************************************************************************ *************** 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 17:21:24 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.25120796 Isotope 1 1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.987087 0.000000 1.000000 0.000000 IC 0.987087 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 511990.19 MHz ( 17.078155 cm-1) @ Nuclear repulsion energy : 1.500000000000 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 0.99516814 2.52946495 8.43738688 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: 0.02 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.513478 -0.562599 -0.161722 -0.066201 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 17:21:24 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -7.88061827570 4.77D-01 -7.88D+00 2 0 0 0 Virial theorem: -V/T = 1.923968 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.90385593199 1.31D-01 -2.32D-02 2 0 0 0 Virial theorem: -V/T = 1.947266 @ MULPOP Li -0.02; H 0.02; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.90656551628 3.03D-02 -2.71D-03 2 0 0 0 Virial theorem: -V/T = 1.952575 @ MULPOP Li -0.18; H 0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.90694313416 7.89D-03 -3.78D-04 2 0 0 0 Virial theorem: -V/T = 1.953336 @ MULPOP Li -0.20; H 0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.90698057860 1.83D-03 -3.74D-05 2 0 0 0 Virial theorem: -V/T = 1.953495 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 6 -7.90698279071 1.77D-04 -2.21D-06 2 0 0 0 Virial theorem: -V/T = 1.953534 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 7 -7.90698280593 2.00D-05 -1.52D-08 2 0 0 0 Virial theorem: -V/T = 1.953543 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 8 -7.90698280604 2.45D-06 -1.11D-10 2 0 0 0 Virial theorem: -V/T = 1.953543 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 9 -7.90698280604 3.83D-07 -1.88D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.906982806045 3.83D-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 -2.43500521 -0.32188980 0.00786111 0.09448412 0.14880930 0.33257321 0.37646623 0.68131500 0.92597444 1.36447025 2.31700192 2 B1 0.04608154 0.18477533 0.37038462 1.80536677 3 B2 0.04608154 0.18477533 0.37038462 1.80536677 4 A2 0.37646623 E(LUMO) : 0.00786111 au (symmetry 1) - E(HOMO) : -0.32188980 au (symmetry 1) ------------------------------------------ gap : 0.32975091 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.016 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.906982806045 @ Nuclear repulsion: 1.500000000000 @ Electronic energy: -9.406982806045 @ Final gradient norm: 0.000000382917 Date and time (Linux) : Wed Oct 9 17:21:24 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9881 -0.0310 -0.0523 0.0374 -0.1143 -0.0794 0.0000 2 Li :s -0.0189 0.5016 0.0466 0.1044 -0.6427 -0.2145 0.0000 3 Li :s -0.0003 0.0302 0.8830 -0.7768 1.4523 0.3361 -0.0000 4 Li :pz -0.0175 0.4352 -0.1109 0.4341 1.0186 -0.2885 0.0000 5 Li :pz 0.0043 -0.0503 -0.5150 -1.0584 -0.4171 0.1901 0.0000 6 Li :dxx 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 -0.5000 7 Li :dyy 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 0.5000 8 Li :dzz -0.0023 0.0371 0.0186 0.0351 -0.1252 0.4687 0.0000 9 H :s 0.0281 0.7975 -0.1422 0.1655 -0.0520 0.1787 -0.0000 10 H :s 0.0049 -0.4033 -0.1377 0.1964 -0.5371 -0.1512 -0.0000 11 H :pz -0.0017 -0.0291 0.0153 -0.0115 0.0543 -0.0160 -0.0000 Orbital 8 9 10 11 1 Li :s 0.4450 0.2349 -2.8092 3.8581 2 Li :s 2.4424 1.5020 -7.0445 8.8643 3 Li :s 0.5632 0.0972 0.8015 -0.7882 4 Li :pz -0.5726 0.0037 -3.4255 3.7856 5 Li :pz 0.2190 -0.2933 0.4155 -0.4889 6 Li :dxx -0.7478 -0.6415 0.9897 -1.2580 7 Li :dyy -0.7478 -0.6415 0.9897 -1.2580 8 Li :dzz -1.0444 -0.5277 -0.2661 -0.2050 9 H :s 0.9133 -2.3073 0.6921 -0.2174 10 H :s -0.4464 2.9205 5.0236 -6.1900 11 H :pz 0.0099 0.1677 0.5263 1.0680 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0527 -1.2746 0.1323 -0.3722 2 Li :px 0.9639 0.8476 -0.0382 0.1491 3 Li :dxz -0.0517 0.0969 1.0006 -0.3450 4 H :px 0.0122 -0.0035 -0.0199 1.1047 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0527 -1.2746 0.1323 -0.3722 2 Li :py 0.9639 0.8476 -0.0382 0.1491 3 Li :dyz -0.0517 0.0969 1.0006 -0.3450 4 H :py 0.0122 -0.0035 -0.0199 1.1047 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:24 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4350 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 : -7.9313332668544172 Iter. 1: Coupled cluster CC2 energy : -7.9313324119516988 Iter. 2: Coupled cluster CC2 energy : -7.9313919385436984 Iter. 3: Coupled cluster CC2 energy : -7.9313987078233446 Iter. 4: Coupled cluster CC2 energy : -7.9313973872171344 Iter. 5: Coupled cluster CC2 energy : -7.9313975584687046 Iter. 6: Coupled cluster CC2 energy : -7.9313975734858992 Iter. 7: Coupled cluster CC2 energy : -7.9313975751054953 CC2 energy converged to within 0.10D-07 is -7.931397575105 Final 2-norm of the CC vector function: 9.65945758D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9069828060 Total MP2 energy: -7.9313332669 Total CC2 energy: -7.9313975751 +--------------------------------------------+ ! 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 0.1508123930 4.1038139693 2 0.2564352543 6.9779582301 3 0.2877618930 7.8303994309 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.780585182115614 @@ 1 2 -7.674962320793807 @@ 1 3 -7.643635682124683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6079 % Double Excitation Contribution : 3.3921 % ||T1||/||T2|| : 5.3367 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 | | 0.920352 | | 1 1 | 3 1 | 3 | | -0.308189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079823 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107645 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077064 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.049544 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.054948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0424 % Double Excitation Contribution : 2.9576 % ||T1||/||T2|| : 5.7281 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 | | 0.966799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050528 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115842 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.054170 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.059621 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.055805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1987 % Double Excitation Contribution : 3.8013 % ||T1||/||T2|| : 5.0306 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 | | 0.322585 | | 1 1 | 3 1 | 3 | | 0.914401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039449 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044386 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086978 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102336 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078490 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.049256 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038994 -------------------------- 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 0.1314288555 3.5763610819 2 0.2262921915 6.1577237670 3 0.2875212825 7.8238520868 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.799968719655473 @@ 1 2 -7.705105383593120 @@ 1 3 -7.643876292598171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5192 % Double Excitation Contribution (+/-): 0.0000 % / 0.4808 % ||T1||/||T2|| : 14.3863 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 | | 0.877944 | | 1 1 | 2 1 | 2 | | -0.348116 | | 1 1 | 3 1 | 3 | | -0.270674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035608 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035120 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.024348 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.028579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3620 % Double Excitation Contribution (+/-): 0.0000 % / 0.6380 % ||T1||/||T2|| : 12.4799 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 | | 0.304722 | | 1 1 | 2 1 | 2 | | 0.903331 | | 1 1 | 3 1 | 3 | | -0.235460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052809 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.016884 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026285 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.032040 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.030688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0979 % Double Excitation Contribution (+/-): 0.0000 % / 0.9021 % ||T1||/||T2|| : 10.4812 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 | | 0.339947 | | 1 1 | 3 1 | 3 | | 0.922774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036981 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034540 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.048927 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.038712 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027192 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1905732160 5.1857610005 2 0.2948648188 8.0236798741 3 0.4618368215 12.5672191908 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.740824359111651 @@ 2 2 -7.636532756315243 @@ 2 3 -7.469560753653932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 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 | | 0.896658 | | 2 1 | 2 1 | 2 | | -0.389659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088150 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112982 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081986 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059424 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.060336 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3580 % Double Excitation Contribution : 3.6420 % ||T1||/||T2|| : 5.1436 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 | | 0.387976 | | 2 1 | 2 1 | 2 | | 0.901324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040827 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070475 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071390 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.081500 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.085123 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.040305 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.061673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0587 % Double Excitation Contribution : 2.9413 % ||T1||/||T2|| : 5.7444 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 | | 0.984127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.036661 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.036787 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053259 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084529 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.067221 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.066506 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034301 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662884785 4.5249396771 2 0.2787168755 7.5842719855 3 0.4175684331 11.3626150674 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.765109096644411 @@ 2 2 -7.652680699589460 @@ 2 3 -7.513829141993614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0000 % / 0.5064 % ||T1||/||T2|| : 14.0173 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 | | 0.813605 | | 2 1 | 2 1 | 2 | | -0.542614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025680 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039482 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027091 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.024008 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1712 % Double Excitation Contribution (+/-): 0.0000 % / 0.8288 % ||T1||/||T2|| : 10.9387 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 | | 0.564320 | | 2 1 | 2 1 | 2 | | 0.801179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028710 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041768 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026927 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.023715 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022154 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027270 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037973 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025431 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.020158 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.021729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4279 % Double Excitation Contribution (+/-): 0.0000 % / 0.5721 % ||T1||/||T2|| : 13.1833 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 | | 0.247844 | | 2 1 | 3 1 | 3 | | 0.962736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018743 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017679 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031775 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037867 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030495 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.020148 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015127 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1905732160 5.1857610005 2 0.2948648188 8.0236798741 3 0.4618368215 12.5672191908 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.740824359111651 @@ 3 2 -7.636532756315244 @@ 3 3 -7.469560753653931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 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 | | 0.896658 | | 3 1 | 2 1 | 2 | | -0.389659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088150 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112982 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081986 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059424 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.060336 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3580 % Double Excitation Contribution : 3.6420 % ||T1||/||T2|| : 5.1436 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 | | 0.387976 | | 3 1 | 2 1 | 2 | | 0.901324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040827 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070475 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071390 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.081500 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.085123 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.040305 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.061673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0587 % Double Excitation Contribution : 2.9413 % ||T1||/||T2|| : 5.7444 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 | | 0.984127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.036661 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.036787 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053259 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084529 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.067221 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.066506 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034301 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662884785 4.5249396771 2 0.2787168755 7.5842719855 3 0.4175684331 11.3626150674 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.765109096644411 @@ 3 2 -7.652680699589461 @@ 3 3 -7.513829141993614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0000 % / 0.5064 % ||T1||/||T2|| : 14.0173 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 | | 0.813605 | | 3 1 | 2 1 | 2 | | -0.542614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025680 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039482 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027091 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.024008 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1712 % Double Excitation Contribution (+/-): 0.0000 % / 0.8288 % ||T1||/||T2|| : 10.9387 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 | | 0.564320 | | 3 1 | 2 1 | 2 | | 0.801179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028710 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041768 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026927 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.023715 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022154 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027270 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037973 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025431 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.020158 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.021729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4279 % Double Excitation Contribution (+/-): 0.0000 % / 0.5721 % ||T1||/||T2|| : 13.1833 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 | | 0.247844 | | 3 1 | 3 1 | 3 | | 0.962736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018743 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017679 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031775 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037867 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030495 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.020148 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015127 ******************************************************************************* -------------------------- 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 0.4470080279 12.1637071924 2 0.7365132661 20.0415454605 3 0.8746364610 23.8000687841 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.484389547194677 @@ 4 2 -7.194884308971277 @@ 4 3 -7.056761114111880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6366 % Double Excitation Contribution : 4.3634 % ||T1||/||T2|| : 4.6816 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 | | 0.977940 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045519 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043541 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043541 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.057395 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.078644 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.094417 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.093570 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.054782 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.061842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.977940 Printed all double excitations greater than 0.041778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1796 % Double Excitation Contribution : 99.8204 % ||T1||/||T2|| : 0.0424 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 | | 0.042384 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.042384 Printed all double excitations greater than 0.199820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8001 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 | -0.707101 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4441717029 12.0865268639 2 0.7359426688 20.0260187160 3 0.8746379964 23.8001105636 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.487225872165855 @@ 4 2 -7.195454906349099 @@ 4 3 -7.056759578746242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4309 % Double Excitation Contribution (+/-): 0.0000 % / 0.5691 % ||T1||/||T2|| : 13.2175 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 | | 0.997150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030644 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.042339 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.034655 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.024781 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.030331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0260 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 : 23.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0015 % Double Excitation Contribution (+/-): 0.0000 % / 99.9985 % ||T1||/||T2|| : 0.0038 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 | | -0.003812 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999992 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000762 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9313975751054953 Iter. 1: Coupled cluster CCSD energy : -7.9378017142292077 Iter. 2: Coupled cluster CCSD energy : -7.9405575041987708 Iter. 3: Coupled cluster CCSD energy : -7.9406580297576150 Iter. 4: Coupled cluster CCSD energy : -7.9407059043160304 Iter. 5: Coupled cluster CCSD energy : -7.9407030563572114 Iter. 6: Coupled cluster CCSD energy : -7.9407027541979698 Iter. 7: Coupled cluster CCSD energy : -7.9407047536887267 Iter. 8: Coupled cluster CCSD energy : -7.9407051387958862 Iter. 9: Coupled cluster CCSD energy : -7.9407050412044757 Iter. 10: Coupled cluster CCSD energy : -7.9407049862426469 Iter. 11: Coupled cluster CCSD energy : -7.9407049842681214 CCSD energy converged to within 0.10D-07 is -7.940704984268 Final 2-norm of the CC vector function: 2.58626480D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9313975751 Total CCSD energy: -7.9407049843 +--------------------------------------------+ ! 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 0.1419706625 3.8632182445 2 0.2466242095 6.7109861192 3 0.2813168236 7.6550201704 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.798734321742067 @@ 1 2 -7.694080774805897 @@ 1 3 -7.659388160717096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5934 % Double Excitation Contribution : 8.4066 % ||T1||/||T2|| : 3.3008 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 | | 0.893204 | | 1 1 | 3 1 | 3 | | -0.302597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5627 % Double Excitation Contribution : 7.4373 % ||T1||/||T2|| : 3.5279 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 | | 0.938394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192419 Printed all double excitations greater than 0.054543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0802 % Double Excitation Contribution : 7.9198 % ||T1||/||T2|| : 3.4098 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 | | 0.325469 | | 1 1 | 3 1 | 3 | | 0.888229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101313 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147160 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.117889 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.087230 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.112895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056284 -------------------------- 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 0.1290792430 3.5124248758 2 0.2223429180 6.0502585682 3 0.2806408369 7.6366256391 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.811625741233067 @@ 1 2 -7.718362066261760 @@ 1 3 -7.660064147322642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7913 % Double Excitation Contribution (+/-): 0.0000 % / 1.2087 % ||T1||/||T2|| : 9.0408 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 | | 0.885906 | | 1 1 | 2 1 | 2 | | -0.316560 | | 1 1 | 3 1 | 3 | | -0.278971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042778 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.0000 % / 1.5573 % ||T1||/||T2|| : 7.9507 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 | | 0.252397 | | 1 1 | 2 1 | 2 | | 0.916538 | | 1 1 | 3 1 | 3 | | -0.230700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8804 % Double Excitation Contribution (+/-): 0.0000 % / 2.1196 % ||T1||/||T2|| : 6.7955 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 | | 0.342187 | | 1 1 | 3 1 | 3 | | 0.913815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040835 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055072 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073427 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058653 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.045845 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029118 ******************************************************************************* -------------------------- 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 0.1814041482 4.9362579746 2 0.2871256239 7.8130856698 3 0.4514635948 12.2849493340 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.759300836043783 @@ 2 2 -7.653579360318890 @@ 2 3 -7.489241389500101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 2 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 2 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6563 % Double Excitation Contribution : 8.3437 % ||T1||/||T2|| : 3.3144 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057771 ******************************************************************************* -------------------------- 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 0.1618628351 4.4045117939 2 0.2729245742 7.4266554494 3 0.4112157346 11.1897493480 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.778842149215997 @@ 2 2 -7.667780410049700 @@ 2 3 -7.529489249646553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 2 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 2 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1970 % Double Excitation Contribution (+/-): 0.0000 % / 1.8030 % ||T1||/||T2|| : 7.3800 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 | | 0.222607 | | 2 1 | 3 1 | 3 | | 0.962871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 ******************************************************************************* -------------------------- 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 0.1814041482 4.9362579746 2 0.2871256239 7.8130856698 3 0.4514635948 12.2849493340 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.759300836043784 @@ 3 2 -7.653579360318892 @@ 3 3 -7.489241389500102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 3 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 3 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6563 % Double Excitation Contribution : 8.3437 % ||T1||/||T2|| : 3.3144 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057771 ******************************************************************************* -------------------------- 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 0.1618628351 4.4045117939 2 0.2729245742 7.4266554494 3 0.4112157346 11.1897493480 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.778842149215998 @@ 3 2 -7.667780410049701 @@ 3 3 -7.529489249646553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 3 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 3 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1970 % Double Excitation Contribution (+/-): 0.0000 % / 1.8030 % ||T1||/||T2|| : 7.3800 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 | | 0.222607 | | 3 1 | 3 1 | 3 | | 0.962871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 ******************************************************************************* -------------------------- 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 0.4339326004 11.8079067120 2 0.6055122287 16.4768258995 3 0.7098330327 19.3155393766 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.506772383820701 @@ 4 2 -7.335192755548675 @@ 4 3 -7.230871951610767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9792 % Double Excitation Contribution : 11.0208 % ||T1||/||T2|| : 2.8414 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 | | 0.943288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.943288 Printed all double excitations greater than 0.066395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5434 % Double Excitation Contribution : 98.4566 % ||T1||/||T2|| : 0.1252 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 | | -0.124235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.124235 Printed all double excitations greater than 0.198451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3155 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 | -0.641082 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.283871 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.641082 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.283870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 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 0.4352056398 11.8425478756 2 0.5856470093 15.9362657808 3 0.7148058843 19.4508575544 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.505499344442721 @@ 4 2 -7.355057974993464 @@ 4 3 -7.225899099924196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0143 % Double Excitation Contribution (+/-): 0.0000 % / 1.9857 % ||T1||/||T2|| : 7.0257 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 | | 0.990022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9363 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 | 0.460021 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2308 % Double Excitation Contribution (+/-): 0.0000 % / 99.7692 % ||T1||/||T2|| : 0.0481 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 | | -0.048039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.639388 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280498 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.639388 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.280504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.048039 Printed all double excitations greater than 0.199769 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 : -7.9407049842681214 Iter. 1: Coupled cluster CC3 energy : -7.9407049880332163 CC3 energy converged to within 0.10D-07 is -7.940704988033 Final 2-norm of the CC vector function: 1.09802459D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9407049843 Total CC3 energy: -7.9407049880 +--------------------------------------------+ ! 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= 0.281317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1419706659 3.8632183367 2 0.2466242068 6.7109860480 3 0.2813168260 7.6550202365 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.798734322120716 @@ 1 2 -7.694080781185179 @@ 1 3 -7.659388162053579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5934 % Double Excitation Contribution : 8.4066 % ||T1||/||T2|| : 3.3008 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 | | 0.893204 | | 1 1 | 3 1 | 3 | | -0.302597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5627 % Double Excitation Contribution : 7.4373 % ||T1||/||T2|| : 3.5279 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 | | 0.938394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192419 Printed all double excitations greater than 0.054543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0802 % Double Excitation Contribution : 7.9198 % ||T1||/||T2|| : 3.4098 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 | | 0.325469 | | 1 1 | 3 1 | 3 | | 0.888229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101313 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147160 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.117889 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.087230 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.112895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056284 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= 0.281317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141971 3.863218 2 0.246624 6.710986 3 0.281317 7.655020 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 -7.659388162053579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5934 % Double Excitation Contribution : 8.4066 % ||T1||/||T2|| : 3.3008 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 | | 0.893204 | | 1 1 | 3 1 | 3 | | -0.302597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5627 % Double Excitation Contribution : 7.4373 % ||T1||/||T2|| : 3.5279 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 | | 0.938394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192419 Printed all double excitations greater than 0.054543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0802 % Double Excitation Contribution : 7.9198 % ||T1||/||T2|| : 3.4098 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 | | 0.325469 | | 1 1 | 3 1 | 3 | | 0.888229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101313 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147160 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.117889 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.087230 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.112895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056284 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= 0.246624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141971 3.863218 2 0.246624 6.710986 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 -7.694080781185180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5934 % Double Excitation Contribution : 8.4066 % ||T1||/||T2|| : 3.3008 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 | | 0.893204 | | 1 1 | 3 1 | 3 | | -0.302597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5627 % Double Excitation Contribution : 7.4373 % ||T1||/||T2|| : 3.5279 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 | | 0.938394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192419 Printed all double excitations greater than 0.054543 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141971 3.863218 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 -7.798734322120716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5934 % Double Excitation Contribution : 8.4066 % ||T1||/||T2|| : 3.3008 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 | | 0.893204 | | 1 1 | 3 1 | 3 | | -0.302597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057988 -------------------------- 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= 0.280641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290792438 3.5124248959 2 0.2223429227 6.0502586950 3 0.2806408381 7.6366256717 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.811625744258381 @@ 1 2 -7.718362065369138 @@ 1 3 -7.660064149891976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7913 % Double Excitation Contribution (+/-): 0.0000 % / 1.2087 % ||T1||/||T2|| : 9.0408 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 | | 0.885906 | | 1 1 | 2 1 | 2 | | -0.316560 | | 1 1 | 3 1 | 3 | | -0.278971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.0000 % / 1.5573 % ||T1||/||T2|| : 7.9507 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 | | 0.252397 | | 1 1 | 2 1 | 2 | | 0.916538 | | 1 1 | 3 1 | 3 | | -0.230700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8804 % Double Excitation Contribution (+/-): 0.0000 % / 2.1196 % ||T1||/||T2|| : 6.7955 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 | | 0.342187 | | 1 1 | 3 1 | 3 | | 0.913815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040835 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055072 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073427 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058653 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.045845 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029118 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= 0.280641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129079 3.512425 2 0.222343 6.050259 3 0.280641 7.636626 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 -7.660064149891976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7913 % Double Excitation Contribution (+/-): 0.0000 % / 1.2087 % ||T1||/||T2|| : 9.0408 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 | | 0.885906 | | 1 1 | 2 1 | 2 | | -0.316560 | | 1 1 | 3 1 | 3 | | -0.278971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.0000 % / 1.5573 % ||T1||/||T2|| : 7.9507 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 | | 0.252397 | | 1 1 | 2 1 | 2 | | 0.916538 | | 1 1 | 3 1 | 3 | | -0.230700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8804 % Double Excitation Contribution (+/-): 0.0000 % / 2.1196 % ||T1||/||T2|| : 6.7955 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 | | 0.342187 | | 1 1 | 3 1 | 3 | | 0.913815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040835 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055072 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073427 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058653 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.045845 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029118 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= 0.222343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129079 3.512425 2 0.222343 6.050259 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 -7.718362065369139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7913 % Double Excitation Contribution (+/-): 0.0000 % / 1.2087 % ||T1||/||T2|| : 9.0408 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 | | 0.885906 | | 1 1 | 2 1 | 2 | | -0.316560 | | 1 1 | 3 1 | 3 | | -0.278971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.0000 % / 1.5573 % ||T1||/||T2|| : 7.9507 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 | | 0.252397 | | 1 1 | 2 1 | 2 | | 0.916538 | | 1 1 | 3 1 | 3 | | -0.230700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024958 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129079 3.512425 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 -7.811625744258381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7913 % Double Excitation Contribution (+/-): 0.0000 % / 1.2087 % ||T1||/||T2|| : 9.0408 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 | | 0.885906 | | 1 1 | 2 1 | 2 | | -0.316560 | | 1 1 | 3 1 | 3 | | -0.278971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021988 ******************************************************************************* -------------------------- 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= 0.451464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1814041503 4.9362580317 2 0.2871256263 7.8130857327 3 0.4514635968 12.2849493887 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.759300837709178 @@ 2 2 -7.653579361774200 @@ 2 3 -7.489241391255648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 2 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 2 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6563 % Double Excitation Contribution : 8.3437 % ||T1||/||T2|| : 3.3144 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057771 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= 0.451464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181404 4.936258 2 0.287126 7.813086 3 0.451464 12.284949 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 -7.489241391255649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 2 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 2 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6563 % Double Excitation Contribution : 8.3437 % ||T1||/||T2|| : 3.3144 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057771 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= 0.287126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181404 4.936258 2 0.287126 7.813086 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 -7.653579361774200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 2 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 2 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181404 4.936258 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 -7.759300837709178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 2 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 ******************************************************************************* -------------------------- 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= 0.411216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1618628367 4.4045118385 2 0.2729245752 7.4266554766 3 0.4112157365 11.1897494003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.778842151342580 @@ 2 2 -7.667780412816183 @@ 2 3 -7.529489251488704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 2 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 2 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1970 % Double Excitation Contribution (+/-): 0.0000 % / 1.8030 % ||T1||/||T2|| : 7.3800 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 | | 0.222607 | | 2 1 | 3 1 | 3 | | 0.962871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 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= 0.411216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161863 4.404512 2 0.272925 7.426655 3 0.411216 11.189749 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 -7.529489251488704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 2 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 2 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1970 % Double Excitation Contribution (+/-): 0.0000 % / 1.8030 % ||T1||/||T2|| : 7.3800 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 | | 0.222607 | | 2 1 | 3 1 | 3 | | 0.962871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 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= 0.272925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161863 4.404512 2 0.272925 7.426655 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 -7.667780412816183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 2 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 2 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161863 4.404512 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 -7.778842151342579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 2 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 ******************************************************************************* -------------------------- 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= 0.451464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1814041503 4.9362580317 2 0.2871256263 7.8130857327 3 0.4514635968 12.2849493887 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.759300837709178 @@ 3 2 -7.653579361774201 @@ 3 3 -7.489241391255648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 3 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 3 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6563 % Double Excitation Contribution : 8.3437 % ||T1||/||T2|| : 3.3144 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057771 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= 0.451464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181404 4.936258 2 0.287126 7.813086 3 0.451464 12.284949 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 -7.489241391255649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 3 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 3 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6563 % Double Excitation Contribution : 8.3437 % ||T1||/||T2|| : 3.3144 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 | | 0.955377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.191475 Printed all double excitations greater than 0.057771 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= 0.287126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181404 4.936258 2 0.287126 7.813086 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 -7.653579361774201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 3 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6885 % Double Excitation Contribution : 8.3115 % ||T1||/||T2|| : 3.3214 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 | | 0.397301 | | 3 1 | 2 1 | 2 | | 0.870813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181404 4.936258 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 -7.759300837709178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8249 % Double Excitation Contribution : 9.1751 % ||T1||/||T2|| : 3.1463 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 | | 0.867164 | | 3 1 | 2 1 | 2 | | -0.392143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 ******************************************************************************* -------------------------- 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= 0.411216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1618628367 4.4045118385 2 0.2729245752 7.4266554766 3 0.4112157365 11.1897494003 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.778842151342580 @@ 3 2 -7.667780412816183 @@ 3 3 -7.529489251488704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 3 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 3 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1970 % Double Excitation Contribution (+/-): 0.0000 % / 1.8030 % ||T1||/||T2|| : 7.3800 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 | | 0.222607 | | 3 1 | 3 1 | 3 | | 0.962871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 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= 0.411216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161863 4.404512 2 0.272925 7.426655 3 0.411216 11.189749 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 -7.529489251488704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 3 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 3 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1970 % Double Excitation Contribution (+/-): 0.0000 % / 1.8030 % ||T1||/||T2|| : 7.3800 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 | | 0.222607 | | 3 1 | 3 1 | 3 | | 0.962871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 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= 0.272925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161863 4.404512 2 0.272925 7.426655 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 -7.667780412816183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 3 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0396 % Double Excitation Contribution (+/-): 0.0000 % / 1.9604 % ||T1||/||T2|| : 7.0718 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 | | 0.543307 | | 3 1 | 2 1 | 2 | | 0.810440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028003 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161863 4.404512 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 -7.778842151342580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.0000 % / 1.5782 % ||T1||/||T2|| : 7.8971 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 | | 0.818623 | | 3 1 | 2 1 | 2 | | -0.529398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 ******************************************************************************* -------------------------- 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= 0.709833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4339326027 11.8079067738 2 0.6055122324 16.4768259990 3 0.7098330364 19.3155394790 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.506772385314058 @@ 4 2 -7.335192755658673 @@ 4 3 -7.230871951610768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9792 % Double Excitation Contribution : 11.0208 % ||T1||/||T2|| : 2.8414 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 | | 0.943288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.943288 Printed all double excitations greater than 0.066395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5434 % Double Excitation Contribution : 98.4566 % ||T1||/||T2|| : 0.1252 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 | | -0.124235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.124235 Printed all double excitations greater than 0.198451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3155 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 | -0.641082 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.283871 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.641082 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.283870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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= 0.709833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433933 11.807907 2 0.605512 16.476826 3 0.709833 19.315539 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 -7.230871951610768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9792 % Double Excitation Contribution : 11.0208 % ||T1||/||T2|| : 2.8414 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 | | 0.943288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.943288 Printed all double excitations greater than 0.066395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5434 % Double Excitation Contribution : 98.4566 % ||T1||/||T2|| : 0.1252 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 | | -0.124235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.124235 Printed all double excitations greater than 0.198451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3155 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 | -0.641082 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.283871 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.641082 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.283870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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= 0.605512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433933 11.807907 2 0.605512 16.476826 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 -7.335192755658673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9792 % Double Excitation Contribution : 11.0208 % ||T1||/||T2|| : 2.8414 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 | | 0.943288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.943288 Printed all double excitations greater than 0.066395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5434 % Double Excitation Contribution : 98.4566 % ||T1||/||T2|| : 0.1252 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 | | -0.124235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.124235 Printed all double excitations greater than 0.198451 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433933 11.807907 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 -7.506772385314058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9792 % Double Excitation Contribution : 11.0208 % ||T1||/||T2|| : 2.8414 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 | | 0.943288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.943288 Printed all double excitations greater than 0.066395 ******************************************************************************* -------------------------- 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= 0.714806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4352056414 11.8425479187 2 0.5856470130 15.9362658832 3 0.7148058881 19.4508576573 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.505499346625202 @@ 4 2 -7.355057974993465 @@ 4 3 -7.225899099907327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0143 % Double Excitation Contribution (+/-): 0.0000 % / 1.9857 % ||T1||/||T2|| : 7.0257 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 | | 0.990022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9363 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 | 0.460021 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2308 % Double Excitation Contribution (+/-): 0.0000 % / 99.7692 % ||T1||/||T2|| : 0.0481 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 | | -0.048039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.639388 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280498 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.639388 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.280504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009608 Printed all double excitations greater than 0.199769 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= 0.714806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435206 11.842548 2 0.585647 15.936266 3 0.714806 19.450858 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 -7.225899099907327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0143 % Double Excitation Contribution (+/-): 0.0000 % / 1.9857 % ||T1||/||T2|| : 7.0257 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 | | 0.990022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.990022 Printed all double excitations greater than 0.028183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9363 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 | 0.460021 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2308 % Double Excitation Contribution (+/-): 0.0000 % / 99.7692 % ||T1||/||T2|| : 0.0481 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 | | -0.048039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.639388 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280498 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.639388 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.280504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009608 Printed all double excitations greater than 0.199769 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= 0.585647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435206 11.842548 2 0.585647 15.936266 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 -7.355057974993465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0143 % Double Excitation Contribution (+/-): 0.0000 % / 1.9857 % ||T1||/||T2|| : 7.0257 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 | | 0.990022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.990022 Printed all double excitations greater than 0.028183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9363 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 | 0.460021 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 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= 0.435206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435206 11.842548 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 -7.505499346625202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0143 % Double Excitation Contribution (+/-): 0.0000 % / 1.9857 % ||T1||/||T2|| : 7.0257 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 | | 0.990022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.990022 Printed all double excitations greater than 0.028183 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9069828060 Total MP2 energy: -7.9313332669 Total CC2 energy: -7.9313975751 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1508124 | 4.10381 | 33099.494 | 96.61 | | ^1A1 | 2 | 0.2564353 | 6.97796 | 56281.032 | 97.04 | | ^1A1 | 3 | 0.2877619 | 7.83040 | 63156.435 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1314289 | 3.57636 | 28845.299 | 99.52 | | ^3A1 | 2 | 0.2262922 | 6.15772 | 49665.395 | 99.36 | | ^3A1 | 3 | 0.2875213 | 7.82385 | 63103.627 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1905732 | 5.18576 | 41825.986 | 95.78 | | ^1B1 | 2 | 0.2948648 | 8.02368 | 64715.347 | 96.36 | | ^1B1 | 3 | 0.4618368 | 12.56722 | 101361.465 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1662885 | 4.52494 | 36496.102 | 99.49 | | ^3B1 | 2 | 0.2787169 | 7.58427 | 61171.283 | 99.17 | | ^3B1 | 3 | 0.4175684 | 11.36262 | 91645.677 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1905732 | 5.18576 | 41825.986 | 95.78 | | ^1B2 | 2 | 0.2948648 | 8.02368 | 64715.347 | 96.36 | | ^1B2 | 3 | 0.4618368 | 12.56722 | 101361.465 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1662885 | 4.52494 | 36496.102 | 99.49 | | ^3B2 | 2 | 0.2787169 | 7.58427 | 61171.283 | 99.17 | | ^3B2 | 3 | 0.4175684 | 11.36262 | 91645.677 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4470080 | 12.16371 | 98106.921 | 95.64 | | ^1A2 | 2 | 0.7365133 | 20.04155 | 161645.976 | 0.18 | | ^1A2 | 3 | 0.8746365 | 23.80007 | 191960.513 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4441717 | 12.08653 | 97484.420 | 99.43 | | ^3A2 | 2 | 0.7359427 | 20.02602 | 161520.744 | 0.00 | | ^3A2 | 3 | 0.8746380 | 23.80011 | 191960.850 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7805851821 2 ^1A1 -7.6749623208 3 ^1A1 -7.6436356821 1 ^3A1 -7.7999687197 2 ^3A1 -7.7051053836 3 ^3A1 -7.6438762926 1 ^1B1 -7.7408243591 2 ^1B1 -7.6365327563 3 ^1B1 -7.4695607537 1 ^3B1 -7.7651090966 2 ^3B1 -7.6526806996 3 ^3B1 -7.5138291420 1 ^1B2 -7.7408243591 2 ^1B2 -7.6365327563 3 ^1B2 -7.4695607537 1 ^3B2 -7.7651090966 2 ^3B2 -7.6526806996 3 ^3B2 -7.5138291420 1 ^1A2 -7.4843895472 2 ^1A2 -7.1948843090 3 ^1A2 -7.0567611141 1 ^3A2 -7.4872258722 2 ^3A2 -7.1954549063 3 ^3A2 -7.0567595787 Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9313975751 Total CCSD energy: -7.9407049843 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1419707 | 3.86322 | 31158.959 | 91.59 | | ^1A1 | 2 | 0.2466242 | 6.71099 | 54127.757 | 92.56 | | ^1A1 | 3 | 0.2813168 | 7.65502 | 61741.906 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1290792 | 3.51242 | 28329.619 | 98.79 | | ^3A1 | 2 | 0.2223429 | 6.05026 | 48798.630 | 98.44 | | ^3A1 | 3 | 0.2806408 | 7.63663 | 61593.544 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1814041 | 4.93626 | 39813.608 | 90.82 | | ^1B1 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 | | ^1B1 | 3 | 0.4514636 | 12.28495 | 99084.805 | 91.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 | | ^3B1 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 | | ^3B1 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1814041 | 4.93626 | 39813.608 | 90.82 | | ^1B2 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 | | ^1B2 | 3 | 0.4514636 | 12.28495 | 99084.805 | 91.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 | | ^3B2 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 | | ^3B2 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4339326 | 11.80791 | 95237.197 | 88.98 | | ^1A2 | 2 | 0.6055122 | 16.47683 | 132894.572 | 1.54 | | ^1A2 | 3 | 0.7098330 | 19.31554 | 155790.342 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4352056 | 11.84255 | 95516.596 | 98.01 | | ^3A2 | 2 | 0.5856470 | 15.93627 | 128534.660 | 0.00 | | ^3A2 | 3 | 0.7148059 | 19.45086 | 156881.757 | 0.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7987343217 2 ^1A1 -7.6940807748 3 ^1A1 -7.6593881607 1 ^3A1 -7.8116257412 2 ^3A1 -7.7183620663 3 ^3A1 -7.6600641473 1 ^1B1 -7.7593008360 2 ^1B1 -7.6535793603 3 ^1B1 -7.4892413895 1 ^3B1 -7.7788421492 2 ^3B1 -7.6677804100 3 ^3B1 -7.5294892496 1 ^1B2 -7.7593008360 2 ^1B2 -7.6535793603 3 ^1B2 -7.4892413895 1 ^3B2 -7.7788421492 2 ^3B2 -7.6677804100 3 ^3B2 -7.5294892496 1 ^1A2 -7.5067723838 2 ^1A2 -7.3351927555 3 ^1A2 -7.2308719516 1 ^3A2 -7.5054993444 2 ^3A2 -7.3550579750 3 ^3A2 -7.2258990999 Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9407049843 Total CC3 energy: -7.9407049880 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1419707 | 3.86322 | 31158.959 | 91.59 | | ^1A1 | 2 | 0.2466242 | 6.71099 | 54127.756 | 92.56 | | ^1A1 | 3 | 0.2813168 | 7.65502 | 61741.906 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1290792 | 3.51242 | 28329.619 | 98.79 | | ^3A1 | 2 | 0.2223429 | 6.05026 | 48798.631 | 98.44 | | ^3A1 | 3 | 0.2806408 | 7.63663 | 61593.544 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1814042 | 4.93626 | 39813.609 | 90.82 | | ^1B1 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 | | ^1B1 | 3 | 0.4514636 | 12.28495 | 99084.806 | 91.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 | | ^3B1 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 | | ^3B1 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1814042 | 4.93626 | 39813.609 | 90.82 | | ^1B2 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 | | ^1B2 | 3 | 0.4514636 | 12.28495 | 99084.806 | 91.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 | | ^3B2 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 | | ^3B2 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4339326 | 11.80791 | 95237.197 | 88.98 | | ^1A2 | 2 | 0.6055122 | 16.47683 | 132894.573 | 1.54 | | ^1A2 | 3 | 0.7098330 | 19.31554 | 155790.343 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4352056 | 11.84255 | 95516.597 | 98.01 | | ^3A2 | 2 | 0.5856470 | 15.93627 | 128534.661 | 0.00 | | ^3A2 | 3 | 0.7148059 | 19.45086 | 156881.757 | 0.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7987343221 2 ^1A1 -7.6940807812 3 ^1A1 -7.6593881621 1 ^3A1 -7.8116257443 2 ^3A1 -7.7183620654 3 ^3A1 -7.6600641499 1 ^1B1 -7.7593008377 2 ^1B1 -7.6535793618 3 ^1B1 -7.4892413913 1 ^3B1 -7.7788421513 2 ^3B1 -7.6677804128 3 ^3B1 -7.5294892515 1 ^1B2 -7.7593008377 2 ^1B2 -7.6535793618 3 ^1B2 -7.4892413913 1 ^3B2 -7.7788421513 2 ^3B2 -7.6677804128 3 ^3B2 -7.5294892515 1 ^1A2 -7.5067723853 2 ^1A2 -7.3351927557 3 ^1A2 -7.2308719516 1 ^3A2 -7.5054993466 2 ^3A2 -7.3550579750 3 ^3A2 -7.2258990999 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 113.904 15.919 Date and time (Linux) : Wed Oct 9 17:21:40 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 54 seconds Total wall time used in DALTON: 15.97 seconds Date and time (Linux) : Wed Oct 9 17:21:40 2019 Host name : nazare063.cluster