************************************************************************ *************** 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 17:21:18 2019 Host name : nazare078.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 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.20096637 Isotope 1 1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.631736 0.000000 1.000000 0.000000 IC 0.631736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 799984.68 MHz ( 26.684616 cm-1) @ Nuclear repulsion energy : 1.875000000000 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 0.79613451 2.02357196 6.74990951 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.01 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.546277 -0.531719 -0.157485 -0.068519 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 17:21:18 2019 Host name : nazare078.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 -7.74237452517 6.15D-01 -7.74D+00 2 0 0 0 Virial theorem: -V/T = 1.878039 @ MULPOP Li 0.55; H -0.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.77352290468 1.60D-01 -3.11D-02 2 0 0 0 Virial theorem: -V/T = 1.908746 @ MULPOP Li -0.28; H 0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.77801882456 4.92D-02 -4.50D-03 2 0 0 0 Virial theorem: -V/T = 1.914722 @ MULPOP Li -0.47; H 0.47; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.77907377677 1.78D-02 -1.05D-03 2 0 0 0 Virial theorem: -V/T = 1.916034 @ MULPOP Li -0.49; H 0.49; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.77928562362 4.07D-03 -2.12D-04 2 0 0 0 Virial theorem: -V/T = 1.916405 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 6 -7.77929841375 5.50D-04 -1.28D-05 2 0 0 0 Virial theorem: -V/T = 1.916441 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 7 -7.77929859821 4.72D-05 -1.84D-07 2 0 0 0 Virial theorem: -V/T = 1.916460 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 8 -7.77929859903 5.81D-06 -8.22D-10 2 0 0 0 Virial theorem: -V/T = 1.916461 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 9 -7.77929859904 7.77D-07 -8.91D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.779298599041 7.77D-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 -2.47788938 -0.31691013 0.00701687 0.09158384 0.14483836 0.34465572 0.37624267 0.66026575 0.88192527 1.58647734 2.82336630 2 B1 0.04608572 0.18069071 0.37245453 1.73676613 3 B2 0.04608572 0.18069071 0.37245453 1.73676613 4 A2 0.37624267 E(LUMO) : 0.00701687 au (symmetry 1) - E(HOMO) : -0.31691013 au (symmetry 1) ------------------------------------------ gap : 0.32392700 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.779298599041 @ Nuclear repulsion: 1.875000000000 @ Electronic energy: -9.654298599041 @ Final gradient norm: 0.000000776998 Date and time (Linux) : Wed Oct 9 17:21:18 2019 Host name : nazare078.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 0.9861 -0.0060 -0.0371 0.0629 -0.0890 0.0058 0.0000 2 Li :s -0.0131 0.7228 0.0459 0.1961 -0.6130 -0.0404 0.0000 3 Li :s -0.0027 -0.0254 0.8970 -0.7431 1.4522 -0.2718 -0.0000 4 Li :pz -0.0037 0.5401 -0.1529 0.5228 0.9348 0.1752 0.0000 5 Li :pz 0.0033 -0.0800 -0.5013 -1.0745 -0.3979 -0.1599 -0.0000 6 Li :dxx 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 -0.5000 7 Li :dyy 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 0.5000 8 Li :dzz 0.0038 0.0298 0.0009 0.0414 -0.1672 -0.4722 0.0000 9 H :s 0.0623 0.8746 -0.1748 0.1899 -0.1055 -0.2165 0.0000 10 H :s -0.0409 -0.6367 -0.0682 0.0227 -0.4195 0.3042 -0.0000 11 H :pz -0.0059 -0.0318 0.0180 -0.0186 0.0520 0.0256 0.0000 Orbital 8 9 10 11 1 Li :s -0.2912 0.2582 -2.7803 5.2790 2 Li :s -2.0771 1.3236 -7.5632 11.8838 3 Li :s -0.5929 0.2222 0.9407 -1.2870 4 Li :pz 0.6258 -0.0010 -2.7565 3.8951 5 Li :pz -0.2579 -0.2758 0.4278 -0.5916 6 Li :dxx 0.6717 -0.6708 1.0346 -1.5851 7 Li :dyy 0.6717 -0.6708 1.0346 -1.5851 8 Li :dzz 0.9495 -0.5830 0.1514 -0.7140 9 H :s -0.9847 -2.3708 0.4457 -0.3754 10 H :s 0.4995 3.1356 4.5818 -7.2503 11 H :pz -0.0241 0.1539 0.8969 0.8039 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0569 1.2769 0.1245 -0.4556 2 Li :px 0.9608 -0.8535 -0.0327 0.1948 3 Li :dxz -0.0534 -0.0887 0.9999 -0.3275 4 H :px 0.0154 -0.0018 -0.0169 1.1185 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0569 1.2769 0.1245 -0.4556 2 Li :py 0.9608 -0.8535 -0.0327 0.1948 3 Li :dyz -0.0534 -0.0887 0.9999 -0.3275 4 H :py 0.0154 -0.0018 -0.0169 1.1185 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 17:21:18 2019 Host name : nazare078.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 -2.4779 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 : -7.8043339032757411 Iter. 1: Coupled cluster CC2 energy : -7.8043330536314759 Iter. 2: Coupled cluster CC2 energy : -7.8043913259150672 Iter. 3: Coupled cluster CC2 energy : -7.8043988806128342 Iter. 4: Coupled cluster CC2 energy : -7.8043976452671169 Iter. 5: Coupled cluster CC2 energy : -7.8043979209414855 Iter. 6: Coupled cluster CC2 energy : -7.8043979457709138 Iter. 7: Coupled cluster CC2 energy : -7.8043979482296617 CC2 energy converged to within 0.10D-07 is -7.804397948230 Final 2-norm of the CC vector function: 1.49130779D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7792985990 Total MP2 energy: -7.8043339033 Total CC2 energy: -7.8043979482 +--------------------------------------------+ ! 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 0.1376839873 3.7465718769 2 0.2493200076 6.7843425167 3 0.2756496770 7.5008092675 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.666713960970421 @@ 1 2 -7.555077940678555 @@ 1 3 -7.528748271253739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8398 % Double Excitation Contribution : 3.1602 % ||T1||/||T2|| : 5.5356 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 | | 0.909804 | | 1 1 | 3 1 | 3 | | -0.332697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074430 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.100169 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.075948 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058404 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.045681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8989 % Double Excitation Contribution : 3.1011 % ||T1||/||T2|| : 5.5898 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 | | 0.965709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050105 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.113842 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.036779 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054118 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.072951 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.051005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2002 % Double Excitation Contribution : 3.7998 % ||T1||/||T2|| : 5.0316 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 | | 0.346672 | | 1 1 | 3 1 | 3 | | 0.907026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043369 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.049212 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084317 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.096679 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.076058 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060969 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.054027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038986 -------------------------- 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 0.1172153158 3.1895909943 2 0.2192383058 5.9657777715 3 0.2749030423 7.4804923042 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.687182632399926 @@ 1 2 -7.585159642472766 @@ 1 3 -7.529494905939492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5386 % Double Excitation Contribution (+/-): 0.0000 % / 0.4614 % ||T1||/||T2|| : 14.6872 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 | | 0.868673 | | 1 1 | 2 1 | 2 | | -0.355642 | | 1 1 | 3 1 | 3 | | -0.290755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032361 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034007 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028590 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3305 % Double Excitation Contribution (+/-): 0.0000 % / 0.6695 % ||T1||/||T2|| : 12.1807 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 | | 0.300057 | | 1 1 | 2 1 | 2 | | 0.895852 | | 1 1 | 3 1 | 3 | | -0.261180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052227 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026459 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037793 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.028104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1104 % Double Excitation Contribution (+/-): 0.0000 % / 0.8896 % ||T1||/||T2|| : 10.5549 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 | | 0.367677 | | 1 1 | 3 1 | 3 | | 0.908928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038347 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031514 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019840 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.046290 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.037189 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032336 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.024933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018864 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1819471023 4.9510325078 2 0.2846514536 7.7457600689 3 0.4554258368 12.3927674253 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.622450845883955 @@ 2 2 -7.519746494662342 @@ 2 3 -7.348972111394429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8337 % Double Excitation Contribution : 4.1663 % ||T1||/||T2|| : 4.7960 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 | | 0.884647 | | 2 1 | 2 1 | 2 | | 0.417819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086567 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107570 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080140 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070020 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.053700 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4004 % Double Excitation Contribution : 3.5996 % ||T1||/||T2|| : 5.1750 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 | | -0.414095 | | 2 1 | 2 1 | 2 | | 0.890137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.045060 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072172 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.043760 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067377 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076436 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.080452 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050141 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.054399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0380 % Double Excitation Contribution : 2.9620 % ||T1||/||T2|| : 5.7237 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 | | -0.984558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051872 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084358 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.062967 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.063872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034421 ******************************************************************************* -------------------------- 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. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1537945916 4.1849637203 2 0.2679295276 7.2907333179 3 0.4126356278 11.2283866074 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.650603356672892 @@ 2 2 -7.536468420586090 @@ 2 3 -7.391762320406041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5284 % Double Excitation Contribution (+/-): 0.0000 % / 0.4716 % ||T1||/||T2|| : 14.5279 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 | | 0.786475 | | 2 1 | 2 1 | 2 | | 0.583934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023744 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036059 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025330 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027629 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1406 % Double Excitation Contribution (+/-): 0.0000 % / 0.8594 % ||T1||/||T2|| : 10.7406 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 | | -0.601752 | | 2 1 | 2 1 | 2 | | 0.777470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030354 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042674 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028168 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.029907 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021631 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026175 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035672 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023954 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4452 % Double Excitation Contribution (+/-): 0.0000 % / 0.5548 % ||T1||/||T2|| : 13.3878 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 | | 0.229052 | | 2 1 | 3 1 | 3 | | -0.967926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.016623 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016630 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031184 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036821 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030135 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025630 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.022235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014897 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1819471023 4.9510325078 2 0.2846514536 7.7457600689 3 0.4554258368 12.3927674253 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.622450845883956 @@ 3 2 -7.519746494662341 @@ 3 3 -7.348972111394430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8337 % Double Excitation Contribution : 4.1663 % ||T1||/||T2|| : 4.7960 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 | | 0.884647 | | 3 1 | 2 1 | 2 | | 0.417819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086567 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107570 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080140 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070020 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.053700 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4004 % Double Excitation Contribution : 3.5996 % ||T1||/||T2|| : 5.1750 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 | | -0.414095 | | 3 1 | 2 1 | 2 | | 0.890137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.045060 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072172 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.043760 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067377 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076436 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.080452 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050141 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.054399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0380 % Double Excitation Contribution : 2.9620 % ||T1||/||T2|| : 5.7237 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 | | -0.984558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051872 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084358 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.062967 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.063872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034421 ******************************************************************************* -------------------------- 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. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1537945916 4.1849637203 2 0.2679295276 7.2907333179 3 0.4126356278 11.2283866074 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.650603356672893 @@ 3 2 -7.536468420586089 @@ 3 3 -7.391762320406044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5284 % Double Excitation Contribution (+/-): 0.0000 % / 0.4716 % ||T1||/||T2|| : 14.5279 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 | | 0.786475 | | 3 1 | 2 1 | 2 | | 0.583934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023744 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036059 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025330 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027629 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1406 % Double Excitation Contribution (+/-): 0.0000 % / 0.8594 % ||T1||/||T2|| : 10.7406 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 | | -0.601752 | | 3 1 | 2 1 | 2 | | 0.777470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030354 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042674 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028168 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.029907 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021631 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026175 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035672 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023954 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4452 % Double Excitation Contribution (+/-): 0.0000 % / 0.5548 % ||T1||/||T2|| : 13.3878 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 | | 0.229052 | | 3 1 | 3 1 | 3 | | -0.967926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.016623 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016630 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031184 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036821 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030135 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025630 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.022235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014897 ******************************************************************************* -------------------------- 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 0.4375086664 11.9052164168 2 0.7265994693 19.7717773262 3 0.8605966789 23.4180268792 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.366889281821995 @@ 4 2 -7.077798478916948 @@ 4 3 -6.943801269336462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5812 % Double Excitation Contribution : 4.4188 % ||T1||/||T2|| : 4.6509 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 | | 0.977656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047070 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046197 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.046197 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.061379 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.076989 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.091479 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.091026 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.066341 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.055597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.977656 Printed all double excitations greater than 0.042042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1911 % Double Excitation Contribution : 99.8089 % ||T1||/||T2|| : 0.0438 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 | | 0.043711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008742 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4180 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 | 0.707111 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 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 0.4340073271 11.8099401266 2 0.7259916876 19.7552387435 3 0.8605993129 23.4180985548 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.370390621167198 @@ 4 2 -7.078406260665564 @@ 4 3 -6.943798635306698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4500 % Double Excitation Contribution (+/-): 0.0000 % / 0.5500 % ||T1||/||T2|| : 13.4468 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 | | 0.997246 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029353 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.040456 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.033263 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.030220 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.027002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7552 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 : 23.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0025 % Double Excitation Contribution (+/-): 0.0000 % / 99.9975 % ||T1||/||T2|| : 0.0050 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 | | 0.005016 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999987 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001003 Printed all double excitations greater than 0.199997 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 : -7.8043979482296617 Iter. 1: Coupled cluster CCSD energy : -7.8112710298437324 Iter. 2: Coupled cluster CCSD energy : -7.8144372396046897 Iter. 3: Coupled cluster CCSD energy : -7.8145671262597372 Iter. 4: Coupled cluster CCSD energy : -7.8146244926998127 Iter. 5: Coupled cluster CCSD energy : -7.8146228938230777 Iter. 6: Coupled cluster CCSD energy : -7.8146238297884238 Iter. 7: Coupled cluster CCSD energy : -7.8146265931712957 Iter. 8: Coupled cluster CCSD energy : -7.8146268938307415 Iter. 9: Coupled cluster CCSD energy : -7.8146267613643925 Iter. 10: Coupled cluster CCSD energy : -7.8146266777600433 Iter. 11: Coupled cluster CCSD energy : -7.8146266675771425 Iter. 12: Coupled cluster CCSD energy : -7.8146266725261881 CCSD energy converged to within 0.10D-07 is -7.814626672526 Final 2-norm of the CC vector function: 1.63788807D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8043979482 Total CCSD energy: -7.8146266725 +--------------------------------------------+ ! 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 0.1290254859 3.5109620706 2 0.2389168825 6.5012590842 3 0.2691330106 7.3234817544 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.685601186592147 @@ 1 2 -7.575709790016830 @@ 1 3 -7.545493661948223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3936 % Double Excitation Contribution : 8.6064 % ||T1||/||T2|| : 3.2587 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 | | 0.882330 | | 1 1 | 3 1 | 3 | | -0.322277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8608 % Double Excitation Contribution : 8.1392 % ||T1||/||T2|| : 3.3595 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 | | 0.932477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6928 % Double Excitation Contribution : 8.3072 % ||T1||/||T2|| : 3.3223 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 | | 0.344756 | | 1 1 | 3 1 | 3 | | 0.877788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103112 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.064725 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.144869 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113909 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104425 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191513 Printed all double excitations greater than 0.057645 -------------------------- 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 0.1156476594 3.1469328920 2 0.2148378569 5.8460354681 3 0.2681181728 7.2958666137 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.698979013159529 @@ 1 2 -7.599788815582123 @@ 1 3 -7.546508499727230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7928 % Double Excitation Contribution (+/-): 0.0000 % / 1.2072 % ||T1||/||T2|| : 9.0463 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 | | 0.876847 | | 1 1 | 2 1 | 2 | | -0.325143 | | 1 1 | 3 1 | 3 | | -0.297356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2534 % Double Excitation Contribution (+/-): 0.0000 % / 1.7466 % ||T1||/||T2|| : 7.5002 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 | | 0.248949 | | 1 1 | 2 1 | 2 | | 0.909056 | | 1 1 | 3 1 | 3 | | -0.253126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7670 % Double Excitation Contribution (+/-): 0.0000 % / 2.2330 % ||T1||/||T2|| : 6.6169 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 | | 0.365593 | | 1 1 | 3 1 | 3 | | 0.900835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044881 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056741 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.030500 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056335 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054360 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.051676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029886 ******************************************************************************* -------------------------- 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 0.1722727237 4.6877792726 2 0.2770543652 7.5390327787 3 0.4440328274 12.0827478669 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.642353948859728 @@ 2 2 -7.537572307318461 @@ 2 3 -7.370593845173457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 2 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 2 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8648 % Double Excitation Contribution : 9.1352 % ||T1||/||T2|| : 3.1538 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 | | -0.951812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190646 Printed all double excitations greater than 0.060449 ******************************************************************************* -------------------------- 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 0.1501006693 4.0844469832 2 0.2620303585 7.1302087603 3 0.4061086728 11.0507791260 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.664526003199977 @@ 2 2 -7.552596314009225 @@ 2 3 -7.408517999748268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 2 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 2 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0585 % Double Excitation Contribution (+/-): 0.0000 % / 1.9415 % ||T1||/||T2|| : 7.1069 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 | | 0.205688 | | 2 1 | 3 1 | 3 | | -0.966264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027867 ******************************************************************************* -------------------------- 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 0.1722727237 4.6877792726 2 0.2770543652 7.5390327787 3 0.4440328274 12.0827478669 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.642353948859728 @@ 3 2 -7.537572307318463 @@ 3 3 -7.370593845173455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 3 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 3 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8648 % Double Excitation Contribution : 9.1352 % ||T1||/||T2|| : 3.1538 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 | | -0.951812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190646 Printed all double excitations greater than 0.060449 ******************************************************************************* -------------------------- 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 0.1501006693 4.0844469832 2 0.2620303585 7.1302087603 3 0.4061086728 11.0507791260 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.664526003199978 @@ 3 2 -7.552596314009225 @@ 3 3 -7.408517999748268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 3 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 3 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0585 % Double Excitation Contribution (+/-): 0.0000 % / 1.9415 % ||T1||/||T2|| : 7.1069 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 | | 0.205688 | | 3 1 | 3 1 | 3 | | -0.966264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027867 ******************************************************************************* -------------------------- 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 0.4225451453 11.4980382940 2 0.5715859057 15.5536436881 3 0.6810380775 18.5319887877 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.392081527255551 @@ 4 2 -7.243040766857908 @@ 4 3 -7.133588595053676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2031 % Double Excitation Contribution : 12.7969 % ||T1||/||T2|| : 2.6104 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 | | 0.933826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.933826 Printed all double excitations greater than 0.071545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6782 % Double Excitation Contribution : 97.3218 % ||T1||/||T2|| : 0.1659 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 | | -0.163653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.163653 Printed all double excitations greater than 0.197304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5320 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 | -0.652094 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.255259 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.652094 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.255258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 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 0.4252019859 11.5703346040 2 0.5494448415 14.9511546848 3 0.6859817752 18.6665136448 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.389424686669583 @@ 4 2 -7.265181831005465 @@ 4 3 -7.128644897370791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.0000 % / 2.0935 % ||T1||/||T2|| : 6.8387 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 | | 0.989477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9512 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 | -0.423470 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2716 % Double Excitation Contribution (+/-): 0.0000 % / 99.7284 % ||T1||/||T2|| : 0.0522 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 | | 0.052114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.650217 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.251994 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.650224 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.251980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.010423 Printed all double excitations greater than 0.199728 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 : -7.8146266725261881 Iter. 1: Coupled cluster CC3 energy : -7.8146266726110287 CC3 energy converged to within 0.10D-07 is -7.814626672611 Final 2-norm of the CC vector function: 3.33626859D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8146266725 Total CC3 energy: -7.8146266726 +--------------------------------------------+ ! 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= 0.269133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290254856 3.5109620610 2 0.2389168804 6.5012590270 3 0.2691330100 7.3234817391 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.685601187029900 @@ 1 2 -7.575709792203992 @@ 1 3 -7.545493662597067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3936 % Double Excitation Contribution : 8.6064 % ||T1||/||T2|| : 3.2587 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 | | 0.882330 | | 1 1 | 3 1 | 3 | | -0.322277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8608 % Double Excitation Contribution : 8.1392 % ||T1||/||T2|| : 3.3595 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 | | 0.932477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6928 % Double Excitation Contribution : 8.3072 % ||T1||/||T2|| : 3.3223 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 | | 0.344756 | | 1 1 | 3 1 | 3 | | 0.877788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103112 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.064725 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.144869 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113909 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104425 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191513 Printed all double excitations greater than 0.057645 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= 0.269133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129025 3.510962 2 0.238917 6.501259 3 0.269133 7.323482 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 -7.545493662597067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3936 % Double Excitation Contribution : 8.6064 % ||T1||/||T2|| : 3.2587 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 | | 0.882330 | | 1 1 | 3 1 | 3 | | -0.322277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8608 % Double Excitation Contribution : 8.1392 % ||T1||/||T2|| : 3.3595 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 | | 0.932477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6928 % Double Excitation Contribution : 8.3072 % ||T1||/||T2|| : 3.3223 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 | | 0.344756 | | 1 1 | 3 1 | 3 | | 0.877788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103112 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.064725 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.144869 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113909 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104425 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191513 Printed all double excitations greater than 0.057645 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= 0.238917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129025 3.510962 2 0.238917 6.501259 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 -7.575709792203992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3936 % Double Excitation Contribution : 8.6064 % ||T1||/||T2|| : 3.2587 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 | | 0.882330 | | 1 1 | 3 1 | 3 | | -0.322277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8608 % Double Excitation Contribution : 8.1392 % ||T1||/||T2|| : 3.3595 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 | | 0.932477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057059 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129025 3.510962 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 -7.685601187029900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3936 % Double Excitation Contribution : 8.6064 % ||T1||/||T2|| : 3.2587 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 | | 0.882330 | | 1 1 | 3 1 | 3 | | -0.322277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 -------------------------- 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= 0.268118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1156476583 3.1469328617 2 0.2148378569 5.8460354658 3 0.2681181716 7.2958665806 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.698979014358238 @@ 1 2 -7.599788815752905 @@ 1 3 -7.546508501028037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7928 % Double Excitation Contribution (+/-): 0.0000 % / 1.2072 % ||T1||/||T2|| : 9.0463 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 | | 0.876847 | | 1 1 | 2 1 | 2 | | -0.325143 | | 1 1 | 3 1 | 3 | | -0.297356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2534 % Double Excitation Contribution (+/-): 0.0000 % / 1.7466 % ||T1||/||T2|| : 7.5002 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 | | 0.248949 | | 1 1 | 2 1 | 2 | | 0.909056 | | 1 1 | 3 1 | 3 | | -0.253126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7670 % Double Excitation Contribution (+/-): 0.0000 % / 2.2330 % ||T1||/||T2|| : 6.6169 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 | | 0.365593 | | 1 1 | 3 1 | 3 | | 0.900835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044881 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056741 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.030500 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056335 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054360 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.051676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029886 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= 0.268118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115648 3.146933 2 0.214838 5.846035 3 0.268118 7.295867 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 -7.546508501028036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7928 % Double Excitation Contribution (+/-): 0.0000 % / 1.2072 % ||T1||/||T2|| : 9.0463 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 | | 0.876847 | | 1 1 | 2 1 | 2 | | -0.325143 | | 1 1 | 3 1 | 3 | | -0.297356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2534 % Double Excitation Contribution (+/-): 0.0000 % / 1.7466 % ||T1||/||T2|| : 7.5002 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 | | 0.248949 | | 1 1 | 2 1 | 2 | | 0.909056 | | 1 1 | 3 1 | 3 | | -0.253126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7670 % Double Excitation Contribution (+/-): 0.0000 % / 2.2330 % ||T1||/||T2|| : 6.6169 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 | | 0.365593 | | 1 1 | 3 1 | 3 | | 0.900835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044881 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056741 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.030500 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056335 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054360 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.051676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029886 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= 0.214838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115648 3.146933 2 0.214838 5.846035 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 -7.599788815752905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7928 % Double Excitation Contribution (+/-): 0.0000 % / 1.2072 % ||T1||/||T2|| : 9.0463 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 | | 0.876847 | | 1 1 | 2 1 | 2 | | -0.325143 | | 1 1 | 3 1 | 3 | | -0.297356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2534 % Double Excitation Contribution (+/-): 0.0000 % / 1.7466 % ||T1||/||T2|| : 7.5002 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 | | 0.248949 | | 1 1 | 2 1 | 2 | | 0.909056 | | 1 1 | 3 1 | 3 | | -0.253126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115648 3.146933 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 -7.698979014358238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7928 % Double Excitation Contribution (+/-): 0.0000 % / 1.2072 % ||T1||/||T2|| : 9.0463 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 | | 0.876847 | | 1 1 | 2 1 | 2 | | -0.325143 | | 1 1 | 3 1 | 3 | | -0.297356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021975 ******************************************************************************* -------------------------- 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= 0.444033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1722727231 4.6877792559 2 0.2770543646 7.5390327634 3 0.4440328267 12.0827478497 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.642353949558598 @@ 2 2 -7.537572307967624 @@ 2 3 -7.370593845892679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 2 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 2 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8648 % Double Excitation Contribution : 9.1352 % ||T1||/||T2|| : 3.1538 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 | | -0.951812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190646 Printed all double excitations greater than 0.060449 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= 0.444033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172273 4.687779 2 0.277054 7.539033 3 0.444033 12.082748 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 -7.370593845892680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 2 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 2 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8648 % Double Excitation Contribution : 9.1352 % ||T1||/||T2|| : 3.1538 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 | | -0.951812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190646 Printed all double excitations greater than 0.060449 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= 0.277054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172273 4.687779 2 0.277054 7.539033 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 -7.537572307967624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 2 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 2 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172273 4.687779 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 -7.642353949558598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 2 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 ******************************************************************************* -------------------------- 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= 0.406109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1501006684 4.0844469580 2 0.2620303573 7.1302087275 3 0.4061086718 11.0507790995 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.664526004212956 @@ 2 2 -7.552596315299921 @@ 2 3 -7.408518000806517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 2 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 2 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0585 % Double Excitation Contribution (+/-): 0.0000 % / 1.9415 % ||T1||/||T2|| : 7.1069 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 | | 0.205688 | | 2 1 | 3 1 | 3 | | -0.966264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027867 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= 0.406109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150101 4.084447 2 0.262030 7.130209 3 0.406109 11.050779 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 -7.408518000806517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 2 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 2 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0585 % Double Excitation Contribution (+/-): 0.0000 % / 1.9415 % ||T1||/||T2|| : 7.1069 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 | | 0.205688 | | 2 1 | 3 1 | 3 | | -0.966264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027867 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= 0.262030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150101 4.084447 2 0.262030 7.130209 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 -7.552596315299921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 2 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 2 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150101 4.084447 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 -7.664526004212956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 2 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 ******************************************************************************* -------------------------- 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= 0.444033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1722727231 4.6877792559 2 0.2770543646 7.5390327634 3 0.4440328267 12.0827478497 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.642353949558598 @@ 3 2 -7.537572307967623 @@ 3 3 -7.370593845892679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 3 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 3 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8648 % Double Excitation Contribution : 9.1352 % ||T1||/||T2|| : 3.1538 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 | | -0.951812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190646 Printed all double excitations greater than 0.060449 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= 0.444033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172273 4.687779 2 0.277054 7.539033 3 0.444033 12.082748 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 -7.370593845892679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 3 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 3 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8648 % Double Excitation Contribution : 9.1352 % ||T1||/||T2|| : 3.1538 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 | | -0.951812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190646 Printed all double excitations greater than 0.060449 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= 0.277054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172273 4.687779 2 0.277054 7.539033 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 -7.537572307967623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 3 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2657 % Double Excitation Contribution : 8.7343 % ||T1||/||T2|| : 3.2325 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 | | -0.417927 | | 3 1 | 2 1 | 2 | | 0.858966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059108 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172273 4.687779 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 -7.642353949558598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2315 % Double Excitation Contribution : 9.7685 % ||T1||/||T2|| : 3.0392 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 | | 0.853515 | | 3 1 | 2 1 | 2 | | 0.414927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 ******************************************************************************* -------------------------- 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= 0.406109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1501006684 4.0844469580 2 0.2620303573 7.1302087275 3 0.4061086718 11.0507790995 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.664526004212956 @@ 3 2 -7.552596315299920 @@ 3 3 -7.408518000806517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 3 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 3 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0585 % Double Excitation Contribution (+/-): 0.0000 % / 1.9415 % ||T1||/||T2|| : 7.1069 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 | | 0.205688 | | 3 1 | 3 1 | 3 | | -0.966264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027867 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= 0.406109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150101 4.084447 2 0.262030 7.130209 3 0.406109 11.050779 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 -7.408518000806517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 3 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 3 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0585 % Double Excitation Contribution (+/-): 0.0000 % / 1.9415 % ||T1||/||T2|| : 7.1069 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 | | 0.205688 | | 3 1 | 3 1 | 3 | | -0.966264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027867 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= 0.262030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150101 4.084447 2 0.262030 7.130209 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 -7.552596315299921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 3 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution (+/-): 0.0000 % / 2.1153 % ||T1||/||T2|| : 6.8026 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 | | -0.574519 | | 3 1 | 2 1 | 2 | | 0.791058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150101 4.084447 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 -7.664526004212956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.0000 % / 1.6064 % ||T1||/||T2|| : 7.8262 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 | | 0.794910 | | 3 1 | 2 1 | 2 | | 0.566352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 ******************************************************************************* -------------------------- 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= 0.681038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4225451447 11.4980382797 2 0.5715859057 15.5536436884 3 0.6810380776 18.5319887900 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.392081527865695 @@ 4 2 -7.243040766934510 @@ 4 3 -7.133588595053676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2031 % Double Excitation Contribution : 12.7969 % ||T1||/||T2|| : 2.6104 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 | | 0.933826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.933826 Printed all double excitations greater than 0.071545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6782 % Double Excitation Contribution : 97.3218 % ||T1||/||T2|| : 0.1659 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 | | -0.163653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.032731 Printed all double excitations greater than 0.197304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5320 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 | -0.652094 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.255259 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.652094 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.255258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 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= 0.681038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422545 11.498038 2 0.571586 15.553644 3 0.681038 18.531989 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 -7.133588595053676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2031 % Double Excitation Contribution : 12.7969 % ||T1||/||T2|| : 2.6104 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 | | 0.933826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.933826 Printed all double excitations greater than 0.071545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6782 % Double Excitation Contribution : 97.3218 % ||T1||/||T2|| : 0.1659 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 | | -0.163653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.163653 Printed all double excitations greater than 0.197304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5320 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 | -0.652094 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.255259 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.652094 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.255258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 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= 0.571586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422545 11.498038 2 0.571586 15.553644 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 -7.243040766934509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2031 % Double Excitation Contribution : 12.7969 % ||T1||/||T2|| : 2.6104 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 | | 0.933826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.933826 Printed all double excitations greater than 0.071545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6782 % Double Excitation Contribution : 97.3218 % ||T1||/||T2|| : 0.1659 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 | | -0.163653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.163653 Printed all double excitations greater than 0.197304 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422545 11.498038 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 -7.392081527865696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2031 % Double Excitation Contribution : 12.7969 % ||T1||/||T2|| : 2.6104 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 | | 0.933826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.933826 Printed all double excitations greater than 0.071545 ******************************************************************************* -------------------------- 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= 0.685982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4252019848 11.5703345751 2 0.5494448416 14.9511546871 3 0.6859817752 18.6665136472 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.389424687815348 @@ 4 2 -7.265181831005468 @@ 4 3 -7.128644897368268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.0000 % / 2.0935 % ||T1||/||T2|| : 6.8387 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 | | 0.989477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9512 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 | -0.423470 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2716 % Double Excitation Contribution (+/-): 0.0000 % / 99.7284 % ||T1||/||T2|| : 0.0522 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 | | 0.052114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.650217 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.251994 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.650224 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.251980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.052114 Printed all double excitations greater than 0.199728 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= 0.685982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425202 11.570335 2 0.549445 14.951155 3 0.685982 18.666514 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 -7.128644897368268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.0000 % / 2.0935 % ||T1||/||T2|| : 6.8387 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 | | 0.989477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9512 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 | -0.423470 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2716 % Double Excitation Contribution (+/-): 0.0000 % / 99.7284 % ||T1||/||T2|| : 0.0522 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 | | 0.052114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.650217 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.251994 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.650224 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.251980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.010423 Printed all double excitations greater than 0.199728 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= 0.549445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425202 11.570335 2 0.549445 14.951155 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 -7.265181831005468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.0000 % / 2.0935 % ||T1||/||T2|| : 6.8387 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 | | 0.989477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9512 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 | -0.423470 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 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= 0.425202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425202 11.570335 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 -7.389424687815348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.0000 % / 2.0935 % ||T1||/||T2|| : 6.8387 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 | | 0.989477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7792985990 Total MP2 energy: -7.8043339033 Total CC2 energy: -7.8043979482 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1376840 | 3.74657 | 30218.142 | 96.84 | | ^1A1 | 2 | 0.2493200 | 6.78434 | 54719.416 | 96.90 | | ^1A1 | 3 | 0.2756497 | 7.50081 | 60498.111 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1172153 | 3.18959 | 25725.788 | 99.54 | | ^3A1 | 2 | 0.2192383 | 5.96578 | 48117.246 | 99.33 | | ^3A1 | 3 | 0.2749030 | 7.48049 | 60334.243 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1819471 | 4.95103 | 39932.773 | 95.83 | | ^1B1 | 2 | 0.2846515 | 7.74576 | 62473.772 | 96.40 | | ^1B1 | 3 | 0.4554258 | 12.39277 | 99954.417 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1537946 | 4.18496 | 33754.011 | 99.53 | | ^3B1 | 2 | 0.2679295 | 7.29073 | 58803.734 | 99.14 | | ^3B1 | 3 | 0.4126356 | 11.22839 | 90563.051 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1819471 | 4.95103 | 39932.773 | 95.83 | | ^1B2 | 2 | 0.2846515 | 7.74576 | 62473.772 | 96.40 | | ^1B2 | 3 | 0.4554258 | 12.39277 | 99954.417 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1537946 | 4.18496 | 33754.011 | 99.53 | | ^3B2 | 2 | 0.2679295 | 7.29073 | 58803.734 | 99.14 | | ^3B2 | 3 | 0.4126356 | 11.22839 | 90563.051 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4375087 | 11.90522 | 96022.052 | 95.58 | | ^1A2 | 2 | 0.7265995 | 19.77178 | 159470.149 | 0.19 | | ^1A2 | 3 | 0.8605967 | 23.41803 | 188879.137 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4340073 | 11.80994 | 95253.597 | 99.45 | | ^3A2 | 2 | 0.7259917 | 19.75524 | 159336.757 | 0.00 | | ^3A2 | 3 | 0.8605993 | 23.41810 | 188879.715 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6667139610 2 ^1A1 -7.5550779407 3 ^1A1 -7.5287482713 1 ^3A1 -7.6871826324 2 ^3A1 -7.5851596425 3 ^3A1 -7.5294949059 1 ^1B1 -7.6224508459 2 ^1B1 -7.5197464947 3 ^1B1 -7.3489721114 1 ^3B1 -7.6506033567 2 ^3B1 -7.5364684206 3 ^3B1 -7.3917623204 1 ^1B2 -7.6224508459 2 ^1B2 -7.5197464947 3 ^1B2 -7.3489721114 1 ^3B2 -7.6506033567 2 ^3B2 -7.5364684206 3 ^3B2 -7.3917623204 1 ^1A2 -7.3668892818 2 ^1A2 -7.0777984789 3 ^1A2 -6.9438012693 1 ^3A2 -7.3703906212 2 ^3A2 -7.0784062607 3 ^3A2 -6.9437986353 Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8043979482 Total CCSD energy: -7.8146266725 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1290255 | 3.51096 | 28317.821 | 91.39 | | ^1A1 | 2 | 0.2389169 | 6.50126 | 52436.194 | 91.86 | | ^1A1 | 3 | 0.2691330 | 7.32348 | 59067.868 | 91.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1156477 | 3.14693 | 25381.727 | 98.79 | | ^3A1 | 2 | 0.2148379 | 5.84604 | 47151.459 | 98.25 | | ^3A1 | 3 | 0.2681182 | 7.29587 | 58845.137 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 | | ^1B1 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 | | ^1B1 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 | | ^3B1 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 | | ^3B1 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 | | ^1B2 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 | | ^1B2 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 | | ^3B2 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 | | ^3B2 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4225451 | 11.49804 | 92737.939 | 87.20 | | ^1A2 | 2 | 0.5715859 | 15.55364 | 125448.605 | 2.68 | | ^1A2 | 3 | 0.6810381 | 18.53199 | 149470.580 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4252020 | 11.57033 | 93321.048 | 97.91 | | ^3A2 | 2 | 0.5494448 | 14.95115 | 120589.203 | 0.00 | | ^3A2 | 3 | 0.6859818 | 18.66651 | 150555.596 | 0.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6856011866 2 ^1A1 -7.5757097900 3 ^1A1 -7.5454936619 1 ^3A1 -7.6989790132 2 ^3A1 -7.5997888156 3 ^3A1 -7.5465084997 1 ^1B1 -7.6423539489 2 ^1B1 -7.5375723073 3 ^1B1 -7.3705938452 1 ^3B1 -7.6645260032 2 ^3B1 -7.5525963140 3 ^3B1 -7.4085179997 1 ^1B2 -7.6423539489 2 ^1B2 -7.5375723073 3 ^1B2 -7.3705938452 1 ^3B2 -7.6645260032 2 ^3B2 -7.5525963140 3 ^3B2 -7.4085179997 1 ^1A2 -7.3920815273 2 ^1A2 -7.2430407669 3 ^1A2 -7.1335885951 1 ^3A2 -7.3894246867 2 ^3A2 -7.2651818310 3 ^3A2 -7.1286448974 Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8146266725 Total CC3 energy: -7.8146266726 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1290255 | 3.51096 | 28317.821 | 91.39 | | ^1A1 | 2 | 0.2389169 | 6.50126 | 52436.194 | 91.86 | | ^1A1 | 3 | 0.2691330 | 7.32348 | 59067.868 | 91.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1156477 | 3.14693 | 25381.727 | 98.79 | | ^3A1 | 2 | 0.2148379 | 5.84604 | 47151.459 | 98.25 | | ^3A1 | 3 | 0.2681182 | 7.29587 | 58845.136 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 | | ^1B1 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 | | ^1B1 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 | | ^3B1 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 | | ^3B1 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 | | ^1B2 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 | | ^1B2 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 | | ^3B2 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 | | ^3B2 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4225451 | 11.49804 | 92737.939 | 87.20 | | ^1A2 | 2 | 0.5715859 | 15.55364 | 125448.605 | 2.68 | | ^1A2 | 3 | 0.6810381 | 18.53199 | 149470.580 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4252020 | 11.57033 | 93321.048 | 97.91 | | ^3A2 | 2 | 0.5494448 | 14.95115 | 120589.203 | 0.00 | | ^3A2 | 3 | 0.6859818 | 18.66651 | 150555.596 | 0.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6856011870 2 ^1A1 -7.5757097922 3 ^1A1 -7.5454936626 1 ^3A1 -7.6989790144 2 ^3A1 -7.5997888158 3 ^3A1 -7.5465085010 1 ^1B1 -7.6423539496 2 ^1B1 -7.5375723080 3 ^1B1 -7.3705938459 1 ^3B1 -7.6645260042 2 ^3B1 -7.5525963153 3 ^3B1 -7.4085180008 1 ^1B2 -7.6423539496 2 ^1B2 -7.5375723080 3 ^1B2 -7.3705938459 1 ^3B2 -7.6645260042 2 ^3B2 -7.5525963153 3 ^3B2 -7.4085180008 1 ^1A2 -7.3920815279 2 ^1A2 -7.2430407669 3 ^1A2 -7.1335885951 1 ^3A2 -7.3894246878 2 ^3A2 -7.2651818310 3 ^3A2 -7.1286448974 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 118.435 16.266 Date and time (Linux) : Wed Oct 9 17:21:34 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 59 seconds Total wall time used in DALTON: 16.31 seconds Date and time (Linux) : Wed Oct 9 17:21:34 2019 Host name : nazare078.cluster