************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:21:20 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 -0.21352677 Isotope 1 1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.713171 0.000000 1.000000 0.000000 IC 0.713171 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 708636.94 MHz ( 23.637584 cm-1) @ Nuclear repulsion energy : 1.764705882353 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 0.84589292 2.15004521 7.17177885 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.536302 -0.541237 -0.158663 -0.067799 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:21 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.78898103622 5.59D-01 -7.79D+00 2 0 0 0 Virial theorem: -V/T = 1.891799 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.81650051452 1.49D-01 -2.75D-02 2 0 0 0 Virial theorem: -V/T = 1.919579 @ MULPOP Li -0.20; H 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.82038313754 4.38D-02 -3.88D-03 2 0 0 0 Virial theorem: -V/T = 1.925263 @ MULPOP Li -0.38; H 0.38; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.82120679283 1.51D-02 -8.24D-04 2 0 0 0 Virial theorem: -V/T = 1.926428 @ MULPOP Li -0.40; H 0.40; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.82135429471 3.40D-03 -1.48D-04 2 0 0 0 Virial theorem: -V/T = 1.926743 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 6 -7.82136285223 4.28D-04 -8.56D-06 2 0 0 0 Virial theorem: -V/T = 1.926779 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 7 -7.82136295746 3.71D-05 -1.05D-07 2 0 0 0 Virial theorem: -V/T = 1.926795 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 8 -7.82136295793 5.17D-06 -4.66D-10 2 0 0 0 Virial theorem: -V/T = 1.926795 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 9 -7.82136295793 6.90D-07 -7.09D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.821362957932 6.90D-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 -2.46046339 -0.31954213 0.00755213 0.09229975 0.14616620 0.34206361 0.37672762 0.66466912 0.89481646 1.55070806 2.69318404 2 B1 0.04622549 0.18245516 0.37223461 1.76125840 3 B2 0.04622549 0.18245516 0.37223461 1.76125840 4 A2 0.37672762 E(LUMO) : 0.00755213 au (symmetry 1) - E(HOMO) : -0.31954213 au (symmetry 1) ------------------------------------------ gap : 0.32709426 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.821362957932 @ Nuclear repulsion: 1.764705882353 @ Electronic energy: -9.586068840285 @ Final gradient norm: 0.000000690298 Date and time (Linux) : Wed Oct 9 17:21:21 2019 Host name : nazare064.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 0.9856 -0.0172 -0.0377 0.0562 -0.0871 0.0231 -0.0000 2 Li :s -0.0182 0.6505 0.0547 0.1709 -0.5993 0.0221 -0.0000 3 Li :s -0.0012 -0.0098 0.8948 -0.7565 1.4445 -0.2894 0.0000 4 Li :pz -0.0091 0.5104 -0.1350 0.4976 0.9639 0.2014 0.0000 5 Li :pz 0.0039 -0.0719 -0.5082 -1.0677 -0.4075 -0.1678 -0.0000 6 Li :dxx 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 -0.5000 7 Li :dyy 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 0.5000 8 Li :dzz 0.0020 0.0335 0.0047 0.0415 -0.1592 -0.4718 0.0000 9 H :s 0.0507 0.8554 -0.1650 0.1812 -0.0930 -0.2043 0.0000 10 H :s -0.0232 -0.5694 -0.0947 0.0699 -0.4547 0.2659 -0.0000 11 H :pz -0.0044 -0.0320 0.0176 -0.0166 0.0536 0.0237 -0.0000 Orbital 8 9 10 11 1 Li :s 0.3175 0.2983 -2.7089 5.0405 2 Li :s 2.1269 1.5053 -7.2153 11.4026 3 Li :s 0.5886 0.1812 0.8897 -1.1967 4 Li :pz -0.6261 0.0294 -2.8434 4.0285 5 Li :pz 0.2529 -0.2837 0.4181 -0.5890 6 Li :dxx -0.6813 -0.6852 0.9909 -1.5370 7 Li :dyy -0.6813 -0.6852 0.9909 -1.5370 8 Li :dzz -0.9697 -0.5848 0.0414 -0.5736 9 H :s 0.9797 -2.3449 0.5285 -0.3438 10 H :s -0.4853 3.0076 4.5227 -7.2112 11 H :pz 0.0183 0.1633 0.8258 0.8529 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0538 1.2764 0.1264 -0.4342 2 Li :px 0.9630 -0.8504 -0.0340 0.1831 3 Li :dxz -0.0528 -0.0905 1.0004 -0.3341 4 H :px 0.0145 -0.0006 -0.0184 1.1154 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0538 1.2764 0.1264 -0.4342 2 Li :py 0.9630 -0.8504 -0.0340 0.1831 3 Li :dyz -0.0528 -0.0905 1.0004 -0.3341 4 H :py 0.0145 -0.0006 -0.0184 1.1154 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:21 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4605 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.8462740690091852 Iter. 1: Coupled cluster CC2 energy : -7.8462732654770004 Iter. 2: Coupled cluster CC2 energy : -7.8463296545613668 Iter. 3: Coupled cluster CC2 energy : -7.8463367841220029 Iter. 4: Coupled cluster CC2 energy : -7.8463355589653005 Iter. 5: Coupled cluster CC2 energy : -7.8463357902887045 Iter. 6: Coupled cluster CC2 energy : -7.8463358122676841 Iter. 7: Coupled cluster CC2 energy : -7.8463358147171620 CC2 energy converged to within 0.10D-07 is -7.846335814717 Final 2-norm of the CC vector function: 1.31415817D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8213629579 Total MP2 energy: -7.8462740690 Total CC2 energy: -7.8463358147 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427823964 3.8853066469 2 0.2521095364 6.8602494580 3 0.2800845315 7.6214877977 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.703553418314455 @@ 1 2 -7.594226278315491 @@ 1 3 -7.566251283224393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7719 % Double Excitation Contribution : 3.2281 % ||T1||/||T2|| : 5.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.912237 | | 1 1 | 3 1 | 3 | | -0.327429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075434 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102315 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076279 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.057120 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.048347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9239 % Double Excitation Contribution : 3.0761 % ||T1||/||T2|| : 5.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.965642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050202 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114519 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.035602 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054241 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.070491 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.052477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2093 % Double Excitation Contribution : 3.7907 % ||T1||/||T2|| : 5.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.341919 | | 1 1 | 3 1 | 3 | | 0.908120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042257 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.048053 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084132 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097998 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.076682 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.058811 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038940 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1226825753 3.3383626916 2 0.2220951641 6.0435168422 3 0.2794800111 7.6050379612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.723653239443601 @@ 1 2 -7.624240650593038 @@ 1 3 -7.566855803611181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5310 % Double Excitation Contribution (+/-): 0.0000 % / 0.4690 % ||T1||/||T2|| : 14.5683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.870244 | | 1 1 | 2 1 | 2 | | -0.354580 | | 1 1 | 3 1 | 3 | | -0.287191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033260 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034272 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027964 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3368 % Double Excitation Contribution (+/-): 0.0000 % / 0.6632 % ||T1||/||T2|| : 12.2385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.302381 | | 1 1 | 2 1 | 2 | | 0.897710 | | 1 1 | 3 1 | 3 | | -0.253456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052287 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016505 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026490 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.036741 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.028768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1061 % Double Excitation Contribution (+/-): 0.0000 % / 0.8939 % ||T1||/||T2|| : 10.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.361895 | | 1 1 | 3 1 | 3 | | 0.912274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037949 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.032242 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.046946 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.037565 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.031445 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.026080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855544201 5.0491926162 2 0.2887484858 7.8572459873 3 0.4582550303 12.4697536944 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.660781394652086 @@ 2 2 -7.557587328912109 @@ 2 3 -7.388080784463314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8215 % Double Excitation Contribution : 4.1785 % ||T1||/||T2|| : 4.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.887906 | | 2 1 | 2 1 | 2 | | 0.410410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086439 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.109087 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080562 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.068271 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.055532 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3954 % Double Excitation Contribution : 3.6046 % ||T1||/||T2|| : 5.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.407206 | | 2 1 | 2 1 | 2 | | 0.893234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.043730 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071711 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.041733 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067945 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.077741 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.081613 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.048528 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.056440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution : 2.9579 % ||T1||/||T2|| : 5.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.984436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.034608 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.051988 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084641 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.064125 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.077480 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.064996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034397 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585621678 4.3146960694 2 0.2719937707 7.4013269963 3 0.4152820100 11.3003983284 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.687773646908662 @@ 2 2 -7.574342044051042 @@ 2 3 -7.431053804760423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5171 % Double Excitation Contribution (+/-): 0.0000 % / 0.4829 % ||T1||/||T2|| : 14.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.793331 | | 2 1 | 2 1 | 2 | | 0.573741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024167 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037035 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025837 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027143 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1486 % Double Excitation Contribution (+/-): 0.0000 % / 0.8514 % ||T1||/||T2|| : 10.7915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592608 | | 2 1 | 2 1 | 2 | | 0.783345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029788 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042496 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027890 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028610 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021823 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026277 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036245 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024292 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.023205 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.018994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.0000 % / 0.5605 % ||T1||/||T2|| : 13.3196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.234807 | | 2 1 | 3 1 | 3 | | 0.966415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017228 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016908 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031193 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037151 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030246 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.022922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014973 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855544201 5.0491926162 2 0.2887484858 7.8572459873 3 0.4582550303 12.4697536944 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.660781394652086 @@ 3 2 -7.557587328912107 @@ 3 3 -7.388080784463314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8215 % Double Excitation Contribution : 4.1785 % ||T1||/||T2|| : 4.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.887906 | | 3 1 | 2 1 | 2 | | 0.410410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086439 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.109087 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080562 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.068271 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.055532 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3954 % Double Excitation Contribution : 3.6046 % ||T1||/||T2|| : 5.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.407206 | | 3 1 | 2 1 | 2 | | 0.893234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.043730 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071711 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.041733 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067945 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.077741 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.081613 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.048528 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.056440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution : 2.9579 % ||T1||/||T2|| : 5.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.984436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.034608 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.051988 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084641 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.064125 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.077480 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.064996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585621678 4.3146960694 2 0.2719937707 7.4013269963 3 0.4152820100 11.3003983284 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.687773646908662 @@ 3 2 -7.574342044051042 @@ 3 3 -7.431053804760423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5171 % Double Excitation Contribution (+/-): 0.0000 % / 0.4829 % ||T1||/||T2|| : 14.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.793331 | | 3 1 | 2 1 | 2 | | 0.573741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024167 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037035 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025837 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027143 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1486 % Double Excitation Contribution (+/-): 0.0000 % / 0.8514 % ||T1||/||T2|| : 10.7915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592608 | | 3 1 | 2 1 | 2 | | 0.783345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029788 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042496 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027890 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028610 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021823 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026277 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036245 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024292 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.023205 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.018994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.0000 % / 0.5605 % ||T1||/||T2|| : 13.3196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.234807 | | 3 1 | 3 1 | 3 | | 0.966415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017228 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016908 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031193 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037151 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030246 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.022922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4413389169 12.0094428344 2 0.7321188125 19.9219662940 3 0.8677649162 23.6130845384 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.404996897825378 @@ 4 2 -7.114217002227103 @@ 4 3 -6.978570898525555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6160 % Double Excitation Contribution : 4.3840 % ||T1||/||T2|| : 4.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045968 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.045070 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.045070 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.060088 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.076918 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.092291 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.091566 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.064267 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.057329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.195567 Printed all double excitations greater than 0.041876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1826 % Double Excitation Contribution : 99.8174 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.042732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.042732 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707102 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4380240591 11.9192409666 2 0.7315352428 19.9060865560 3 0.8677673156 23.6131498300 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.408311755571146 @@ 4 2 -7.114800571879356 @@ 4 3 -6.978568499102729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4438 % Double Excitation Contribution (+/-): 0.0000 % / 0.5562 % ||T1||/||T2|| : 13.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997215 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029524 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041000 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.033623 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.029286 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.027920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0023 % Double Excitation Contribution (+/-): 0.0000 % / 99.9977 % ||T1||/||T2|| : 0.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.004766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999988 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004766 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.8463358147171620 Iter. 1: Coupled cluster CCSD energy : -7.8530955156637505 Iter. 2: Coupled cluster CCSD energy : -7.8561452361883202 Iter. 3: Coupled cluster CCSD energy : -7.8562637505399566 Iter. 4: Coupled cluster CCSD energy : -7.8563168992290384 Iter. 5: Coupled cluster CCSD energy : -7.8563150774933401 Iter. 6: Coupled cluster CCSD energy : -7.8563154692809842 Iter. 7: Coupled cluster CCSD energy : -7.8563179189167176 Iter. 8: Coupled cluster CCSD energy : -7.8563182615903830 Iter. 9: Coupled cluster CCSD energy : -7.8563181381460021 Iter. 10: Coupled cluster CCSD energy : -7.8563180622986994 Iter. 11: Coupled cluster CCSD energy : -7.8563180554631016 CCSD energy converged to within 0.10D-07 is -7.856318055463 Final 2-norm of the CC vector function: 3.28359378D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8463358147 Total CCSD energy: -7.8563180555 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1340592463 3.6479376572 2 0.2418544206 6.5811935626 3 0.2736084409 7.4452644091 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.722258809189549 @@ 1 2 -7.614463634833575 @@ 1 3 -7.582709614537112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4771 % Double Excitation Contribution : 8.5229 % ||T1||/||T2|| : 3.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.884931 | | 1 1 | 3 1 | 3 | | -0.318442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0691 % Double Excitation Contribution : 7.9309 % ||T1||/||T2|| : 3.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.934011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.341326 | | 1 1 | 3 1 | 3 | | 0.880052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101165 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.061933 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145010 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.114407 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.101429 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.105932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057135 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208586055 3.2887299502 2 0.2178018094 5.9266887183 3 0.2726842237 7.4201151782 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.735459449930153 @@ 1 2 -7.638516246021531 @@ 1 3 -7.583633831795430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution (+/-): 0.0000 % / 1.2105 % ||T1||/||T2|| : 9.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878454 | | 1 1 | 2 1 | 2 | | -0.323628 | | 1 1 | 3 1 | 3 | | -0.294213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3115 % Double Excitation Contribution (+/-): 0.0000 % / 1.6885 % ||T1||/||T2|| : 7.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.250861 | | 1 1 | 2 1 | 2 | | 0.910974 | | 1 1 | 3 1 | 3 | | -0.246525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8088 % Double Excitation Contribution (+/-): 0.0000 % / 2.1912 % ||T1||/||T2|| : 6.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.361019 | | 1 1 | 3 1 | 3 | | 0.903921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043567 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055754 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029814 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072434 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056625 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052928 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.052879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029606 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1760407261 4.7903118342 2 0.2811219765 7.6497181124 3 0.4471100563 12.1664835252 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.680277329373549 @@ 2 2 -7.575196078964667 @@ 2 3 -7.409207999195123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.857414 | | 2 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.412636 | | 2 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1171 % Double Excitation Contribution : 8.8829 % ||T1||/||T2|| : 3.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.952973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059608 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1546214639 4.2074640603 2 0.2661523095 7.2423727531 3 0.4087897871 11.1237359573 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.701696591599744 @@ 2 2 -7.590165745929553 @@ 2 3 -7.447528268386484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.800850 | | 2 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.567144 | | 2 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1070 % Double Excitation Contribution (+/-): 0.0000 % / 1.8930 % ||T1||/||T2|| : 7.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.211023 | | 2 1 | 3 1 | 3 | | 0.965281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027517 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1760407261 4.7903118342 2 0.2811219765 7.6497181124 3 0.4471100563 12.1664835252 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.680277329373549 @@ 3 2 -7.575196078964668 @@ 3 3 -7.409207999195122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.857414 | | 3 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.412636 | | 3 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1171 % Double Excitation Contribution : 8.8829 % ||T1||/||T2|| : 3.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.952973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059608 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1546214639 4.2074640603 2 0.2661523095 7.2423727531 3 0.4087897871 11.1237359573 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.701696591599744 @@ 3 2 -7.590165745929554 @@ 3 3 -7.447528268386484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.800850 | | 3 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.567144 | | 3 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1070 % Double Excitation Contribution (+/-): 0.0000 % / 1.8930 % ||T1||/||T2|| : 7.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.211023 | | 3 1 | 3 1 | 3 | | 0.965281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4270761124 11.6213321802 2 0.5850105962 15.9189480989 3 0.6933500475 18.8670145340 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.429241943107385 @@ 4 2 -7.271307459307556 @@ 4 3 -7.162968007981848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9141 % Double Excitation Contribution : 12.0859 % ||T1||/||T2|| : 2.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.937625 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.937625 Printed all double excitations greater than 0.069529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2062 % Double Excitation Contribution : 97.7938 % ||T1||/||T2|| : 0.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.148534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.148534 Printed all double excitations greater than 0.197781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.649112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263563 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.649113 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.263562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4291681171 11.6782585257 2 0.5636067086 15.3365186905 3 0.6983041965 19.0018237876 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.427149938340992 @@ 4 2 -7.292711346882364 @@ 4 3 -7.158013858918173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.0000 % / 2.0530 % ||T1||/||T2|| : 6.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2564 % Double Excitation Contribution (+/-): 0.0000 % / 99.7436 % ||T1||/||T2|| : 0.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.050631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.647305 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.260270 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.647308 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.260265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.010126 Printed all double excitations greater than 0.199743 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.8563180554631016 Iter. 1: Coupled cluster CC3 energy : -7.8563180594067772 CC3 energy converged to within 0.10D-07 is -7.856318059407 Final 2-norm of the CC vector function: 1.42637895D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8563180555 Total CC3 energy: -7.8563180594 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.273608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1340592482 3.6479377100 2 0.2418544157 6.5811934282 3 0.2736084433 7.4452644728 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.722258811192877 @@ 1 2 -7.614463643716651 @@ 1 3 -7.582709616141223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4771 % Double Excitation Contribution : 8.5229 % ||T1||/||T2|| : 3.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.884931 | | 1 1 | 3 1 | 3 | | -0.318442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0691 % Double Excitation Contribution : 7.9309 % ||T1||/||T2|| : 3.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.934011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.341326 | | 1 1 | 3 1 | 3 | | 0.880052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101165 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.061933 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145010 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.114407 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.101429 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.105932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057135 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= 0.273608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134059 3.647938 2 0.241854 6.581193 3 0.273608 7.445264 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 -7.582709616141222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4771 % Double Excitation Contribution : 8.5229 % ||T1||/||T2|| : 3.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.884931 | | 1 1 | 3 1 | 3 | | -0.318442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0691 % Double Excitation Contribution : 7.9309 % ||T1||/||T2|| : 3.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.934011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.341326 | | 1 1 | 3 1 | 3 | | 0.880052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101165 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.061933 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145010 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.114407 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.101429 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.105932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057135 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= 0.241854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134059 3.647938 2 0.241854 6.581193 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 -7.614463643716652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4771 % Double Excitation Contribution : 8.5229 % ||T1||/||T2|| : 3.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.884931 | | 1 1 | 3 1 | 3 | | -0.318442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0691 % Double Excitation Contribution : 7.9309 % ||T1||/||T2|| : 3.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.934011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056324 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134059 3.647938 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.722258811192877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4771 % Double Excitation Contribution : 8.5229 % ||T1||/||T2|| : 3.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.884931 | | 1 1 | 3 1 | 3 | | -0.318442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058388 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.272684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208586068 3.2887299852 2 0.2178018140 5.9266888413 3 0.2726842236 7.4201151771 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.735459452588208 @@ 1 2 -7.638516245445349 @@ 1 3 -7.583633835779196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution (+/-): 0.0000 % / 1.2105 % ||T1||/||T2|| : 9.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878454 | | 1 1 | 2 1 | 2 | | -0.323628 | | 1 1 | 3 1 | 3 | | -0.294213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3115 % Double Excitation Contribution (+/-): 0.0000 % / 1.6885 % ||T1||/||T2|| : 7.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.250861 | | 1 1 | 2 1 | 2 | | 0.910974 | | 1 1 | 3 1 | 3 | | -0.246525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8088 % Double Excitation Contribution (+/-): 0.0000 % / 2.1912 % ||T1||/||T2|| : 6.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.361019 | | 1 1 | 3 1 | 3 | | 0.903921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043567 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055754 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029814 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072434 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056625 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052928 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.052879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029606 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= 0.272684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120859 3.288730 2 0.217802 5.926689 3 0.272684 7.420115 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 -7.583633835779197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution (+/-): 0.0000 % / 1.2105 % ||T1||/||T2|| : 9.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878454 | | 1 1 | 2 1 | 2 | | -0.323628 | | 1 1 | 3 1 | 3 | | -0.294213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3115 % Double Excitation Contribution (+/-): 0.0000 % / 1.6885 % ||T1||/||T2|| : 7.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.250861 | | 1 1 | 2 1 | 2 | | 0.910974 | | 1 1 | 3 1 | 3 | | -0.246525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8088 % Double Excitation Contribution (+/-): 0.0000 % / 2.1912 % ||T1||/||T2|| : 6.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.361019 | | 1 1 | 3 1 | 3 | | 0.903921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043567 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055754 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029814 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072434 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056625 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052928 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.052879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029606 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= 0.217802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120859 3.288730 2 0.217802 5.926689 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.638516245445349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution (+/-): 0.0000 % / 1.2105 % ||T1||/||T2|| : 9.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878454 | | 1 1 | 2 1 | 2 | | -0.323628 | | 1 1 | 3 1 | 3 | | -0.294213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3115 % Double Excitation Contribution (+/-): 0.0000 % / 1.6885 % ||T1||/||T2|| : 7.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.250861 | | 1 1 | 2 1 | 2 | | 0.910974 | | 1 1 | 3 1 | 3 | | -0.246525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025988 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120859 3.288730 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.735459452588208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution (+/-): 0.0000 % / 1.2105 % ||T1||/||T2|| : 9.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878454 | | 1 1 | 2 1 | 2 | | -0.323628 | | 1 1 | 3 1 | 3 | | -0.294213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.447110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1760407282 4.7903118919 2 0.2811219789 7.6497181781 3 0.4471100584 12.1664835822 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.680277331195977 @@ 2 2 -7.575196080493987 @@ 2 3 -7.409208001047553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.857414 | | 2 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.412636 | | 2 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1171 % Double Excitation Contribution : 8.8829 % ||T1||/||T2|| : 3.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.952973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059608 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= 0.447110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176041 4.790312 2 0.281122 7.649718 3 0.447110 12.166484 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 -7.409208001047553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.857414 | | 2 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.412636 | | 2 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1171 % Double Excitation Contribution : 8.8829 % ||T1||/||T2|| : 3.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.952973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059608 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= 0.281122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176041 4.790312 2 0.281122 7.649718 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.575196080493987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.857414 | | 2 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.412636 | | 2 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176041 4.790312 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.680277331195977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.857414 | | 2 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.408790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1546214647 4.2074640831 2 0.2661523092 7.2423727429 3 0.4087897878 11.1237359767 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.701696594705827 @@ 2 2 -7.590165750248383 @@ 2 3 -7.447528271615131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.800850 | | 2 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.567144 | | 2 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1070 % Double Excitation Contribution (+/-): 0.0000 % / 1.8930 % ||T1||/||T2|| : 7.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.211023 | | 2 1 | 3 1 | 3 | | 0.965281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027517 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= 0.408790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154621 4.207464 2 0.266152 7.242373 3 0.408790 11.123736 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 -7.447528271615131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.800850 | | 2 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.567144 | | 2 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1070 % Double Excitation Contribution (+/-): 0.0000 % / 1.8930 % ||T1||/||T2|| : 7.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.211023 | | 2 1 | 3 1 | 3 | | 0.965281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027517 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= 0.266152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154621 4.207464 2 0.266152 7.242373 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.590165750248383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.800850 | | 2 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.567144 | | 2 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154621 4.207464 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.701696594705827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.800850 | | 2 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.447110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1760407282 4.7903118919 2 0.2811219789 7.6497181781 3 0.4471100584 12.1664835822 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.680277331195977 @@ 3 2 -7.575196080493988 @@ 3 3 -7.409208001047554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.857414 | | 3 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.412636 | | 3 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1171 % Double Excitation Contribution : 8.8829 % ||T1||/||T2|| : 3.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.952973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059608 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= 0.447110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176041 4.790312 2 0.281122 7.649718 3 0.447110 12.166484 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 -7.409208001047554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.857414 | | 3 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.412636 | | 3 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1171 % Double Excitation Contribution : 8.8829 % ||T1||/||T2|| : 3.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.952973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059608 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= 0.281122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176041 4.790312 2 0.281122 7.649718 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.575196080493988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.857414 | | 3 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4281 % Double Excitation Contribution : 8.5719 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.412636 | | 3 1 | 2 1 | 2 | | 0.862398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176041 4.790312 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.680277331195977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4473 % Double Excitation Contribution : 9.5527 % ||T1||/||T2|| : 3.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.857414 | | 3 1 | 2 1 | 2 | | 0.409137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.408790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1546214647 4.2074640831 2 0.2661523092 7.2423727429 3 0.4087897878 11.1237359767 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.701696594705828 @@ 3 2 -7.590165750248383 @@ 3 3 -7.447528271615131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.800850 | | 3 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.567144 | | 3 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1070 % Double Excitation Contribution (+/-): 0.0000 % / 1.8930 % ||T1||/||T2|| : 7.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.211023 | | 3 1 | 3 1 | 3 | | 0.965281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027517 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= 0.408790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154621 4.207464 2 0.266152 7.242373 3 0.408790 11.123736 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 -7.447528271615131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.800850 | | 3 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.567144 | | 3 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1070 % Double Excitation Contribution (+/-): 0.0000 % / 1.8930 % ||T1||/||T2|| : 7.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.211023 | | 3 1 | 3 1 | 3 | | 0.965281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027517 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= 0.266152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154621 4.207464 2 0.266152 7.242373 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.590165750248384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.800850 | | 3 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.567144 | | 3 1 | 2 1 | 2 | | 0.795732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154621 4.207464 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.701696594705828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.0000 % / 1.5958 % ||T1||/||T2|| : 7.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.800850 | | 3 1 | 2 1 | 2 | | 0.557317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.693350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4270761147 11.6213322450 2 0.5850105999 15.9189482004 3 0.6933500514 18.8670146413 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.429241944669598 @@ 4 2 -7.271307459521821 @@ 4 3 -7.162968007981880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9141 % Double Excitation Contribution : 12.0859 % ||T1||/||T2|| : 2.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.937625 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.937625 Printed all double excitations greater than 0.069529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2062 % Double Excitation Contribution : 97.7938 % ||T1||/||T2|| : 0.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.148534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.148534 Printed all double excitations greater than 0.197781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.649112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263563 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.649113 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.263562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 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= 0.693350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427076 11.621332 2 0.585011 15.918948 3 0.693350 18.867015 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.162968007981880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9141 % Double Excitation Contribution : 12.0859 % ||T1||/||T2|| : 2.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.937625 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.937625 Printed all double excitations greater than 0.069529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2062 % Double Excitation Contribution : 97.7938 % ||T1||/||T2|| : 0.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.148534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.029707 Printed all double excitations greater than 0.197781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.649112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263563 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.649113 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.263562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 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= 0.585011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427076 11.621332 2 0.585011 15.918948 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.271307459521821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9141 % Double Excitation Contribution : 12.0859 % ||T1||/||T2|| : 2.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.937625 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.937625 Printed all double excitations greater than 0.069529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2062 % Double Excitation Contribution : 97.7938 % ||T1||/||T2|| : 0.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.148534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.029707 Printed all double excitations greater than 0.197781 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427076 11.621332 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.429241944669598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9141 % Double Excitation Contribution : 12.0859 % ||T1||/||T2|| : 2.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.937625 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.937625 Printed all double excitations greater than 0.069529 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.698304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4291681176 11.6782585393 2 0.5636067125 15.3365187978 3 0.6983042005 19.0018238957 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.427149941785254 @@ 4 2 -7.292711346882397 @@ 4 3 -7.158013858891468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.0000 % / 2.0530 % ||T1||/||T2|| : 6.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989682 Printed all double excitations greater than 0.028657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2564 % Double Excitation Contribution (+/-): 0.0000 % / 99.7436 % ||T1||/||T2|| : 0.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.050631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.647305 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.260270 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.647308 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.260265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.010126 Printed all double excitations greater than 0.199743 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= 0.698304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429168 11.678259 2 0.563607 15.336519 3 0.698304 19.001824 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.158013858891468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.0000 % / 2.0530 % ||T1||/||T2|| : 6.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989682 Printed all double excitations greater than 0.028657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2564 % Double Excitation Contribution (+/-): 0.0000 % / 99.7436 % ||T1||/||T2|| : 0.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.050631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.647305 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.260270 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.647308 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.260265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.010126 Printed all double excitations greater than 0.199743 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= 0.563607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429168 11.678259 2 0.563607 15.336519 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.292711346882397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.0000 % / 2.0530 % ||T1||/||T2|| : 6.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989682 Printed all double excitations greater than 0.028657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 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= 0.429168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429168 11.678259 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.427149941785254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.0000 % / 2.0530 % ||T1||/||T2|| : 6.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.989682 Printed all double excitations greater than 0.028657 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8213629579 Total MP2 energy: -7.8462740690 Total CC2 energy: -7.8463358147 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1427824 | 3.88531 | 31337.114 | 96.77 | | ^1A1 | 2 | 0.2521095 | 6.86025 | 55331.647 | 96.92 | | ^1A1 | 3 | 0.2800845 | 7.62149 | 61471.449 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1226826 | 3.33836 | 26925.713 | 99.53 | | ^3A1 | 2 | 0.2220952 | 6.04352 | 48744.254 | 99.34 | | ^3A1 | 3 | 0.2794800 | 7.60504 | 61338.772 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1855544 | 5.04919 | 40724.488 | 95.82 | | ^1B1 | 2 | 0.2887485 | 7.85725 | 63372.967 | 96.40 | | ^1B1 | 3 | 0.4582550 | 12.46975 | 100575.353 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1585622 | 4.31470 | 34800.373 | 99.52 | | ^3B1 | 2 | 0.2719938 | 7.40133 | 59695.732 | 99.15 | | ^3B1 | 3 | 0.4152820 | 11.30040 | 91143.865 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1855544 | 5.04919 | 40724.488 | 95.82 | | ^1B2 | 2 | 0.2887485 | 7.85725 | 63372.967 | 96.40 | | ^1B2 | 3 | 0.4582550 | 12.46975 | 100575.353 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1585622 | 4.31470 | 34800.373 | 99.52 | | ^3B2 | 2 | 0.2719938 | 7.40133 | 59695.732 | 99.15 | | ^3B2 | 3 | 0.4152820 | 11.30040 | 91143.865 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4413389 | 12.00944 | 96862.695 | 95.62 | | ^1A2 | 2 | 0.7321188 | 19.92197 | 160681.505 | 0.18 | | ^1A2 | 3 | 0.8677649 | 23.61308 | 190452.383 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4380241 | 11.91924 | 96135.168 | 99.44 | | ^3A2 | 2 | 0.7315352 | 19.90609 | 160553.426 | 0.00 | | ^3A2 | 3 | 0.8677673 | 23.61315 | 190452.910 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7035534183 2 ^1A1 -7.5942262783 3 ^1A1 -7.5662512832 1 ^3A1 -7.7236532394 2 ^3A1 -7.6242406506 3 ^3A1 -7.5668558036 1 ^1B1 -7.6607813947 2 ^1B1 -7.5575873289 3 ^1B1 -7.3880807845 1 ^3B1 -7.6877736469 2 ^3B1 -7.5743420441 3 ^3B1 -7.4310538048 1 ^1B2 -7.6607813947 2 ^1B2 -7.5575873289 3 ^1B2 -7.3880807845 1 ^3B2 -7.6877736469 2 ^3B2 -7.5743420441 3 ^3B2 -7.4310538048 1 ^1A2 -7.4049968978 2 ^1A2 -7.1142170022 3 ^1A2 -6.9785708985 1 ^3A2 -7.4083117556 2 ^3A2 -7.1148005719 3 ^3A2 -6.9785684991 Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8463358147 Total CCSD energy: -7.8563180555 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1340592 | 3.64794 | 29422.603 | 91.48 | | ^1A1 | 2 | 0.2418544 | 6.58119 | 53080.909 | 92.07 | | ^1A1 | 3 | 0.2736084 | 7.44526 | 60050.111 | 91.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1208586 | 3.28873 | 26525.398 | 98.79 | | ^3A1 | 2 | 0.2178018 | 5.92669 | 47801.971 | 98.31 | | ^3A1 | 3 | 0.2726842 | 7.42012 | 59847.269 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1760407 | 4.79031 | 38636.473 | 90.45 | | ^1B1 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 | | ^1B1 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1546215 | 4.20746 | 33935.488 | 98.40 | | ^3B1 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 | | ^3B1 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1760407 | 4.79031 | 38636.473 | 90.45 | | ^1B2 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 | | ^1B2 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1546215 | 4.20746 | 33935.488 | 98.40 | | ^3B2 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 | | ^3B2 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4270761 | 11.62133 | 93732.371 | 87.91 | | ^1A2 | 2 | 0.5850106 | 15.91895 | 128394.984 | 2.21 | | ^1A2 | 3 | 0.6933500 | 18.86701 | 152172.745 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4291681 | 11.67826 | 94191.513 | 97.95 | | ^3A2 | 2 | 0.5636067 | 15.33652 | 123697.373 | 0.00 | | ^3A2 | 3 | 0.6983042 | 19.00182 | 153260.055 | 0.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7222588092 2 ^1A1 -7.6144636348 3 ^1A1 -7.5827096145 1 ^3A1 -7.7354594499 2 ^3A1 -7.6385162460 3 ^3A1 -7.5836338318 1 ^1B1 -7.6802773294 2 ^1B1 -7.5751960790 3 ^1B1 -7.4092079992 1 ^3B1 -7.7016965916 2 ^3B1 -7.5901657459 3 ^3B1 -7.4475282684 1 ^1B2 -7.6802773294 2 ^1B2 -7.5751960790 3 ^1B2 -7.4092079992 1 ^3B2 -7.7016965916 2 ^3B2 -7.5901657459 3 ^3B2 -7.4475282684 1 ^1A2 -7.4292419431 2 ^1A2 -7.2713074593 3 ^1A2 -7.1629680080 1 ^3A2 -7.4271499383 2 ^3A2 -7.2927113469 3 ^3A2 -7.1580138589 Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8563180555 Total CC3 energy: -7.8563180594 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1340592 | 3.64794 | 29422.604 | 91.48 | | ^1A1 | 2 | 0.2418544 | 6.58119 | 53080.908 | 92.07 | | ^1A1 | 3 | 0.2736084 | 7.44526 | 60050.112 | 91.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1208586 | 3.28873 | 26525.398 | 98.79 | | ^3A1 | 2 | 0.2178018 | 5.92669 | 47801.972 | 98.31 | | ^3A1 | 3 | 0.2726842 | 7.42012 | 59847.269 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1760407 | 4.79031 | 38636.474 | 90.45 | | ^1B1 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 | | ^1B1 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1546215 | 4.20746 | 33935.489 | 98.40 | | ^3B1 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 | | ^3B1 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1760407 | 4.79031 | 38636.474 | 90.45 | | ^1B2 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 | | ^1B2 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1546215 | 4.20746 | 33935.489 | 98.40 | | ^3B2 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 | | ^3B2 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4270761 | 11.62133 | 93732.372 | 87.91 | | ^1A2 | 2 | 0.5850106 | 15.91895 | 128394.985 | 2.21 | | ^1A2 | 3 | 0.6933501 | 18.86701 | 152172.746 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4291681 | 11.67826 | 94191.514 | 97.95 | | ^3A2 | 2 | 0.5636067 | 15.33652 | 123697.374 | 0.00 | | ^3A2 | 3 | 0.6983042 | 19.00182 | 153260.056 | 0.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7222588112 2 ^1A1 -7.6144636437 3 ^1A1 -7.5827096161 1 ^3A1 -7.7354594526 2 ^3A1 -7.6385162454 3 ^3A1 -7.5836338358 1 ^1B1 -7.6802773312 2 ^1B1 -7.5751960805 3 ^1B1 -7.4092080010 1 ^3B1 -7.7016965947 2 ^3B1 -7.5901657502 3 ^3B1 -7.4475282716 1 ^1B2 -7.6802773312 2 ^1B2 -7.5751960805 3 ^1B2 -7.4092080010 1 ^3B2 -7.7016965947 2 ^3B2 -7.5901657502 3 ^3B2 -7.4475282716 1 ^1A2 -7.4292419447 2 ^1A2 -7.2713074595 3 ^1A2 -7.1629680080 1 ^3A2 -7.4271499418 2 ^3A2 -7.2927113469 3 ^3A2 -7.1580138589 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 116.312 16.198 Date and time (Linux) : Wed Oct 9 17:21:37 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 56 seconds Total wall time used in DALTON: 16.26 seconds Date and time (Linux) : Wed Oct 9 17:21:37 2019 Host name : nazare064.cluster