************************************************************************ *************** 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 17:18:59 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.500 ******************************************************************* *********** 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 -0.18840597 Isotope 1 1 : 0.00000000 0.00000000 1.31159403 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 -0.1884059732 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.555237 0.000000 1.000000 0.000000 IC 0.555237 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 910204.79 MHz ( 30.361164 cm-1) @ Nuclear repulsion energy : 2.000000000000 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 0.74637611 1.89709871 6.32804016 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: 0.01 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.557602 -0.520909 -0.156203 -0.069286 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 17:18:59 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.68497572643 6.89D-01 -7.68D+00 2 0 0 0 Virial theorem: -V/T = 1.862588 @ MULPOP Li 0.53; H -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.72125604059 1.73D-01 -3.63D-02 2 0 0 0 Virial theorem: -V/T = 1.897194 @ MULPOP Li -0.36; H 0.36; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.72648962193 5.49D-02 -5.23D-03 2 0 0 0 Virial theorem: -V/T = 1.903553 @ MULPOP Li -0.57; H 0.57; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.72781621929 2.10D-02 -1.33D-03 2 0 0 0 Virial theorem: -V/T = 1.904994 @ MULPOP Li -0.59; H 0.59; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.72811957120 4.95D-03 -3.03D-04 2 0 0 0 Virial theorem: -V/T = 1.905415 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 6 -7.72813952758 7.27D-04 -2.00D-05 2 0 0 0 Virial theorem: -V/T = 1.905454 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 7 -7.72813987760 6.26D-05 -3.50D-07 2 0 0 0 Virial theorem: -V/T = 1.905476 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 8 -7.72813987914 7.04D-06 -1.54D-09 2 0 0 0 Virial theorem: -V/T = 1.905477 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 9 -7.72813987915 9.26D-07 -1.32D-11 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.728139879153 9.26D-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 -2.50211638 -0.31314444 0.00616955 0.09088303 0.14310401 0.34686022 0.37536397 0.65660958 0.86776638 1.61224936 2.94818254 2 B1 0.04581080 0.17822611 0.37233382 1.70622633 3 B2 0.04581080 0.17822611 0.37233382 1.70622633 4 A2 0.37536397 E(LUMO) : 0.00616955 au (symmetry 1) - E(HOMO) : -0.31314444 au (symmetry 1) ------------------------------------------ gap : 0.31931399 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.018 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.728139879153 @ Nuclear repulsion: 2.000000000000 @ Electronic energy: -9.728139879153 @ Final gradient norm: 0.000000926299 Date and time (Linux) : Wed Oct 9 17:18:59 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 0.0091 -0.0388 0.0702 -0.0954 -0.0114 -0.0000 2 Li :s -0.0030 0.8079 0.0310 0.2243 -0.6382 -0.1030 -0.0000 3 Li :s -0.0054 -0.0418 0.8976 -0.7244 1.4663 -0.2526 0.0000 4 Li :pz 0.0034 0.5709 -0.1762 0.5519 0.9015 0.1493 -0.0000 5 Li :pz 0.0025 -0.0884 -0.4916 -1.0839 -0.3842 -0.1515 0.0000 6 Li :dxx 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 -0.5000 7 Li :dyy 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 0.5000 8 Li :dzz 0.0058 0.0242 -0.0021 0.0399 -0.1730 -0.4728 -0.0000 9 H :s 0.0765 0.8926 -0.1867 0.2007 -0.1178 -0.2304 0.0000 10 H :s -0.0651 -0.7084 -0.0349 -0.0294 -0.3836 0.3441 0.0000 11 H :pz -0.0078 -0.0309 0.0182 -0.0208 0.0501 0.0270 0.0000 Orbital 8 9 10 11 1 Li :s -0.2725 0.1919 -2.9198 5.4512 2 Li :s -2.0541 1.0572 -8.0918 12.2010 3 Li :s -0.5967 0.2675 1.0105 -1.3530 4 Li :pz 0.6196 -0.0358 -2.7193 3.6900 5 Li :pz -0.2591 -0.2680 0.4423 -0.5805 6 Li :dxx 0.6700 -0.6423 1.1016 -1.6145 7 Li :dyy 0.6700 -0.6423 1.1016 -1.6145 8 Li :dzz 0.9344 -0.5657 0.2716 -0.8501 9 H :s -0.9751 -2.4102 0.3379 -0.4115 10 H :s 0.4996 3.3037 4.7777 -7.1752 11 H :pz -0.0324 0.1412 0.9626 0.7719 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0623 1.2772 0.1226 -0.4773 2 Li :px 0.9571 -0.8583 -0.0314 0.2067 3 Li :dxz -0.0542 -0.0872 0.9992 -0.3196 4 H :px 0.0165 -0.0029 -0.0148 1.1213 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0623 1.2772 0.1226 -0.4773 2 Li :py 0.9571 -0.8583 -0.0314 0.2067 3 Li :dyz -0.0542 -0.0872 0.9992 -0.3196 4 H :py 0.0165 -0.0029 -0.0148 1.1213 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 17:18:59 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.7616263461855555 Iter. 1: Coupled cluster CC2 energy : -7.7616250207735806 Iter. 2: Coupled cluster CC2 energy : -7.7617360333877938 Iter. 3: Coupled cluster CC2 energy : -7.7617434416226088 Iter. 4: Coupled cluster CC2 energy : -7.7617392992512197 Iter. 5: Coupled cluster CC2 energy : -7.7617399054869720 Iter. 6: Coupled cluster CC2 energy : -7.7617399655199311 Iter. 7: Coupled cluster CC2 energy : -7.7617399129958953 Iter. 8: Coupled cluster CC2 energy : -7.7617399127224358 CC2 energy converged to within 0.10D-07 is -7.761739912722 Final 2-norm of the CC vector function: 6.77169232D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7281398792 Total MP2 energy: -7.7616263462 Total CC2 energy: -7.7617399127 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289689941 3.5094248488 2 0.2447750471 6.6606678526 3 0.2687524848 7.3131271209 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.632770918652379 @@ 1 2 -7.516964865587090 @@ 1 3 -7.492987427937695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9034 % Double Excitation Contribution : 3.0966 % ||T1||/||T2|| : 5.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.905898 | | 1 1 | 3 2 | 12 | | -0.340053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.072429 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096929 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.075436 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.058624 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.042571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8759 % Double Excitation Contribution : 3.1241 % ||T1||/||T2|| : 5.5686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.966509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048177 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.112608 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037598 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054104 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.074491 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.049365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1470 % Double Excitation Contribution : 3.8530 % ||T1||/||T2|| : 4.9954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.351595 | | 1 1 | 3 2 | 12 | | 0.907058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.044314 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.051335 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.084608 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.039335 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.095270 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.075336 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062536 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.051953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039258 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1086878535 2.9575469409 2 0.2149272236 5.8484672577 3 0.2677187747 7.2849984377 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.653052059207685 @@ 1 2 -7.546812689154764 @@ 1 3 -7.494021138054338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5299 % Double Excitation Contribution (+/-): 0.0061 % / 0.4640 % ||T1||/||T2|| : 14.5513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.868123 | | 1 1 | 2 2 | 11 | | -0.353270 | | 1 1 | 3 2 | 12 | | -0.296551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.031370 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.033813 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.028807 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.023770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.0037 % / 0.6771 % ||T1||/||T2|| : 12.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.292240 | | 1 1 | 2 2 | 11 | | 0.895733 | | 1 1 | 3 2 | 12 | | -0.269317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051690 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026449 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.038536 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.027546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1047 % Double Excitation Contribution (+/-): 0.0058 % / 0.8894 % ||T1||/||T2|| : 10.5214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.374906 | | 1 1 | 3 2 | 12 | | 0.904808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038706 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030130 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.020668 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.045471 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.036756 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032827 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.023726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018924 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1758849576 4.7860731585 2 0.2780542400 7.5662407549 3 0.4506233246 12.2620844184 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.585854955105212 @@ 2 2 -7.483685672758932 @@ 2 3 -7.311116588168874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8373 % Double Excitation Contribution : 4.1627 % ||T1||/||T2|| : 4.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879799 | | 2 1 | 2 2 | 6 | | 0.428289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086231 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.105301 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.079610 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.070714 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.051721 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3810 % Double Excitation Contribution : 3.6190 % ||T1||/||T2|| : 5.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.423962 | | 2 1 | 2 2 | 6 | | 0.885359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.046526 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072816 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.045717 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066292 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074612 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078987 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050892 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.052051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0229 % Double Excitation Contribution : 2.9771 % ||T1||/||T2|| : 5.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.984651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051247 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083481 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.061717 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.081349 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034509 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1467522761 3.9933325677 2 0.2619050680 7.1267994306 3 0.4076143038 11.0917494305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.614987636657322 @@ 2 2 -7.499834844771001 @@ 2 3 -7.354125608910867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5304 % Double Excitation Contribution (+/-): 0.0040 % / 0.4656 % ||T1||/||T2|| : 14.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.780184 | | 2 1 | 2 2 | 6 | | 0.593789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023101 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.034878 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024811 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027749 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1240 % Double Excitation Contribution (+/-): 0.0041 % / 0.8719 % ||T1||/||T2|| : 10.6376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.609981 | | 2 1 | 2 2 | 6 | | 0.772457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030737 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042634 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028382 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030885 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021422 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025987 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034997 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.023683 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.024221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4417 % Double Excitation Contribution (+/-): 0.0047 % / 0.5535 % ||T1||/||T2|| : 13.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.219783 | | 2 1 | 3 2 | 7 | | -0.970160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.015738 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016257 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031011 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036281 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.029968 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.026298 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.021480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014943 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1758849576 4.7860731585 2 0.2780542400 7.5662407549 3 0.4506233246 12.2620844184 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.585854955105211 @@ 3 2 -7.483685672758932 @@ 3 3 -7.311116588168876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8373 % Double Excitation Contribution : 4.1627 % ||T1||/||T2|| : 4.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879799 | | 3 1 | 2 2 | 6 | | 0.428289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086231 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.105301 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.079610 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.070714 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.051721 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3810 % Double Excitation Contribution : 3.6190 % ||T1||/||T2|| : 5.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.423962 | | 3 1 | 2 2 | 6 | | 0.885359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.046526 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072816 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.045717 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066292 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074612 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078987 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050892 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.052051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0229 % Double Excitation Contribution : 2.9771 % ||T1||/||T2|| : 5.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.984651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051247 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083481 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.061717 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.081349 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034509 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1467522761 3.9933325677 2 0.2619050680 7.1267994306 3 0.4076143038 11.0917494305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.614987636657322 @@ 3 2 -7.499834844771003 @@ 3 3 -7.354125608910868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5304 % Double Excitation Contribution (+/-): 0.0040 % / 0.4656 % ||T1||/||T2|| : 14.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.780184 | | 3 1 | 2 2 | 6 | | 0.593789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023101 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.034878 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024811 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027749 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1240 % Double Excitation Contribution (+/-): 0.0041 % / 0.8719 % ||T1||/||T2|| : 10.6376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.609981 | | 3 1 | 2 2 | 6 | | 0.772457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030737 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042634 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028382 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030885 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021422 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025987 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034997 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.023683 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.024221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4417 % Double Excitation Contribution (+/-): 0.0047 % / 0.5535 % ||T1||/||T2|| : 13.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.219783 | | 3 1 | 3 2 | 7 | | -0.970160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.015738 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016257 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031011 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036281 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.029968 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.026298 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.021480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014943 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4315258758 11.7424164041 2 0.7185562165 19.5529092829 3 0.8503257858 23.1385416601 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.330214036878681 @@ 4 2 -7.043183696249139 @@ 4 3 -6.911414126957773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5142 % Double Excitation Contribution : 4.4858 % ||T1||/||T2|| : 4.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.977309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.048683 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.047584 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.047584 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.062669 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076789 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.090252 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.090495 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.067624 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.053803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2044 % Double Excitation Contribution : 99.7956 % ||T1||/||T2|| : 0.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.045211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009042 Printed all double excitations greater than 0.199795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707099 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4278189156 11.6415448852 2 0.7179104728 19.5353377026 3 0.8503285671 23.1386173436 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.333920997104450 @@ 4 2 -7.043829439964830 @@ 4 3 -6.911411345638683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4465 % Double Excitation Contribution (+/-): 0.0042 % / 0.5493 % ||T1||/||T2|| : 13.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997225 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029032 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.039667 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.032854 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.030758 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.026065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0027 % Double Excitation Contribution (+/-): 0.0000 % / 99.9973 % ||T1||/||T2|| : 0.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.005216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999986 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001043 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.7617399127224358 Iter. 1: Coupled cluster CCSD energy : -7.7694738299637311 Iter. 2: Coupled cluster CCSD energy : -7.7727739069334874 Iter. 3: Coupled cluster CCSD energy : -7.7728857488524934 Iter. 4: Coupled cluster CCSD energy : -7.7729380730883033 Iter. 5: Coupled cluster CCSD energy : -7.7729403663060141 Iter. 6: Coupled cluster CCSD energy : -7.7729414371361560 Iter. 7: Coupled cluster CCSD energy : -7.7729440020136460 Iter. 8: Coupled cluster CCSD energy : -7.7729440980768114 Iter. 9: Coupled cluster CCSD energy : -7.7729439953087969 Iter. 10: Coupled cluster CCSD energy : -7.7729439171743397 Iter. 11: Coupled cluster CCSD energy : -7.7729439027742915 Iter. 12: Coupled cluster CCSD energy : -7.7729439076497862 CCSD energy converged to within 0.10D-07 is -7.772943907650 Final 2-norm of the CC vector function: 2.57311419D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7617399127 Total CCSD energy: -7.7729439076 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1213536570 3.3022009847 2 0.2351140522 6.3977788084 3 0.2629517820 7.1552819676 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.651590250695588 @@ 1 2 -7.537829855418954 @@ 1 3 -7.509992125689956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7106 % Double Excitation Contribution : 8.2894 % ||T1||/||T2|| : 3.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.880298 | | 1 1 | 3 2 | 12 | | -0.329079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105672 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159494 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117480 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097805 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.095804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191531 Printed all double excitations greater than 0.057583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8997 % Double Excitation Contribution : 8.1003 % ||T1||/||T2|| : 3.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.092934 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162971 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.093916 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130266 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8054 % Double Excitation Contribution : 8.1946 % ||T1||/||T2|| : 3.3471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.349139 | | 1 1 | 3 2 | 12 | | 0.877914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.059324 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103167 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066503 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.140724 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.111807 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104153 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191630 Printed all double excitations greater than 0.057253 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1077242118 2.9313249167 2 0.2110193660 5.7421290442 3 0.2617028124 7.1212957762 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.665219695825747 @@ 1 2 -7.561924541640821 @@ 1 3 -7.511241095282500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.0069 % / 1.1617 % ||T1||/||T2|| : 9.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875213 | | 1 1 | 2 2 | 11 | | -0.325739 | | 1 1 | 3 2 | 12 | | -0.302816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050344 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.047775 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049159 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2512 % Double Excitation Contribution (+/-): 0.0030 % / 1.7458 % ||T1||/||T2|| : 7.4956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.245354 | | 1 1 | 2 2 | 11 | | 0.907644 | | 1 1 | 3 2 | 12 | | -0.261017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.078101 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044337 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055861 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.051973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8053 % Double Excitation Contribution (+/-): 0.0056 % / 2.1891 % ||T1||/||T2|| : 6.6756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.372303 | | 1 1 | 3 2 | 12 | | 0.897269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.045951 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055671 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031012 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070698 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055167 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053829 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029629 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1668350974 4.5398139339 2 0.2712270815 7.3804643227 3 0.4397204951 11.9654033373 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.606108810293541 @@ 2 2 -7.501716826154958 @@ 2 3 -7.333223412543137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2938 % Double Excitation Contribution : 9.7062 % ||T1||/||T2|| : 3.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.849288 | | 2 1 | 2 2 | 6 | | 0.424624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.117303 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151303 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110074 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112676 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106009 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069486 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074670 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190046 Printed all double excitations greater than 0.062310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3816 % Double Excitation Contribution : 8.6184 % ||T1||/||T2|| : 3.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.426782 | | 2 1 | 2 2 | 6 | | 0.855294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.083645 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072176 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113305 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129520 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.117563 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089673 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191187 Printed all double excitations greater than 0.058714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8693 % Double Excitation Contribution : 9.1307 % ||T1||/||T2|| : 3.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.952047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.106790 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167064 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.106717 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138432 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060434 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1437998738 3.9129936149 2 0.2565761472 6.9817921212 3 0.4017198079 10.9313520372 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.629144033864156 @@ 2 2 -7.516367760425759 @@ 2 3 -7.371224099761599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4457 % Double Excitation Contribution (+/-): 0.0040 % / 1.5503 % ||T1||/||T2|| : 7.9585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.788657 | | 2 1 | 2 2 | 6 | | 0.576617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043358 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060366 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041910 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047642 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043185 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8903 % Double Excitation Contribution (+/-): 0.0035 % / 2.1062 % ||T1||/||T2|| : 6.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.582981 | | 2 1 | 2 2 | 6 | | 0.786194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.040664 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055261 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038983 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046789 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042760 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044075 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059703 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.039734 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041654 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0834 % Double Excitation Contribution (+/-): 0.0046 % / 1.9121 % ||T1||/||T2|| : 7.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.198602 | | 2 1 | 3 2 | 7 | | -0.967920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.063630 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071359 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050267 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047904 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1668350974 4.5398139339 2 0.2712270815 7.3804643227 3 0.4397204951 11.9654033373 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.606108810293541 @@ 3 2 -7.501716826154958 @@ 3 3 -7.333223412543136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2938 % Double Excitation Contribution : 9.7062 % ||T1||/||T2|| : 3.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.849288 | | 3 1 | 2 2 | 6 | | 0.424624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.117303 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151303 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110074 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112676 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106009 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069486 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074670 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190046 Printed all double excitations greater than 0.062310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3816 % Double Excitation Contribution : 8.6184 % ||T1||/||T2|| : 3.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.426782 | | 3 1 | 2 2 | 6 | | 0.855294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.083645 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072176 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113305 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129520 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.117563 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089673 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191187 Printed all double excitations greater than 0.058714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8693 % Double Excitation Contribution : 9.1307 % ||T1||/||T2|| : 3.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.952047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.106790 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167064 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.106717 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138432 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060434 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1437998738 3.9129936149 2 0.2565761472 6.9817921212 3 0.4017198079 10.9313520372 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.629144033864158 @@ 3 2 -7.516367760425760 @@ 3 3 -7.371224099761598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4457 % Double Excitation Contribution (+/-): 0.0040 % / 1.5503 % ||T1||/||T2|| : 7.9585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.788657 | | 3 1 | 2 2 | 6 | | 0.576617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043358 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060366 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041910 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047642 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043185 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8903 % Double Excitation Contribution (+/-): 0.0035 % / 2.1062 % ||T1||/||T2|| : 6.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.582981 | | 3 1 | 2 2 | 6 | | 0.786194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.040664 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055261 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038983 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046789 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042760 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044075 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059703 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.039734 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041654 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0834 % Double Excitation Contribution (+/-): 0.0046 % / 1.9121 % ||T1||/||T2|| : 7.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.198602 | | 3 1 | 3 2 | 7 | | -0.967920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.063630 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071359 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050267 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047904 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027688 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4164279320 11.3315804534 2 0.5558618145 15.1257694013 3 0.6664489565 18.1349986117 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.356515975648946 @@ 4 2 -7.217082093176238 @@ 4 3 -7.106494951148943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5057 % Double Excitation Contribution : 13.4943 % ||T1||/||T2|| : 2.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.930081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.075186 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.102704 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.102704 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.136042 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.079845 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.079845 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105927 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.143862 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106766 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108362 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.101274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.186017 Printed all double excitations greater than 0.073469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3662 % Double Excitation Contribution : 96.6338 % ||T1||/||T2|| : 0.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.183466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.430245 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462081 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462081 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.400293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8978 Printed all single excitations greater than 0.036694 Printed all double excitations greater than 0.196605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.655317 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.245449 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.655317 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.245449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4197172232 11.4210866206 2 0.5326604466 14.4944280666 3 0.6713743016 18.2690240688 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.353226684430039 @@ 4 2 -7.240283461022756 @@ 4 3 -7.101569606077859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9395 % Double Excitation Contribution (+/-): 0.0038 % / 2.0567 % ||T1||/||T2|| : 6.8944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060104 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078962 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058090 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057117 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0105 % / 99.9895 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.417529 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468820 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468820 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.459246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2837 % Double Excitation Contribution (+/-): 0.0046 % / 99.7117 % ||T1||/||T2|| : 0.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.053261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.653356 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.242238 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.653357 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.242216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.010652 Printed all double excitations greater than 0.199716 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.7729439076497862 Iter. 1: Coupled cluster CC3 energy : -7.7730095009160181 Iter. 2: Coupled cluster CC3 energy : -7.7730232755136148 Iter. 3: Coupled cluster CC3 energy : -7.7730282138058602 Iter. 4: Coupled cluster CC3 energy : -7.7730288353873886 Iter. 5: Coupled cluster CC3 energy : -7.7730287916068352 Iter. 6: Coupled cluster CC3 energy : -7.7730286961746193 Iter. 7: Coupled cluster CC3 energy : -7.7730286565303635 Iter. 8: Coupled cluster CC3 energy : -7.7730286547458274 CC3 energy converged to within 0.10D-07 is -7.773028654746 Final 2-norm of the CC vector function: 3.15831461D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7729439076 Total CC3 energy: -7.7730286547 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.262952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211061922 3.2954671255 2 0.2350180541 6.3951665651 3 0.2628809187 7.1533536809 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.651922462571658 @@ 1 2 -7.538010600691586 @@ 1 3 -7.510147736019927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5554 % Double Excitation Contribution : 8.4446 % ||T1||/||T2|| : 3.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.879319 | | 1 1 | 3 2 | 12 | | -0.328826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161385 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191369 Printed all double excitations greater than 0.058119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7924 % Double Excitation Contribution : 8.2076 % ||T1||/||T2|| : 3.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.932483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094627 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6770 % Double Excitation Contribution : 8.3230 % ||T1||/||T2|| : 3.3189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.349363 | | 1 1 | 3 2 | 12 | | 0.877350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.060050 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.104463 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066951 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142143 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112880 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104493 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.099220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057699 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= 0.262881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121106 3.295467 2 0.235018 6.395167 3 0.262881 7.153354 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 -7.510147734689423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5554 % Double Excitation Contribution : 8.4446 % ||T1||/||T2|| : 3.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.879319 | | 1 1 | 3 2 | 12 | | -0.328826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161385 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191369 Printed all double excitations greater than 0.058119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7924 % Double Excitation Contribution : 8.2076 % ||T1||/||T2|| : 3.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.932483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094627 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6770 % Double Excitation Contribution : 8.3230 % ||T1||/||T2|| : 3.3189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.349363 | | 1 1 | 3 2 | 12 | | 0.877350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.060050 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.104463 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066951 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142143 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112880 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104493 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.099220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057699 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= 0.235018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121107 3.295497 2 0.235018 6.395170 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 -7.538010463428525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5554 % Double Excitation Contribution : 8.4446 % ||T1||/||T2|| : 3.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.879320 | | 1 1 | 3 2 | 12 | | -0.328827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161384 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191369 Printed all double excitations greater than 0.058119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7924 % Double Excitation Contribution : 8.2076 % ||T1||/||T2|| : 3.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.932484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094628 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057298 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121114 3.295692 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.651914211613165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5593 % Double Excitation Contribution : 8.4407 % ||T1||/||T2|| : 3.2935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.879344 | | 1 1 | 3 2 | 12 | | -0.328826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107000 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161334 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118590 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097992 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191373 Printed all double excitations greater than 0.058106 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.261703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1077603994 2.9323096312 2 0.2110431414 5.7427760047 3 0.2616373057 7.1195132503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.665268255328519 @@ 1 2 -7.561985513375181 @@ 1 3 -7.511391349001566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.0072 % / 1.1805 % ||T1||/||T2|| : 9.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875144 | | 1 1 | 2 2 | 11 | | -0.325243 | | 1 1 | 3 2 | 12 | | -0.303255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2240 % Double Excitation Contribution (+/-): 0.0031 % / 1.7729 % ||T1||/||T2|| : 7.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.244679 | | 1 1 | 2 2 | 11 | | 0.907762 | | 1 1 | 3 2 | 12 | | -0.260591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7664 % Double Excitation Contribution (+/-): 0.0059 % / 2.2277 % ||T1||/||T2|| : 6.6160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.372438 | | 1 1 | 3 2 | 12 | | 0.896980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046397 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056527 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031199 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071494 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055729 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.054046 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029890 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= 0.261637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107760 2.932310 2 0.211043 5.742776 3 0.261637 7.119513 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 -7.511391351200795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.0072 % / 1.1805 % ||T1||/||T2|| : 9.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875144 | | 1 1 | 2 2 | 11 | | -0.325243 | | 1 1 | 3 2 | 12 | | -0.303255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2240 % Double Excitation Contribution (+/-): 0.0031 % / 1.7729 % ||T1||/||T2|| : 7.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.244679 | | 1 1 | 2 2 | 11 | | 0.907762 | | 1 1 | 3 2 | 12 | | -0.260591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7664 % Double Excitation Contribution (+/-): 0.0059 % / 2.2277 % ||T1||/||T2|| : 6.6160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.372438 | | 1 1 | 3 2 | 12 | | 0.896980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046397 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056527 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031199 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071494 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055729 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.054046 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029890 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= 0.211043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107759 2.932261 2 0.211042 5.742737 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.561986957272804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.0072 % / 1.1805 % ||T1||/||T2|| : 9.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875145 | | 1 1 | 2 2 | 11 | | -0.325241 | | 1 1 | 3 2 | 12 | | -0.303256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2240 % Double Excitation Contribution (+/-): 0.0031 % / 1.7728 % ||T1||/||T2|| : 7.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.244673 | | 1 1 | 2 2 | 11 | | 0.907764 | | 1 1 | 3 2 | 12 | | -0.260589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026653 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107755 2.932165 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.665273554204696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.0072 % / 1.1805 % ||T1||/||T2|| : 9.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875145 | | 1 1 | 2 2 | 11 | | -0.325241 | | 1 1 | 3 2 | 12 | | -0.303256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.439720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1666719139 4.5353734849 2 0.2710966341 7.3769146678 3 0.4396385573 11.9631736975 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.606356740891423 @@ 2 2 -7.501932020673802 @@ 2 3 -7.333390097396373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1437 % Double Excitation Contribution : 9.8563 % ||T1||/||T2|| : 3.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.848168 | | 2 1 | 2 2 | 6 | | 0.425090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2478 % Double Excitation Contribution : 8.7522 % ||T1||/||T2|| : 3.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.427490 | | 2 1 | 2 2 | 6 | | 0.854158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.191047 Printed all double excitations greater than 0.059168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7300 % Double Excitation Contribution : 9.2700 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.951311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.439639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166672 4.535374 2 0.271097 7.376915 3 0.439639 11.963174 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 -7.333390095497364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1437 % Double Excitation Contribution : 9.8563 % ||T1||/||T2|| : 3.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.848168 | | 2 1 | 2 2 | 6 | | 0.425090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2478 % Double Excitation Contribution : 8.7522 % ||T1||/||T2|| : 3.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.427490 | | 2 1 | 2 2 | 6 | | 0.854158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.191047 Printed all double excitations greater than 0.059168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7300 % Double Excitation Contribution : 9.2700 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.951311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.271097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166678 4.535544 2 0.271102 7.377052 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.501926981379117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1484 % Double Excitation Contribution : 9.8516 % ||T1||/||T2|| : 3.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.848202 | | 2 1 | 2 2 | 6 | | 0.425078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189893 Printed all double excitations greater than 0.062774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2518 % Double Excitation Contribution : 8.7482 % ||T1||/||T2|| : 3.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.427473 | | 2 1 | 2 2 | 6 | | 0.854190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084504 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072627 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114843 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130698 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118325 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089823 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059155 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166682 4.535651 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.606346534991654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1484 % Double Excitation Contribution : 9.8516 % ||T1||/||T2|| : 3.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.848202 | | 2 1 | 2 2 | 6 | | 0.425078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189893 Printed all double excitations greater than 0.062774 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.401720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1437596785 3.9118998448 2 0.2565188933 6.9802341618 3 0.4016455978 10.9293326780 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.629268976275378 @@ 2 2 -7.516509761477173 @@ 2 3 -7.371383056943492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5774 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.788320 | | 2 1 | 2 2 | 6 | | 0.576850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8560 % Double Excitation Contribution (+/-): 0.0037 % / 2.1404 % ||T1||/||T2|| : 6.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.582976 | | 2 1 | 2 2 | 6 | | 0.786001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0444 % Double Excitation Contribution (+/-): 0.0048 % / 1.9508 % ||T1||/||T2|| : 7.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.198296 | | 2 1 | 3 2 | 7 | | -0.967789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027968 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= 0.401646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143760 3.911900 2 0.256519 6.980234 3 0.401646 10.929333 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 -7.371383058833617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5774 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.788320 | | 2 1 | 2 2 | 6 | | 0.576850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8560 % Double Excitation Contribution (+/-): 0.0037 % / 2.1404 % ||T1||/||T2|| : 6.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.582976 | | 2 1 | 2 2 | 6 | | 0.786001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0444 % Double Excitation Contribution (+/-): 0.0048 % / 1.9508 % ||T1||/||T2|| : 7.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.198296 | | 2 1 | 3 2 | 7 | | -0.967789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027968 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= 0.256519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143757 3.911817 2 0.256515 6.980128 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.516513662948158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5775 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.788331 | | 2 1 | 2 2 | 6 | | 0.576836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8560 % Double Excitation Contribution (+/-): 0.0037 % / 2.1403 % ||T1||/||T2|| : 6.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.582960 | | 2 1 | 2 2 | 6 | | 0.786012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041250 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055837 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046979 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042904 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060279 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041779 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029285 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143754 3.911758 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.629274195736205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5775 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.788331 | | 2 1 | 2 2 | 6 | | 0.576836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.439720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1666719139 4.5353734849 2 0.2710966341 7.3769146678 3 0.4396385573 11.9631736975 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.606356740891422 @@ 3 2 -7.501932020673804 @@ 3 3 -7.333390097396373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1437 % Double Excitation Contribution : 9.8563 % ||T1||/||T2|| : 3.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.848168 | | 3 1 | 2 2 | 6 | | 0.425090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2478 % Double Excitation Contribution : 8.7522 % ||T1||/||T2|| : 3.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.427490 | | 3 1 | 2 2 | 6 | | 0.854158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.191047 Printed all double excitations greater than 0.059168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7300 % Double Excitation Contribution : 9.2700 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.951311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.439639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166672 4.535374 2 0.271097 7.376915 3 0.439639 11.963174 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 -7.333390095497364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1437 % Double Excitation Contribution : 9.8563 % ||T1||/||T2|| : 3.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.848168 | | 3 1 | 2 2 | 6 | | 0.425090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2478 % Double Excitation Contribution : 8.7522 % ||T1||/||T2|| : 3.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.427490 | | 3 1 | 2 2 | 6 | | 0.854158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.191047 Printed all double excitations greater than 0.059168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7300 % Double Excitation Contribution : 9.2700 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.951311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.271097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166678 4.535544 2 0.271102 7.377052 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.501926981379118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1484 % Double Excitation Contribution : 9.8516 % ||T1||/||T2|| : 3.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.848202 | | 3 1 | 2 2 | 6 | | 0.425078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189893 Printed all double excitations greater than 0.062774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2518 % Double Excitation Contribution : 8.7482 % ||T1||/||T2|| : 3.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.427473 | | 3 1 | 2 2 | 6 | | 0.854190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084504 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072627 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114843 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130698 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118325 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089823 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059155 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166682 4.535651 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.606346534991654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1484 % Double Excitation Contribution : 9.8516 % ||T1||/||T2|| : 3.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.848202 | | 3 1 | 2 2 | 6 | | 0.425078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189893 Printed all double excitations greater than 0.062774 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.401720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1437596785 3.9118998448 2 0.2565188933 6.9802341618 3 0.4016455978 10.9293326780 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.629268976275378 @@ 3 2 -7.516509761477175 @@ 3 3 -7.371383056943492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5774 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.788320 | | 3 1 | 2 2 | 6 | | 0.576850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8560 % Double Excitation Contribution (+/-): 0.0037 % / 2.1404 % ||T1||/||T2|| : 6.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.582976 | | 3 1 | 2 2 | 6 | | 0.786001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0444 % Double Excitation Contribution (+/-): 0.0048 % / 1.9508 % ||T1||/||T2|| : 7.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.198296 | | 3 1 | 3 2 | 7 | | -0.967789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027968 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= 0.401646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143760 3.911900 2 0.256519 6.980234 3 0.401646 10.929333 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 -7.371383058833617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5774 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.788320 | | 3 1 | 2 2 | 6 | | 0.576850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8560 % Double Excitation Contribution (+/-): 0.0037 % / 2.1404 % ||T1||/||T2|| : 6.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.582976 | | 3 1 | 2 2 | 6 | | 0.786001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0444 % Double Excitation Contribution (+/-): 0.0048 % / 1.9508 % ||T1||/||T2|| : 7.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.198296 | | 3 1 | 3 2 | 7 | | -0.967789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027968 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= 0.256519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143757 3.911817 2 0.256515 6.980128 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.516513662948159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5775 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.788331 | | 3 1 | 2 2 | 6 | | 0.576836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8560 % Double Excitation Contribution (+/-): 0.0037 % / 2.1403 % ||T1||/||T2|| : 6.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.582960 | | 3 1 | 2 2 | 6 | | 0.786012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041250 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055837 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046979 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042904 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060279 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041779 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029285 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143754 3.911758 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.629274195736205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4184 % Double Excitation Contribution (+/-): 0.0042 % / 1.5775 % ||T1||/||T2|| : 7.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.788331 | | 3 1 | 2 2 | 6 | | 0.576836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025152 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.666449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160253226 11.3206248949 2 0.5494572704 14.9514928916 3 0.6597571819 17.9529061614 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.357003332123517 @@ 4 2 -7.223571384355094 @@ 4 3 -7.113271472867357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0631 % Double Excitation Contribution : 13.9369 % ||T1||/||T2|| : 2.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.927698 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078894 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106931 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106931 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140141 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081526 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081526 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106064 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144251 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106537 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108194 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.185540 Printed all double excitations greater than 0.074664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6406 % Double Excitation Contribution : 96.3594 % ||T1||/||T2|| : 0.1944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.190799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432095 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462160 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462160 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8993 Printed all single excitations greater than 0.038161 Printed all double excitations greater than 0.196326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.656670 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242076 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.656670 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.242076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 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= 0.659757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416026 11.320643 2 0.549468 14.951776 3 0.659768 17.953205 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.113260485801777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0636 % Double Excitation Contribution : 13.9364 % ||T1||/||T2|| : 2.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.927701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078887 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106924 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106924 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140135 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081524 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081524 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106067 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144253 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106538 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108195 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.185541 Printed all double excitations greater than 0.074663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6401 % Double Excitation Contribution : 96.3599 % ||T1||/||T2|| : 0.1944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.190786 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432096 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462162 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462162 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8993 Printed all single excitations greater than 0.038158 Printed all double excitations greater than 0.196326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.656670 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242076 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.656670 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.242076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 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= 0.549468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416037 11.320934 2 0.549634 14.956291 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= 0.549634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416037 11.320934 2 0.549633 14.956284 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.223395317597891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0746 % Double Excitation Contribution : 13.9254 % ||T1||/||T2|| : 2.4862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.927760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078775 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106808 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106808 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140040 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081487 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081487 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106068 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144256 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106527 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108209 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.185553 Printed all double excitations greater than 0.074634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6322 % Double Excitation Contribution : 96.3678 % ||T1||/||T2|| : 0.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.190579 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432104 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462184 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462184 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8993 Printed all single excitations greater than 0.038117 Printed all double excitations greater than 0.196334 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416049 11.321263 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.356979893939147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0816 % Double Excitation Contribution : 13.9184 % ||T1||/||T2|| : 2.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.927798 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078723 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106761 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106761 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140003 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081473 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081473 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106028 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144220 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106500 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108210 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.185560 Printed all double excitations greater than 0.074615 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.671374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4196586554 11.4194929101 2 0.5261603598 14.3175517062 3 0.6646898763 18.0871316045 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.353369999309272 @@ 4 2 -7.246868294959783 @@ 4 3 -7.108338778445784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0040 % / 2.0946 % ||T1||/||T2|| : 6.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0104 % / 99.9896 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.420094 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470102 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470102 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2887 % Double Excitation Contribution (+/-): 0.0047 % / 99.7066 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.053728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.654696 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.238818 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.654692 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.238814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.010746 Printed all double excitations greater than 0.199711 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= 0.664690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419658 11.419488 2 0.526171 14.317837 3 0.664701 18.087430 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.108327809913637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0040 % / 2.0946 % ||T1||/||T2|| : 6.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0104 % / 99.9896 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.420094 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470102 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470102 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2887 % Double Excitation Contribution (+/-): 0.0047 % / 99.7066 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.053726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.654696 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.238818 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.654692 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.238814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.010745 Printed all double excitations greater than 0.199711 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= 0.526171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419655 11.419384 2 0.526380 14.323528 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= 0.526380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419655 11.419384 2 0.526380 14.323520 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.246648970439870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0040 % / 2.0946 % ||T1||/||T2|| : 6.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0104 % / 99.9896 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.420068 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470090 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470090 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 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= 0.419655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419652 11.419309 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.353376774028100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0040 % / 2.0946 % ||T1||/||T2|| : 6.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7281398792 Total MP2 energy: -7.7616263462 Total CC2 energy: -7.7617399127 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1289690 | 3.50942 | 28305.422 | 96.90 | | ^1A1 | 2 | 0.2447750 | 6.66067 | 53721.913 | 96.88 | | ^1A1 | 3 | 0.2687525 | 7.31313 | 58984.352 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1086879 | 2.95755 | 23854.226 | 99.53 | | ^3A1 | 2 | 0.2149272 | 5.84847 | 47171.073 | 99.32 | | ^3A1 | 3 | 0.2677188 | 7.28500 | 58757.479 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1758850 | 4.78607 | 38602.286 | 95.84 | | ^1B1 | 2 | 0.2780542 | 7.56624 | 61025.851 | 96.38 | | ^1B1 | 3 | 0.4506233 | 12.26208 | 98900.387 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1467523 | 3.99333 | 32208.401 | 99.53 | | ^3B1 | 2 | 0.2619051 | 7.12680 | 57481.518 | 99.12 | | ^3B1 | 3 | 0.4076143 | 11.09175 | 89460.998 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1758850 | 4.78607 | 38602.286 | 95.84 | | ^1B2 | 2 | 0.2780542 | 7.56624 | 61025.851 | 96.38 | | ^1B2 | 3 | 0.4506233 | 12.26208 | 98900.387 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1467523 | 3.99333 | 32208.401 | 99.53 | | ^3B2 | 2 | 0.2619051 | 7.12680 | 57481.518 | 99.12 | | ^3B2 | 3 | 0.4076143 | 11.09175 | 89460.998 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4315259 | 11.74242 | 94708.982 | 95.51 | | ^1A2 | 2 | 0.7185562 | 19.55291 | 157704.859 | 0.20 | | ^1A2 | 3 | 0.8503258 | 23.13854 | 186624.937 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4278189 | 11.64154 | 93895.398 | 99.45 | | ^3A2 | 2 | 0.7179105 | 19.53534 | 157563.135 | 0.00 | | ^3A2 | 3 | 0.8503286 | 23.13862 | 186625.547 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6327709187 2 ^1A1 -7.5169648656 3 ^1A1 -7.4929874279 1 ^3A1 -7.6530520592 2 ^3A1 -7.5468126892 3 ^3A1 -7.4940211381 1 ^1B1 -7.5858549551 2 ^1B1 -7.4836856728 3 ^1B1 -7.3111165882 1 ^3B1 -7.6149876367 2 ^3B1 -7.4998348448 3 ^3B1 -7.3541256089 1 ^1B2 -7.5858549551 2 ^1B2 -7.4836856728 3 ^1B2 -7.3111165882 1 ^3B2 -7.6149876367 2 ^3B2 -7.4998348448 3 ^3B2 -7.3541256089 1 ^1A2 -7.3302140369 2 ^1A2 -7.0431836962 3 ^1A2 -6.9114141270 1 ^3A2 -7.3339209971 2 ^3A2 -7.0438294400 3 ^3A2 -6.9114113456 Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7617399127 Total CCSD energy: -7.7729439076 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1213537 | 3.30220 | 26634.049 | 91.71 | | ^1A1 | 2 | 0.2351141 | 6.39778 | 51601.569 | 91.90 | | ^1A1 | 3 | 0.2629518 | 7.15528 | 57711.245 | 91.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1077242 | 2.93132 | 23642.731 | 98.83 | | ^3A1 | 2 | 0.2110194 | 5.74213 | 46313.397 | 98.25 | | ^3A1 | 3 | 0.2617028 | 7.12130 | 57437.128 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1668351 | 4.53981 | 36616.071 | 90.29 | | ^1B1 | 2 | 0.2712271 | 7.38046 | 59527.463 | 91.38 | | ^1B1 | 3 | 0.4397205 | 11.96540 | 96507.493 | 90.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1437999 | 3.91299 | 31560.424 | 98.45 | | ^3B1 | 2 | 0.2565761 | 6.98179 | 56311.955 | 97.89 | | ^3B1 | 3 | 0.4017198 | 10.93135 | 88167.306 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1668351 | 4.53981 | 36616.071 | 90.29 | | ^1B2 | 2 | 0.2712271 | 7.38046 | 59527.463 | 91.38 | | ^1B2 | 3 | 0.4397205 | 11.96540 | 96507.493 | 90.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1437999 | 3.91299 | 31560.424 | 98.45 | | ^3B2 | 2 | 0.2565761 | 6.98179 | 56311.955 | 97.89 | | ^3B2 | 3 | 0.4017198 | 10.93135 | 88167.306 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4164279 | 11.33158 | 91395.366 | 86.51 | | ^1A2 | 2 | 0.5558618 | 15.12577 | 121997.566 | 3.37 | | ^1A2 | 3 | 0.6664490 | 18.13500 | 146268.638 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4197172 | 11.42109 | 92117.282 | 97.94 | | ^3A2 | 2 | 0.5326604 | 14.49443 | 116905.454 | 0.00 | | ^3A2 | 3 | 0.6713743 | 18.26902 | 147349.626 | 0.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6515902507 2 ^1A1 -7.5378298554 3 ^1A1 -7.5099921257 1 ^3A1 -7.6652196958 2 ^3A1 -7.5619245416 3 ^3A1 -7.5112410953 1 ^1B1 -7.6061088103 2 ^1B1 -7.5017168262 3 ^1B1 -7.3332234125 1 ^3B1 -7.6291440339 2 ^3B1 -7.5163677604 3 ^3B1 -7.3712240998 1 ^1B2 -7.6061088103 2 ^1B2 -7.5017168262 3 ^1B2 -7.3332234125 1 ^3B2 -7.6291440339 2 ^3B2 -7.5163677604 3 ^3B2 -7.3712240998 1 ^1A2 -7.3565159756 2 ^1A2 -7.2170820932 3 ^1A2 -7.1064949511 1 ^3A2 -7.3532266844 2 ^3A2 -7.2402834610 3 ^3A2 -7.1015696061 Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7729439076 Total CC3 energy: -7.7730286547 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1211144 | 3.29569 | 26581.548 | 91.56 | | ^1A1 | 2 | 0.2350182 | 6.39517 | 51580.530 | 91.79 | | ^1A1 | 3 | 0.2628809 | 7.15335 | 57695.692 | 91.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1077551 | 2.93217 | 23649.511 | 98.81 | | ^3A1 | 2 | 0.2110417 | 5.74274 | 46318.298 | 98.22 | | ^3A1 | 3 | 0.2616373 | 7.11951 | 57422.750 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1666821 | 4.53565 | 36582.496 | 90.15 | | ^1B1 | 2 | 0.2711017 | 7.37705 | 59499.939 | 91.25 | | ^1B1 | 3 | 0.4396386 | 11.96317 | 96489.510 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1437545 | 3.91176 | 31550.457 | 98.42 | | ^3B1 | 2 | 0.2565150 | 6.98013 | 56298.533 | 97.86 | | ^3B1 | 3 | 0.4016456 | 10.92933 | 88151.018 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1666821 | 4.53565 | 36582.496 | 90.15 | | ^1B2 | 2 | 0.2711017 | 7.37705 | 59499.939 | 91.25 | | ^1B2 | 3 | 0.4396386 | 11.96317 | 96489.510 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1437545 | 3.91176 | 31550.457 | 98.42 | | ^3B2 | 2 | 0.2565150 | 6.98013 | 56298.533 | 97.86 | | ^3B2 | 3 | 0.4016456 | 10.92933 | 88151.018 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4160488 | 11.32126 | 91312.148 | 86.08 | | ^1A2 | 2 | 0.5496333 | 14.95628 | 120630.573 | 3.63 | | ^1A2 | 3 | 0.6597682 | 17.95321 | 144802.374 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4196519 | 11.41931 | 92102.941 | 97.90 | | ^3A2 | 2 | 0.5263797 | 14.32352 | 115526.986 | 0.00 | | ^3A2 | 3 | 0.6647008 | 18.08743 | 145884.972 | 0.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6519142116 2 ^1A1 -7.5380104634 3 ^1A1 -7.5101477347 1 ^3A1 -7.6652735542 2 ^3A1 -7.5619869573 3 ^3A1 -7.5113913512 1 ^1B1 -7.6063465350 2 ^1B1 -7.5019269814 3 ^1B1 -7.3333900955 1 ^3B1 -7.6292741957 2 ^3B1 -7.5165136629 3 ^3B1 -7.3713830588 1 ^1B2 -7.6063465350 2 ^1B2 -7.5019269814 3 ^1B2 -7.3333900955 1 ^3B2 -7.6292741957 2 ^3B2 -7.5165136629 3 ^3B2 -7.3713830588 1 ^1A2 -7.3569798939 2 ^1A2 -7.2233953176 3 ^1A2 -7.1132604858 1 ^3A2 -7.3533767740 2 ^3A2 -7.2466489704 3 ^3A2 -7.1083278099 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 210.584 32.732 Date and time (Linux) : Wed Oct 9 17:19:32 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 31 seconds Total wall time used in DALTON: 32.77 seconds Date and time (Linux) : Wed Oct 9 17:19:32 2019 Host name : nazare063.cluster