 % ||T1||/||T2|| : 3.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.953945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 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= 0.449311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178733 4.863570 2 0.284072 7.729994 3 0.449311 12.226369 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 -7.441101194165368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.860995 | | 3 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.407360 | | 3 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3310 % Double Excitation Contribution : 8.6690 % ||T1||/||T2|| : 3.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.953945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 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= 0.284072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178733 4.863570 2 0.284072 7.729994 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.606339946523806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.860995 | | 3 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.407360 | | 3 1 | 2 1 | 2 | | 0.865527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178733 4.863570 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.711679113665960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6131 % Double Excitation Contribution : 9.3869 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.860995 | | 3 1 | 2 1 | 2 | | 0.403331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.410431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1579838924 4.2989603941 2 0.2692615164 7.3269785753 3 0.4104311090 11.1683985976 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.732428120619964 @@ 3 2 -7.621150496597675 @@ 3 3 -7.479980904023511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806813 | | 3 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.559432 | | 3 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1451 % Double Excitation Contribution (+/-): 0.0000 % / 1.8549 % ||T1||/||T2|| : 7.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.215652 | | 3 1 | 3 1 | 3 | | 0.964366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027239 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= 0.410431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157984 4.298960 2 0.269262 7.326979 3 0.410431 11.168399 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 -7.479980904023511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806813 | | 3 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.559432 | | 3 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1451 % Double Excitation Contribution (+/-): 0.0000 % / 1.8549 % ||T1||/||T2|| : 7.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.215652 | | 3 1 | 3 1 | 3 | | 0.964366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027239 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= 0.269262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157984 4.298960 2 0.269262 7.326979 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.621150496597675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806813 | | 3 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9819 % Double Excitation Contribution (+/-): 0.0000 % / 2.0181 % ||T1||/||T2|| : 6.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.559432 | | 3 1 | 2 1 | 2 | | 0.800547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157984 4.298960 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.732428120619964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution (+/-): 0.0000 % / 1.5869 % ||T1||/||T2|| : 7.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806813 | | 3 1 | 2 1 | 2 | | 0.548101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.701819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4303577285 11.7106294973 2 0.5947606462 16.1842604570 3 0.7018190914 19.0974689431 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.460054284505737 @@ 4 2 -7.295651366771416 @@ 4 3 -7.188592921541032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3985 % Double Excitation Contribution : 11.6015 % ||T1||/||T2|| : 2.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.940205 Printed all double excitations greater than 0.068122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9017 % Double Excitation Contribution : 98.0983 % ||T1||/||T2|| : 0.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.137902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.027580 Printed all double excitations greater than 0.198089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0975 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 1 1 | 2 1 | 2 | -0.646266 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 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= 0.701819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430358 11.710629 2 0.594761 16.184260 3 0.701819 19.097469 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.188592921541032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3985 % Double Excitation Contribution : 11.6015 % ||T1||/||T2|| : 2.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.940205 Printed all double excitations greater than 0.068122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9017 % Double Excitation Contribution : 98.0983 % ||T1||/||T2|| : 0.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.137902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.137902 Printed all double excitations greater than 0.198089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0975 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 1 1 | 2 1 | 2 | -0.646266 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 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= 0.594761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430358 11.710629 2 0.594761 16.184260 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.295651366771417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3985 % Double Excitation Contribution : 11.6015 % ||T1||/||T2|| : 2.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.940205 Printed all double excitations greater than 0.068122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9017 % Double Excitation Contribution : 98.0983 % ||T1||/||T2|| : 0.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.137902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.137902 Printed all double excitations greater than 0.198089 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430358 11.710629 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.460054284505737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3985 % Double Excitation Contribution : 11.6015 % ||T1||/||T2|| : 2.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.940205 Printed all double excitations greater than 0.068122 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.706782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4320710174 11.7572504608 2 0.5739351721 15.6175704795 3 0.7067815321 19.2325038236 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.458340995569145 @@ 4 2 -7.316476840888817 @@ 4 3 -7.183630480840939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0000 % / 2.0222 % ||T1||/||T2|| : 6.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6176 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 1 1 | 1 1 | (-) 1 | -0.438902 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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 : 19.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2456 % Double Excitation Contribution (+/-): 0.0000 % / 99.7544 % ||T1||/||T2|| : 0.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.049558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.049558 Printed all double excitations greater than 0.199754 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= 0.706782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432071 11.757250 2 0.573935 15.617570 3 0.706782 19.232504 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.183630480840939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0000 % / 2.0222 % ||T1||/||T2|| : 6.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6176 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 1 1 | 1 1 | (-) 1 | -0.438902 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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 : 19.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2456 % Double Excitation Contribution (+/-): 0.0000 % / 99.7544 % ||T1||/||T2|| : 0.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.049558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.009912 Printed all double excitations greater than 0.199754 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= 0.573935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432071 11.757250 2 0.573935 15.617570 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.316476840888817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0000 % / 2.0222 % ||T1||/||T2|| : 6.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6176 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 1 1 | 1 1 | (-) 1 | -0.438902 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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= 0.432071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432071 11.757250 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.458340995569145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0000 % / 2.0222 % ||T1||/||T2|| : 6.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8558568831 Total MP2 energy: -7.8806047624 Total CC2 energy: -7.8806659304 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1465529 | 3.98791 | 32164.639 | 96.71 | | ^1A1 | 2 | 0.2541704 | 6.91633 | 55783.949 | 96.96 | | ^1A1 | 3 | 0.2834807 | 7.71390 | 62216.821 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1267505 | 3.44906 | 27818.526 | 99.53 | | ^3A1 | 2 | 0.2241680 | 6.09992 | 49199.183 | 99.34 | | ^3A1 | 3 | 0.2830033 | 7.70091 | 62112.038 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1881067 | 5.11864 | 41284.647 | 95.81 | | ^1B1 | 2 | 0.2917273 | 7.93830 | 64026.750 | 96.39 | | ^1B1 | 3 | 0.4601913 | 12.52244 | 101000.313 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1621153 | 4.41138 | 35580.193 | 99.51 | | ^3B1 | 2 | 0.2750646 | 7.48489 | 60369.692 | 99.16 | | ^3B1 | 3 | 0.4168769 | 11.34380 | 91493.894 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1881067 | 5.11864 | 41284.647 | 95.81 | | ^1B2 | 2 | 0.2917273 | 7.93830 | 64026.750 | 96.39 | | ^1B2 | 3 | 0.4601913 | 12.52244 | 101000.313 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1621153 | 4.41138 | 35580.193 | 99.51 | | ^3B2 | 2 | 0.2750646 | 7.48489 | 60369.692 | 99.16 | | ^3B2 | 3 | 0.4168769 | 11.34380 | 91493.894 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4441100 | 12.08485 | 97470.881 | 95.64 | | ^1A2 | 2 | 0.7354084 | 20.01148 | 161403.476 | 0.18 | | ^1A2 | 3 | 0.8722318 | 23.73463 | 191432.747 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4409619 | 11.99918 | 96779.951 | 99.44 | | ^3A2 | 2 | 0.7348370 | 19.99593 | 161278.080 | 0.00 | | ^3A2 | 3 | 0.8722339 | 23.73469 | 191433.214 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7341130519 2 ^1A1 -7.6264955537 3 ^1A1 -7.5971852308 1 ^3A1 -7.7539153963 2 ^3A1 -7.6564979581 3 ^3A1 -7.5976626578 1 ^1B1 -7.6925592355 2 ^1B1 -7.5889385876 3 ^1B1 -7.4204746376 1 ^3B1 -7.7185506389 2 ^3B1 -7.6056013703 3 ^3B1 -7.4637890719 1 ^1B2 -7.6925592355 2 ^1B2 -7.5889385876 3 ^1B2 -7.4204746376 1 ^3B2 -7.7185506389 2 ^3B2 -7.6056013703 3 ^3B2 -7.4637890719 1 ^1A2 -7.4365559156 2 ^1A2 -7.1452575767 3 ^1A2 -7.0084341509 1 ^3A2 -7.4397040254 2 ^3A2 -7.1458289211 3 ^3A2 -7.0084320203 Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8806659304 Total CCSD energy: -7.8904120092 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1377842 | 3.74930 | 30240.127 | 91.54 | | ^1A1 | 2 | 0.2440691 | 6.64146 | 53566.980 | 92.25 | | ^1A1 | 3 | 0.2770300 | 7.53837 | 60801.047 | 91.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1247210 | 3.39383 | 27373.106 | 98.79 | | ^3A1 | 2 | 0.2199871 | 5.98615 | 48281.587 | 98.36 | | ^3A1 | 3 | 0.2761921 | 7.51557 | 60617.150 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1787329 | 4.86357 | 39227.336 | 90.61 | | ^1B1 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 | | ^1B1 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 | | ^3B1 | 2 | 0.2692615 | 7.32698 | 59096.071 | 97.98 | | ^3B1 | 3 | 0.4104311 | 11.16840 | 90079.215 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1787329 | 4.86357 | 39227.336 | 90.61 | | ^1B2 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 | | ^1B2 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 | | ^3B2 | 2 | 0.2692615 | 7.32698 | 59096.071 | 97.98 | | ^3B2 | 3 | 0.4104311 | 11.16840 | 90079.215 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4303577 | 11.71063 | 94452.602 | 88.40 | | ^1A2 | 2 | 0.5947606 | 16.18426 | 130534.872 | 1.90 | | ^1A2 | 3 | 0.7018191 | 19.09747 | 154031.484 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4320710 | 11.75725 | 94828.626 | 97.98 | | ^3A2 | 2 | 0.5739352 | 15.61757 | 125964.208 | 0.00 | | ^3A2 | 3 | 0.7067815 | 19.23250 | 155120.614 | 0.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7526278491 2 ^1A1 -7.6463428866 3 ^1A1 -7.6133820547 1 ^3A1 -7.7656909596 2 ^3A1 -7.6704249109 3 ^3A1 -7.6142199472 1 ^1B1 -7.7116791119 2 ^1B1 -7.6063399450 3 ^1B1 -7.4411011924 1 ^3B1 -7.7324281179 2 ^3B1 -7.6211504929 3 ^3B1 -7.4799809013 1 ^1B2 -7.7116791119 2 ^1B2 -7.6063399450 3 ^1B2 -7.4411011924 1 ^3B2 -7.7324281179 2 ^3B2 -7.6211504929 3 ^3B2 -7.4799809013 1 ^1A2 -7.4600542830 2 ^1A2 -7.2956513666 3 ^1A2 -7.1885929215 1 ^3A2 -7.4583409926 2 ^3A2 -7.3164768409 3 ^3A2 -7.1836304809 Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8904120092 Total CC3 energy: -7.8904120130 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1377842 | 3.74930 | 30240.128 | 91.54 | | ^1A1 | 2 | 0.2440691 | 6.64146 | 53566.979 | 92.25 | | ^1A1 | 3 | 0.2770300 | 7.53837 | 60801.047 | 91.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1247211 | 3.39383 | 27373.106 | 98.79 | | ^3A1 | 2 | 0.2199871 | 5.98615 | 48281.588 | 98.36 | | ^3A1 | 3 | 0.2761921 | 7.51557 | 60617.151 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1787329 | 4.86357 | 39227.337 | 90.61 | | ^1B1 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 | | ^1B1 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 | | ^3B1 | 2 | 0.2692615 | 7.32698 | 59096.072 | 97.98 | | ^3B1 | 3 | 0.4104311 | 11.16840 | 90079.216 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1787329 | 4.86357 | 39227.337 | 90.61 | | ^1B2 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 | | ^1B2 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 | | ^3B2 | 2 | 0.2692615 | 7.32698 | 59096.072 | 97.98 | | ^3B2 | 3 | 0.4104311 | 11.16840 | 90079.216 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4303577 | 11.71063 | 94452.603 | 88.40 | | ^1A2 | 2 | 0.5947606 | 16.18426 | 130534.872 | 1.90 | | ^1A2 | 3 | 0.7018191 | 19.09747 | 154031.485 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4320710 | 11.75725 | 94828.626 | 97.98 | | ^3A2 | 2 | 0.5739352 | 15.61757 | 125964.209 | 0.00 | | ^3A2 | 3 | 0.7067815 | 19.23250 | 155120.615 | 0.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7526278505 2 ^1A1 -7.6463428944 3 ^1A1 -7.6133820562 1 ^3A1 -7.7656909624 2 ^3A1 -7.6704249103 3 ^3A1 -7.6142199506 1 ^1B1 -7.7116791137 2 ^1B1 -7.6063399465 3 ^1B1 -7.4411011942 1 ^3B1 -7.7324281206 2 ^3B1 -7.6211504966 3 ^3B1 -7.4799809040 1 ^1B2 -7.7116791137 2 ^1B2 -7.6063399465 3 ^1B2 -7.4411011942 1 ^3B2 -7.7324281206 2 ^3B2 -7.6211504966 3 ^3B2 -7.4799809040 1 ^1A2 -7.4600542845 2 ^1A2 -7.2956513668 3 ^1A2 -7.1885929215 1 ^3A2 -7.4583409956 2 ^3A2 -7.3164768409 3 ^3A2 -7.1836304808 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 116.376 16.257 Date and time (Linux) : Wed Oct 9 17:21:38 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 56 seconds Total wall time used in DALTON: 16.31 seconds Date and time (Linux) : Wed Oct 9 17:21:38 2019 Host name : nazare070.cluster