************************************************************************ *************** 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 17:21:23 2019 Host name : nazare079.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 1.900 ******************************************************************* *********** 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 -0.23864757 Isotope 1 1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.890846 0.000000 1.000000 0.000000 IC 0.890846 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 567302.15 MHz ( 18.923163 cm-1) @ Nuclear repulsion energy : 1.578947368421 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 0.94540974 2.40299171 8.01551754 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: 0.02 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 -2.520012 -0.556603 -0.160768 -0.066617 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 17:21:23 2019 Host name : nazare079.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 -7.85672241114 4.92D-01 -7.86D+00 2 0 0 0 Virial theorem: -V/T = 1.914647 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.88051054730 1.35D-01 -2.38D-02 2 0 0 0 Virial theorem: -V/T = 1.938877 @ MULPOP Li -0.07; H 0.07; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.88349237648 3.40D-02 -2.98D-03 2 0 0 0 Virial theorem: -V/T = 1.944238 @ MULPOP Li -0.24; H 0.24; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.88397388971 1.05D-02 -4.82D-04 2 0 0 0 Virial theorem: -V/T = 1.945114 @ MULPOP Li -0.25; H 0.25; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.88404109597 2.47D-03 -6.72D-05 2 0 0 0 Virial theorem: -V/T = 1.945315 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 6 -7.88404537691 2.65D-04 -4.28D-06 2 0 0 0 Virial theorem: -V/T = 1.945350 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 7 -7.88404541392 2.64D-05 -3.70D-08 2 0 0 0 Virial theorem: -V/T = 1.945361 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 8 -7.88404541413 3.79D-06 -2.07D-10 2 0 0 0 Virial theorem: -V/T = 1.945362 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 9 -7.88404541413 5.30D-07 -4.28D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.884045414131 5.30D-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 -2.44012497 -0.32189947 0.00792878 0.09375802 0.14806545 0.33597300 0.37678342 0.67535069 0.91700779 1.44206216 2.43233679 2 B1 0.04620405 0.18439482 0.37112793 1.79491265 3 B2 0.04620405 0.18439482 0.37112793 1.79491265 4 A2 0.37678342 E(LUMO) : 0.00792878 au (symmetry 1) - E(HOMO) : -0.32189947 au (symmetry 1) ------------------------------------------ gap : 0.32982825 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.884045414131 @ Nuclear repulsion: 1.578947368421 @ Electronic energy: -9.462992782552 @ Final gradient norm: 0.000000530480 Date and time (Linux) : Wed Oct 9 17:21:23 2019 Host name : nazare079.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 0.9869 -0.0291 -0.0453 0.0436 -0.0991 0.0595 0.0000 2 Li :s -0.0201 0.5412 0.0548 0.1255 -0.6126 0.1488 0.0000 3 Li :s -0.0002 0.0180 0.8876 -0.7725 1.4451 -0.3211 -0.0000 4 Li :pz -0.0157 0.4576 -0.1142 0.4542 1.0070 0.2571 0.0000 5 Li :pz 0.0043 -0.0571 -0.5147 -1.0600 -0.4167 -0.1827 -0.0000 6 Li :dxx 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 -0.5000 7 Li :dyy 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 0.5000 8 Li :dzz -0.0011 0.0368 0.0138 0.0383 -0.1377 -0.4704 0.0000 9 H :s 0.0340 0.8163 -0.1490 0.1692 -0.0663 -0.1853 -0.0000 10 H :s -0.0014 -0.4526 -0.1294 0.1556 -0.5158 0.1905 -0.0000 11 H :pz -0.0023 -0.0305 0.0163 -0.0130 0.0549 0.0188 -0.0000 Orbital 8 9 10 11 1 Li :s 0.3952 0.2908 -2.7511 4.3272 2 Li :s 2.3123 1.6034 -7.0169 9.8816 3 Li :s 0.5740 0.1174 0.8291 -0.9428 4 Li :pz -0.6009 0.0435 -3.1947 3.9874 5 Li :pz 0.2330 -0.2941 0.4142 -0.5367 6 Li :dxx -0.7206 -0.6718 0.9743 -1.3731 7 Li :dyy -0.7206 -0.6718 0.9743 -1.3731 8 Li :dzz -1.0190 -0.5534 -0.1636 -0.3102 9 H :s 0.9416 -2.3174 0.6452 -0.2674 10 H :s -0.4533 2.8898 4.7900 -6.6923 11 H :pz 0.0116 0.1705 0.6438 0.9921 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0521 -1.2752 0.1303 -0.3924 2 Li :px 0.9643 0.8477 -0.0368 0.1603 3 Li :dxz -0.0519 0.0946 1.0007 -0.3428 4 H :px 0.0129 -0.0022 -0.0199 1.1085 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0521 -1.2752 0.1303 -0.3924 2 Li :py 0.9643 0.8477 -0.0368 0.1603 3 Li :dyz -0.0519 0.0946 1.0007 -0.3428 4 H :py 0.0129 -0.0022 -0.0199 1.1085 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:23 2019 Host name : nazare079.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 -2.4401 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 : -7.9086029012466206 Iter. 1: Coupled cluster CC2 energy : -7.9086020886859956 Iter. 2: Coupled cluster CC2 energy : -7.9086593125986315 Iter. 3: Coupled cluster CC2 energy : -7.9086660562350470 Iter. 4: Coupled cluster CC2 energy : -7.9086647860582655 Iter. 5: Coupled cluster CC2 energy : -7.9086649705874414 Iter. 6: Coupled cluster CC2 energy : -7.9086649876453858 Iter. 7: Coupled cluster CC2 energy : -7.9086649895417063 CC2 energy converged to within 0.10D-07 is -7.908664989542 Final 2-norm of the CC vector function: 1.06460930D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8840454141 Total MP2 energy: -7.9086029012 Total CC2 energy: -7.9086649895 +--------------------------------------------+ ! 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 0.1491726151 4.0591933438 2 0.2555837188 6.9547867689 3 0.2859901839 7.7821887746 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.759492374414678 @@ 1 2 -7.653081270785013 @@ 1 3 -7.622674805632422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6584 % Double Excitation Contribution : 3.3416 % ||T1||/||T2|| : 5.3783 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 | | 0.917576 | | 1 1 | 3 1 | 3 | | -0.315034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078204 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105993 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076801 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.052545 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.053037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9994 % Double Excitation Contribution : 3.0006 % ||T1||/||T2|| : 5.6857 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 | | 0.966244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050414 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115462 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054241 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.063648 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.054928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2081 % Double Excitation Contribution : 3.7919 % ||T1||/||T2|| : 5.0370 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 | | 0.329637 | | 1 1 | 3 1 | 3 | | 0.911965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040337 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045619 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085624 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.100847 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077868 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.052836 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038946 -------------------------- 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 0.1296073620 3.5267957236 2 0.2255373391 6.1371831878 3 0.2856333977 7.7724801282 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.779057627549951 @@ 1 2 -7.683127650447812 @@ 1 3 -7.623031591835485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5220 % Double Excitation Contribution (+/-): 0.0000 % / 0.4780 % ||T1||/||T2|| : 14.4289 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 | | 0.875038 | | 1 1 | 2 1 | 2 | | -0.350725 | | 1 1 | 3 1 | 3 | | -0.276927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034860 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034824 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.025778 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.027771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.0000 % / 0.6469 % ||T1||/||T2|| : 12.3929 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 | | 0.304454 | | 1 1 | 2 1 | 2 | | 0.901458 | | 1 1 | 3 1 | 3 | | -0.240991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052587 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016756 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026386 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.033796 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.030099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1005 % Double Excitation Contribution (+/-): 0.0000 % / 0.8995 % ||T1||/||T2|| : 10.4962 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 | | 0.347937 | | 1 1 | 3 1 | 3 | | 0.919162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037288 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.033765 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.048254 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038311 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028813 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.028258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018969 ******************************************************************************* -------------------------- 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 0.1897356869 5.1629706750 2 0.2937209746 7.9925542902 3 0.4613471970 12.5538958310 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.718929302625716 @@ 2 2 -7.614944014947705 @@ 2 3 -7.447317792569796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7952 % Double Excitation Contribution : 4.2048 % ||T1||/||T2|| : 4.7731 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 | | 0.893935 | | 2 1 | 2 1 | 2 | | -0.396279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111744 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081476 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.062827 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.058936 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.045185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195750 Printed all double excitations greater than 0.041011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3750 % Double Excitation Contribution : 3.6250 % ||T1||/||T2|| : 5.1562 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 | | 0.394098 | | 2 1 | 2 1 | 2 | | 0.898843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041677 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070842 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070029 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080243 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.083933 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.043478 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.060168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0546 % Double Excitation Contribution : 2.9454 % ||T1||/||T2|| : 5.7403 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 | | 0.984231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.035561 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035943 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052718 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084673 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.066190 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.070612 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.067332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034324 ******************************************************************************* -------------------------- 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 0.1646348314 4.4799416515 2 0.2772639961 7.5447371244 3 0.4175852819 11.3630735459 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.744030158144624 @@ 2 2 -7.631400993480108 @@ 2 3 -7.491079707651449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5004 % Double Excitation Contribution (+/-): 0.0000 % / 0.4996 % ||T1||/||T2|| : 14.1119 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 | | 0.806925 | | 2 1 | 2 1 | 2 | | -0.553030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025148 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026696 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025270 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.024597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.0000 % / 0.8357 % ||T1||/||T2|| : 10.8934 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 | | 0.573867 | | 2 1 | 2 1 | 2 | | 0.795210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028978 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042044 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027263 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025440 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022115 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026847 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037393 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025027 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.021323 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.020866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4313 % Double Excitation Contribution (+/-): 0.0000 % / 0.5687 % ||T1||/||T2|| : 13.2232 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 | | 0.244244 | | 2 1 | 3 1 | 3 | | 0.963798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018279 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.017425 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031510 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037658 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030421 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.021801 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015082 ******************************************************************************* -------------------------- 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 0.1897356869 5.1629706750 2 0.2937209746 7.9925542902 3 0.4613471970 12.5538958310 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.718929302625716 @@ 3 2 -7.614944014947706 @@ 3 3 -7.447317792569796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7952 % Double Excitation Contribution : 4.2048 % ||T1||/||T2|| : 4.7731 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 | | 0.893935 | | 3 1 | 2 1 | 2 | | -0.396279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111744 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081476 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.062827 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.058936 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.045185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195750 Printed all double excitations greater than 0.041011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3750 % Double Excitation Contribution : 3.6250 % ||T1||/||T2|| : 5.1562 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 | | 0.394098 | | 3 1 | 2 1 | 2 | | 0.898843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041677 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070842 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070029 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080243 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.083933 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.043478 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.060168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0546 % Double Excitation Contribution : 2.9454 % ||T1||/||T2|| : 5.7403 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 | | 0.984231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.035561 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035943 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052718 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084673 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.066190 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.070612 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.067332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034324 ******************************************************************************* -------------------------- 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 0.1646348314 4.4799416515 2 0.2772639961 7.5447371244 3 0.4175852819 11.3630735459 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.744030158144625 @@ 3 2 -7.631400993480109 @@ 3 3 -7.491079707651450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5004 % Double Excitation Contribution (+/-): 0.0000 % / 0.4996 % ||T1||/||T2|| : 14.1119 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 | | 0.806925 | | 3 1 | 2 1 | 2 | | -0.553030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025148 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026696 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025270 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.024597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.0000 % / 0.8357 % ||T1||/||T2|| : 10.8934 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 | | 0.573867 | | 3 1 | 2 1 | 2 | | 0.795210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028978 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042044 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027263 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025440 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022115 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026847 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037393 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025027 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.021323 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.020866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4313 % Double Excitation Contribution (+/-): 0.0000 % / 0.5687 % ||T1||/||T2|| : 13.2232 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 | | 0.244244 | | 3 1 | 3 1 | 3 | | 0.963798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018279 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.017425 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031510 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037658 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030421 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.021801 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015082 ******************************************************************************* -------------------------- 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 0.4459551959 12.1350581749 2 0.7367747934 20.0486619804 3 0.8743978019 23.7935745403 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.462709793685999 @@ 4 2 -7.171890196105570 @@ 4 3 -7.034267187624078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6414 % Double Excitation Contribution : 4.3586 % ||T1||/||T2|| : 4.6844 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 | | 0.977964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045311 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043826 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043826 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.058155 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077823 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.093719 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.092826 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.058346 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.060547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.977964 Printed all double excitations greater than 0.041754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1779 % Double Excitation Contribution : 99.8221 % ||T1||/||T2|| : 0.0422 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 | | 0.042176 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.042176 Printed all double excitations greater than 0.199822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7936 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 0.4429641281 12.0536670798 2 0.7362070261 20.0332122464 3 0.8743996404 23.7936245674 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.465700861483301 @@ 4 2 -7.172457963398815 @@ 4 3 -7.034265349162744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4348 % Double Excitation Contribution (+/-): 0.0000 % / 0.5652 % ||T1||/||T2|| : 13.2640 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 | | 0.997170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030196 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041917 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.034302 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.026494 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.029628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0332 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 : 23.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0017 % Double Excitation Contribution (+/-): 0.0000 % / 99.9983 % ||T1||/||T2|| : 0.0042 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 | | -0.004164 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999991 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000833 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 : -7.9086649895417063 Iter. 1: Coupled cluster CCSD energy : -7.9151877058377398 Iter. 2: Coupled cluster CCSD energy : -7.9180330941617507 Iter. 3: Coupled cluster CCSD energy : -7.9181373270733628 Iter. 4: Coupled cluster CCSD energy : -7.9181859602973921 Iter. 5: Coupled cluster CCSD energy : -7.9181835149589430 Iter. 6: Coupled cluster CCSD energy : -7.9181833566205100 Iter. 7: Coupled cluster CCSD energy : -7.9181854475989137 Iter. 8: Coupled cluster CCSD energy : -7.9181858249417214 Iter. 9: Coupled cluster CCSD energy : -7.9181857190866092 Iter. 10: Coupled cluster CCSD energy : -7.9181856574930016 Iter. 11: Coupled cluster CCSD energy : -7.9181856546742511 CCSD energy converged to within 0.10D-07 is -7.918185654674 Final 2-norm of the CC vector function: 2.68583728D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9086649895 Total CCSD energy: -7.9181856547 +--------------------------------------------+ ! 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 0.1403669033 3.8195777349 2 0.2456324381 6.6839986488 3 0.2795493988 7.6069260972 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.777818751416130 @@ 1 2 -7.672553216529086 @@ 1 3 -7.638636255843765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5759 % Double Excitation Contribution : 8.4241 % ||T1||/||T2|| : 3.2971 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 | | 0.890429 | | 1 1 | 3 1 | 3 | | -0.308445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4192 % Double Excitation Contribution : 7.5808 % ||T1||/||T2|| : 3.4916 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 | | 0.936978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0285 % Double Excitation Contribution : 7.9715 % ||T1||/||T2|| : 3.3977 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 | | 0.331477 | | 1 1 | 3 1 | 3 | | 0.885348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056468 -------------------------- 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 0.1274061109 3.4668966354 2 0.2214716317 6.0265496629 3 0.2787951339 7.5864015040 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.790779543735553 @@ 1 2 -7.696714022932693 @@ 1 3 -7.639390520789942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.0000 % / 1.2098 % ||T1||/||T2|| : 9.0364 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 | | 0.883125 | | 1 1 | 2 1 | 2 | | -0.319272 | | 1 1 | 3 1 | 3 | | -0.284795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4050 % Double Excitation Contribution (+/-): 0.0000 % / 1.5950 % ||T1||/||T2|| : 7.8547 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 | | 0.252362 | | 1 1 | 2 1 | 2 | | 0.914708 | | 1 1 | 3 1 | 3 | | -0.235653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8646 % Double Excitation Contribution (+/-): 0.0000 % / 2.1354 % ||T1||/||T2|| : 6.7698 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 | | 0.349184 | | 1 1 | 3 1 | 3 | | 0.910394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029226 ******************************************************************************* -------------------------- 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 0.1804773880 4.9110395474 2 0.2860299195 7.7832700337 3 0.4507286160 12.2649495446 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.737708266625751 @@ 2 2 -7.632155735223361 @@ 2 3 -7.467457038666724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 2 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 2 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5103 % Double Excitation Contribution : 8.4897 % ||T1||/||T2|| : 3.2831 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 | | 0.954746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 ******************************************************************************* -------------------------- 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 0.1603475931 4.3632799631 2 0.2714778194 7.3872872492 3 0.4111883313 11.1890036666 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.757838061568319 @@ 2 2 -7.646707835236422 @@ 2 3 -7.506997323340660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 2 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 2 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.0000 % / 1.8252 % ||T1||/||T2|| : 7.3340 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 | | 0.219524 | | 2 1 | 3 1 | 3 | | 0.963555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 ******************************************************************************* -------------------------- 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 0.1804773880 4.9110395474 2 0.2860299195 7.7832700337 3 0.4507286160 12.2649495446 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.737708266625750 @@ 3 2 -7.632155735223363 @@ 3 3 -7.467457038666725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 3 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 3 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5103 % Double Excitation Contribution : 8.4897 % ||T1||/||T2|| : 3.2831 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 | | 0.954746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 ******************************************************************************* -------------------------- 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 0.1603475931 4.3632799631 2 0.2714778194 7.3872872492 3 0.4111883313 11.1890036666 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.757838061568319 @@ 3 2 -7.646707835236422 @@ 3 3 -7.506997323340659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 3 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 3 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.0000 % / 1.8252 % ||T1||/||T2|| : 7.3340 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 | | 0.219524 | | 3 1 | 3 1 | 3 | | 0.963555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 ******************************************************************************* -------------------------- 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 0.4325860449 11.7712650708 2 0.6014114376 16.3652376957 3 0.7071106709 19.2414601457 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.485599609805874 @@ 4 2 -7.316774217116195 @@ 4 3 -7.211074983743183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7381 % Double Excitation Contribution : 11.2619 % ||T1||/||T2|| : 2.8070 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 | | 0.942009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.942009 Printed all double excitations greater than 0.067117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6938 % Double Excitation Contribution : 98.3062 % ||T1||/||T2|| : 0.1313 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 | | -0.130144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.130144 Printed all double excitations greater than 0.198299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2415 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 | -0.643580 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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 0.4340397636 11.8108227692 2 0.5810830722 15.8120747369 3 0.7120792965 19.3766633240 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.484145891092336 @@ 4 2 -7.337102582424796 @@ 4 3 -7.206106358213440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0001 % Double Excitation Contribution (+/-): 0.0000 % / 1.9999 % ||T1||/||T2|| : 7.0002 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 | | 0.989950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989950 Printed all double excitations greater than 0.028283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8121 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 | 0.448892 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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 : 19.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2374 % Double Excitation Contribution (+/-): 0.0000 % / 99.7626 % ||T1||/||T2|| : 0.0488 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 | | -0.048725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009745 Printed all double excitations greater than 0.199762 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 : -7.9181856546742511 Iter. 1: Coupled cluster CC3 energy : -7.9181856584314154 CC3 energy converged to within 0.10D-07 is -7.918185658431 Final 2-norm of the CC vector function: 1.16711390D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9181856547 Total CC3 energy: -7.9181856584 +--------------------------------------------+ ! 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= 0.279549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1403669061 3.8195778130 2 0.2456324349 6.6839985608 3 0.2795494012 7.6069261616 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.777818752305273 @@ 1 2 -7.672553223518886 @@ 1 3 -7.638636257237269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5759 % Double Excitation Contribution : 8.4241 % ||T1||/||T2|| : 3.2971 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 | | 0.890429 | | 1 1 | 3 1 | 3 | | -0.308445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4192 % Double Excitation Contribution : 7.5808 % ||T1||/||T2|| : 3.4916 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 | | 0.936978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0285 % Double Excitation Contribution : 7.9715 % ||T1||/||T2|| : 3.3977 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 | | 0.331477 | | 1 1 | 3 1 | 3 | | 0.885348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056468 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= 0.279549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140367 3.819578 2 0.245632 6.683999 3 0.279549 7.606926 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 -7.638636257237268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5759 % Double Excitation Contribution : 8.4241 % ||T1||/||T2|| : 3.2971 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 | | 0.890429 | | 1 1 | 3 1 | 3 | | -0.308445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4192 % Double Excitation Contribution : 7.5808 % ||T1||/||T2|| : 3.4916 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 | | 0.936978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0285 % Double Excitation Contribution : 7.9715 % ||T1||/||T2|| : 3.3977 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 | | 0.331477 | | 1 1 | 3 1 | 3 | | 0.885348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056468 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= 0.245632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140367 3.819578 2 0.245632 6.683999 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 -7.672553223518886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5759 % Double Excitation Contribution : 8.4241 % ||T1||/||T2|| : 3.2971 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 | | 0.890429 | | 1 1 | 3 1 | 3 | | -0.308445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4192 % Double Excitation Contribution : 7.5808 % ||T1||/||T2|| : 3.4916 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 | | 0.936978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140367 3.819578 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 -7.777818752305273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5759 % Double Excitation Contribution : 8.4241 % ||T1||/||T2|| : 3.2971 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 | | 0.890429 | | 1 1 | 3 1 | 3 | | -0.308445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058049 -------------------------- 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= 0.278795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1274061118 3.4668966602 2 0.2214716362 6.0265497856 3 0.2787951347 7.5864015259 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.790779546583651 @@ 1 2 -7.696714022182362 @@ 1 3 -7.639390523742676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.0000 % / 1.2098 % ||T1||/||T2|| : 9.0364 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 | | 0.883125 | | 1 1 | 2 1 | 2 | | -0.319272 | | 1 1 | 3 1 | 3 | | -0.284795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4050 % Double Excitation Contribution (+/-): 0.0000 % / 1.5950 % ||T1||/||T2|| : 7.8547 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 | | 0.252362 | | 1 1 | 2 1 | 2 | | 0.914708 | | 1 1 | 3 1 | 3 | | -0.235653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8646 % Double Excitation Contribution (+/-): 0.0000 % / 2.1354 % ||T1||/||T2|| : 6.7698 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 | | 0.349184 | | 1 1 | 3 1 | 3 | | 0.910394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029226 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= 0.278795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127406 3.466897 2 0.221472 6.026550 3 0.278795 7.586402 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 -7.639390523742676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.0000 % / 1.2098 % ||T1||/||T2|| : 9.0364 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 | | 0.883125 | | 1 1 | 2 1 | 2 | | -0.319272 | | 1 1 | 3 1 | 3 | | -0.284795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4050 % Double Excitation Contribution (+/-): 0.0000 % / 1.5950 % ||T1||/||T2|| : 7.8547 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 | | 0.252362 | | 1 1 | 2 1 | 2 | | 0.914708 | | 1 1 | 3 1 | 3 | | -0.235653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8646 % Double Excitation Contribution (+/-): 0.0000 % / 2.1354 % ||T1||/||T2|| : 6.7698 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 | | 0.349184 | | 1 1 | 3 1 | 3 | | 0.910394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029226 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= 0.221472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127406 3.466897 2 0.221472 6.026550 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 -7.696714022182362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.0000 % / 1.2098 % ||T1||/||T2|| : 9.0364 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 | | 0.883125 | | 1 1 | 2 1 | 2 | | -0.319272 | | 1 1 | 3 1 | 3 | | -0.284795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4050 % Double Excitation Contribution (+/-): 0.0000 % / 1.5950 % ||T1||/||T2|| : 7.8547 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 | | 0.252362 | | 1 1 | 2 1 | 2 | | 0.914708 | | 1 1 | 3 1 | 3 | | -0.235653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025259 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127406 3.466897 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 -7.790779546583651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.0000 % / 1.2098 % ||T1||/||T2|| : 9.0364 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 | | 0.883125 | | 1 1 | 2 1 | 2 | | -0.319272 | | 1 1 | 3 1 | 3 | | -0.284795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021998 ******************************************************************************* -------------------------- 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= 0.450729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804773901 4.9110396036 2 0.2860299217 7.7832700962 3 0.4507286180 12.2649495988 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.737708268316941 @@ 2 2 -7.632155736683985 @@ 2 3 -7.467457040430779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 2 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 2 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5103 % Double Excitation Contribution : 8.4897 % ||T1||/||T2|| : 3.2831 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 | | 0.954746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 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= 0.450729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180477 4.911040 2 0.286030 7.783270 3 0.450729 12.264950 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 -7.467457040430779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 2 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 2 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5103 % Double Excitation Contribution : 8.4897 % ||T1||/||T2|| : 3.2831 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 | | 0.954746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180477 4.911040 2 0.286030 7.783270 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 -7.632155736683985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 2 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 2 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180477 4.911040 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 -7.737708268316941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 2 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 ******************************************************************************* -------------------------- 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= 0.411188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603475945 4.3632800004 2 0.2714778200 7.3872872650 3 0.4111883329 11.1890037083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.757838063958214 @@ 2 2 -7.646707838414295 @@ 2 3 -7.506997325564312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 2 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 2 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.0000 % / 1.8252 % ||T1||/||T2|| : 7.3340 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 | | 0.219524 | | 2 1 | 3 1 | 3 | | 0.963555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 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= 0.411188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160348 4.363280 2 0.271478 7.387287 3 0.411188 11.189004 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 -7.506997325564313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 2 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 2 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.0000 % / 1.8252 % ||T1||/||T2|| : 7.3340 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 | | 0.219524 | | 2 1 | 3 1 | 3 | | 0.963555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 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= 0.271478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160348 4.363280 2 0.271478 7.387287 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 -7.646707838414295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 2 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 2 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160348 4.363280 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 -7.757838063958213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 2 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 ******************************************************************************* -------------------------- 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= 0.450729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804773901 4.9110396036 2 0.2860299217 7.7832700962 3 0.4507286180 12.2649495988 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.737708268316941 @@ 3 2 -7.632155736683987 @@ 3 3 -7.467457040430779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 3 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 3 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5103 % Double Excitation Contribution : 8.4897 % ||T1||/||T2|| : 3.2831 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 | | 0.954746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 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= 0.450729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180477 4.911040 2 0.286030 7.783270 3 0.450729 12.264950 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 -7.467457040430779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 3 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 3 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5103 % Double Excitation Contribution : 8.4897 % ||T1||/||T2|| : 3.2831 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 | | 0.954746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180477 4.911040 2 0.286030 7.783270 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 -7.632155736683987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 3 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6351 % Double Excitation Contribution : 8.3649 % ||T1||/||T2|| : 3.3098 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 | | 0.402222 | | 3 1 | 2 1 | 2 | | 0.868336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057844 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180477 4.911040 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 -7.737708268316941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 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 | | 0.864246 | | 3 1 | 2 1 | 2 | | -0.397638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 ******************************************************************************* -------------------------- 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= 0.411188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1603475945 4.3632800004 2 0.2714778200 7.3872872650 3 0.4111883329 11.1890037083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.757838063958213 @@ 3 2 -7.646707838414297 @@ 3 3 -7.506997325564313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 3 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 3 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.0000 % / 1.8252 % ||T1||/||T2|| : 7.3340 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 | | 0.219524 | | 3 1 | 3 1 | 3 | | 0.963555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 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= 0.411188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160348 4.363280 2 0.271478 7.387287 3 0.411188 11.189004 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 -7.506997325564313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 3 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 3 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.0000 % / 1.8252 % ||T1||/||T2|| : 7.3340 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 | | 0.219524 | | 3 1 | 3 1 | 3 | | 0.963555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 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= 0.271478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160348 4.363280 2 0.271478 7.387287 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 -7.646707838414297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 3 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0152 % Double Excitation Contribution (+/-): 0.0000 % / 1.9848 % ||T1||/||T2|| : 7.0272 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 | | 0.551467 | | 3 1 | 2 1 | 2 | | 0.805459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028177 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160348 4.363280 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 -7.757838063958213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.0000 % / 1.5808 % ||T1||/||T2|| : 7.8904 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 | | 0.812748 | | 3 1 | 2 1 | 2 | | -0.538778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 ******************************************************************************* -------------------------- 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= 0.707111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4325860471 11.7712651322 2 0.6014114412 16.3652377943 3 0.7071106747 19.2414602479 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.485599611305140 @@ 4 2 -7.316774217249742 @@ 4 3 -7.211074983743188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7381 % Double Excitation Contribution : 11.2619 % ||T1||/||T2|| : 2.8070 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 | | 0.942009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.942009 Printed all double excitations greater than 0.067117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6938 % Double Excitation Contribution : 98.3062 % ||T1||/||T2|| : 0.1313 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 | | -0.130144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.130144 Printed all double excitations greater than 0.198299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2415 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 | -0.643580 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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= 0.707111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432586 11.771265 2 0.601411 16.365238 3 0.707111 19.241460 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 -7.211074983743189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7381 % Double Excitation Contribution : 11.2619 % ||T1||/||T2|| : 2.8070 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 | | 0.942009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.942009 Printed all double excitations greater than 0.067117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6938 % Double Excitation Contribution : 98.3062 % ||T1||/||T2|| : 0.1313 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 | | -0.130144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.130144 Printed all double excitations greater than 0.198299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2415 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 | -0.643580 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 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= 0.601411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432586 11.771265 2 0.601411 16.365238 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 -7.316774217249742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7381 % Double Excitation Contribution : 11.2619 % ||T1||/||T2|| : 2.8070 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 | | 0.942009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.942009 Printed all double excitations greater than 0.067117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6938 % Double Excitation Contribution : 98.3062 % ||T1||/||T2|| : 0.1313 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 | | -0.130144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.130144 Printed all double excitations greater than 0.198299 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432586 11.771265 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 -7.485599611305140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7381 % Double Excitation Contribution : 11.2619 % ||T1||/||T2|| : 2.8070 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 | | 0.942009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.942009 Printed all double excitations greater than 0.067117 ******************************************************************************* -------------------------- 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= 0.712079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4340397648 11.8108228029 2 0.5810830760 15.8120748391 3 0.7120793002 19.3766634267 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.484145893613187 @@ 4 2 -7.337102582424799 @@ 4 3 -7.206106358194001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0001 % Double Excitation Contribution (+/-): 0.0000 % / 1.9999 % ||T1||/||T2|| : 7.0002 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 | | 0.989950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989950 Printed all double excitations greater than 0.028283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8121 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 | 0.448892 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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 : 19.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2374 % Double Excitation Contribution (+/-): 0.0000 % / 99.7626 % ||T1||/||T2|| : 0.0488 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 | | -0.048725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009745 Printed all double excitations greater than 0.199762 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= 0.712079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434040 11.810823 2 0.581083 15.812075 3 0.712079 19.376663 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 -7.206106358194002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0001 % Double Excitation Contribution (+/-): 0.0000 % / 1.9999 % ||T1||/||T2|| : 7.0002 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 | | 0.989950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989950 Printed all double excitations greater than 0.028283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8121 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 | 0.448892 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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 : 19.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2374 % Double Excitation Contribution (+/-): 0.0000 % / 99.7626 % ||T1||/||T2|| : 0.0488 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 | | -0.048725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009745 Printed all double excitations greater than 0.199762 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= 0.581083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434040 11.810823 2 0.581083 15.812075 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 -7.337102582424800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0001 % Double Excitation Contribution (+/-): 0.0000 % / 1.9999 % ||T1||/||T2|| : 7.0002 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 | | 0.989950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989950 Printed all double excitations greater than 0.028283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8121 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 | 0.448892 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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= 0.434040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434040 11.810823 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 -7.484145893613187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0001 % Double Excitation Contribution (+/-): 0.0000 % / 1.9999 % ||T1||/||T2|| : 7.0002 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 | | 0.989950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989950 Printed all double excitations greater than 0.028283 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8840454141 Total MP2 energy: -7.9086029012 Total CC2 energy: -7.9086649895 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1491726 | 4.05919 | 32739.604 | 96.66 | | ^1A1 | 2 | 0.2555837 | 6.95479 | 56094.142 | 97.00 | | ^1A1 | 3 | 0.2859902 | 7.78219 | 62767.590 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1296074 | 3.52680 | 28445.528 | 99.52 | | ^3A1 | 2 | 0.2255373 | 6.13718 | 49499.724 | 99.35 | | ^3A1 | 3 | 0.2856334 | 7.77248 | 62689.284 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1897357 | 5.16297 | 41642.170 | 95.80 | | ^1B1 | 2 | 0.2937210 | 7.99255 | 64464.302 | 96.38 | | ^1B1 | 3 | 0.4613472 | 12.55390 | 101254.005 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1646348 | 4.47994 | 36133.169 | 99.50 | | ^3B1 | 2 | 0.2772640 | 7.54474 | 60852.413 | 99.16 | | ^3B1 | 3 | 0.4175853 | 11.36307 | 91649.375 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1897357 | 5.16297 | 41642.170 | 95.80 | | ^1B2 | 2 | 0.2937210 | 7.99255 | 64464.302 | 96.38 | | ^1B2 | 3 | 0.4613472 | 12.55390 | 101254.005 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1646348 | 4.47994 | 36133.169 | 99.50 | | ^3B2 | 2 | 0.2772640 | 7.54474 | 60852.413 | 99.16 | | ^3B2 | 3 | 0.4175853 | 11.36307 | 91649.375 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4459552 | 12.13506 | 97875.851 | 95.64 | | ^1A2 | 2 | 0.7367748 | 20.04866 | 161703.375 | 0.18 | | ^1A2 | 3 | 0.8743978 | 23.79357 | 191908.133 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4429641 | 12.05367 | 97219.388 | 99.43 | | ^3A2 | 2 | 0.7362070 | 20.03321 | 161578.764 | 0.00 | | ^3A2 | 3 | 0.8743996 | 23.79362 | 191908.537 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7594923744 2 ^1A1 -7.6530812708 3 ^1A1 -7.6226748056 1 ^3A1 -7.7790576275 2 ^3A1 -7.6831276504 3 ^3A1 -7.6230315918 1 ^1B1 -7.7189293026 2 ^1B1 -7.6149440149 3 ^1B1 -7.4473177926 1 ^3B1 -7.7440301581 2 ^3B1 -7.6314009935 3 ^3B1 -7.4910797077 1 ^1B2 -7.7189293026 2 ^1B2 -7.6149440149 3 ^1B2 -7.4473177926 1 ^3B2 -7.7440301581 2 ^3B2 -7.6314009935 3 ^3B2 -7.4910797077 1 ^1A2 -7.4627097937 2 ^1A2 -7.1718901961 3 ^1A2 -7.0342671876 1 ^3A2 -7.4657008615 2 ^3A2 -7.1724579634 3 ^3A2 -7.0342653492 Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9086649895 Total CCSD energy: -7.9181856547 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1403669 | 3.81958 | 30806.974 | 91.58 | | ^1A1 | 2 | 0.2456324 | 6.68400 | 53910.088 | 92.42 | | ^1A1 | 3 | 0.2795494 | 7.60693 | 61354.001 | 92.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1274061 | 3.46690 | 27962.409 | 98.79 | | ^3A1 | 2 | 0.2214716 | 6.02655 | 48607.404 | 98.40 | | ^3A1 | 3 | 0.2787951 | 7.58640 | 61188.459 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 | | ^1B1 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 | | ^1B1 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 | | ^3B1 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 | | ^3B1 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 | | ^1B2 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 | | ^1B2 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 | | ^3B2 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 | | ^3B2 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4325860 | 11.77127 | 94941.662 | 88.74 | | ^1A2 | 2 | 0.6014114 | 16.36524 | 131994.552 | 1.69 | | ^1A2 | 3 | 0.7071107 | 19.24146 | 155192.852 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4340398 | 11.81082 | 95260.716 | 98.00 | | ^3A2 | 2 | 0.5810831 | 15.81207 | 127532.992 | 0.00 | | ^3A2 | 3 | 0.7120793 | 19.37666 | 156283.340 | 0.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7778187514 2 ^1A1 -7.6725532165 3 ^1A1 -7.6386362558 1 ^3A1 -7.7907795437 2 ^3A1 -7.6967140229 3 ^3A1 -7.6393905208 1 ^1B1 -7.7377082666 2 ^1B1 -7.6321557352 3 ^1B1 -7.4674570387 1 ^3B1 -7.7578380616 2 ^3B1 -7.6467078352 3 ^3B1 -7.5069973233 1 ^1B2 -7.7377082666 2 ^1B2 -7.6321557352 3 ^1B2 -7.4674570387 1 ^3B2 -7.7578380616 2 ^3B2 -7.6467078352 3 ^3B2 -7.5069973233 1 ^1A2 -7.4855996098 2 ^1A2 -7.3167742171 3 ^1A2 -7.2110749837 1 ^3A2 -7.4841458911 2 ^3A2 -7.3371025824 3 ^3A2 -7.2061063582 Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9181856547 Total CC3 energy: -7.9181856584 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1403669 | 3.81958 | 30806.975 | 91.58 | | ^1A1 | 2 | 0.2456324 | 6.68400 | 53910.088 | 92.42 | | ^1A1 | 3 | 0.2795494 | 7.60693 | 61354.001 | 92.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1274061 | 3.46690 | 27962.409 | 98.79 | | ^3A1 | 2 | 0.2214716 | 6.02655 | 48607.405 | 98.40 | | ^3A1 | 3 | 0.2787951 | 7.58640 | 61188.459 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 | | ^1B1 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 | | ^1B1 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 | | ^3B1 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 | | ^3B1 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 | | ^1B2 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 | | ^1B2 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 | | ^3B2 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 | | ^3B2 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4325860 | 11.77127 | 94941.662 | 88.74 | | ^1A2 | 2 | 0.6014114 | 16.36524 | 131994.553 | 1.69 | | ^1A2 | 3 | 0.7071107 | 19.24146 | 155192.853 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4340398 | 11.81082 | 95260.717 | 98.00 | | ^3A2 | 2 | 0.5810831 | 15.81207 | 127532.993 | 0.00 | | ^3A2 | 3 | 0.7120793 | 19.37666 | 156283.340 | 0.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7778187523 2 ^1A1 -7.6725532235 3 ^1A1 -7.6386362572 1 ^3A1 -7.7907795466 2 ^3A1 -7.6967140222 3 ^3A1 -7.6393905237 1 ^1B1 -7.7377082683 2 ^1B1 -7.6321557367 3 ^1B1 -7.4674570404 1 ^3B1 -7.7578380640 2 ^3B1 -7.6467078384 3 ^3B1 -7.5069973256 1 ^1B2 -7.7377082683 2 ^1B2 -7.6321557367 3 ^1B2 -7.4674570404 1 ^3B2 -7.7578380640 2 ^3B2 -7.6467078384 3 ^3B2 -7.5069973256 1 ^1A2 -7.4855996113 2 ^1A2 -7.3167742172 3 ^1A2 -7.2110749837 1 ^3A2 -7.4841458936 2 ^3A2 -7.3371025824 3 ^3A2 -7.2061063582 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 112.185 15.897 Date and time (Linux) : Wed Oct 9 17:21:39 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 52 seconds Total wall time used in DALTON: 15.94 seconds Date and time (Linux) : Wed Oct 9 17:21:39 2019 Host name : nazare079.cluster