************************************************************************ *************** 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 17:19:51 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.25120796 Isotope 1 1 : 0.00000000 0.00000000 1.74879204 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2512079643 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.987087 0.000000 1.000000 0.000000 IC 0.987087 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 511990.19 MHz ( 17.078155 cm-1) @ Nuclear repulsion energy : 1.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.99516814 2.52946495 8.43738688 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.513478 -0.562599 -0.161722 -0.066201 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:19:52 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 -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.88061827570 4.77D-01 -7.88D+00 2 0 0 0 Virial theorem: -V/T = 1.923968 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.90385593199 1.31D-01 -2.32D-02 2 0 0 0 Virial theorem: -V/T = 1.947266 @ MULPOP Li -0.02; H 0.02; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.90656551628 3.03D-02 -2.71D-03 2 0 0 0 Virial theorem: -V/T = 1.952575 @ MULPOP Li -0.18; H 0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.90694313416 7.89D-03 -3.78D-04 2 0 0 0 Virial theorem: -V/T = 1.953336 @ MULPOP Li -0.20; H 0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.90698057860 1.83D-03 -3.74D-05 2 0 0 0 Virial theorem: -V/T = 1.953495 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 6 -7.90698279071 1.77D-04 -2.21D-06 2 0 0 0 Virial theorem: -V/T = 1.953534 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 7 -7.90698280593 2.00D-05 -1.52D-08 2 0 0 0 Virial theorem: -V/T = 1.953543 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 8 -7.90698280604 2.45D-06 -1.11D-10 2 0 0 0 Virial theorem: -V/T = 1.953543 @ MULPOP Li -0.20; H 0.20; ----------------------------------------------------------------------------- @ 9 -7.90698280604 3.83D-07 -1.88D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.906982806045 3.83D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43500521 -0.32188980 0.00786111 0.09448412 0.14880930 0.33257321 0.37646623 0.68131500 0.92597444 1.36447025 2.31700192 2 B1 0.04608154 0.18477533 0.37038462 1.80536677 3 B2 0.04608154 0.18477533 0.37038462 1.80536677 4 A2 0.37646623 E(LUMO) : 0.00786111 au (symmetry 1) - E(HOMO) : -0.32188980 au (symmetry 1) ------------------------------------------ gap : 0.32975091 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.906982806045 @ Nuclear repulsion: 1.500000000000 @ Electronic energy: -9.406982806045 @ Final gradient norm: 0.000000382917 Date and time (Linux) : Wed Oct 9 17:19:52 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 0.9881 -0.0310 -0.0523 0.0374 -0.1143 -0.0794 0.0000 2 Li :s -0.0189 0.5016 0.0466 0.1044 -0.6427 -0.2145 0.0000 3 Li :s -0.0003 0.0302 0.8830 -0.7768 1.4523 0.3361 -0.0000 4 Li :pz -0.0175 0.4352 -0.1109 0.4341 1.0186 -0.2885 0.0000 5 Li :pz 0.0043 -0.0503 -0.5150 -1.0584 -0.4171 0.1901 0.0000 6 Li :dxx 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 -0.5000 7 Li :dyy 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 0.5000 8 Li :dzz -0.0023 0.0371 0.0186 0.0351 -0.1252 0.4687 0.0000 9 H :s 0.0281 0.7975 -0.1422 0.1655 -0.0520 0.1787 -0.0000 10 H :s 0.0049 -0.4033 -0.1377 0.1964 -0.5371 -0.1512 -0.0000 11 H :pz -0.0017 -0.0291 0.0153 -0.0115 0.0543 -0.0160 -0.0000 Orbital 8 9 10 11 1 Li :s 0.4450 0.2349 -2.8092 3.8581 2 Li :s 2.4424 1.5020 -7.0445 8.8643 3 Li :s 0.5632 0.0972 0.8015 -0.7882 4 Li :pz -0.5726 0.0037 -3.4255 3.7856 5 Li :pz 0.2190 -0.2933 0.4155 -0.4889 6 Li :dxx -0.7478 -0.6415 0.9897 -1.2580 7 Li :dyy -0.7478 -0.6415 0.9897 -1.2580 8 Li :dzz -1.0444 -0.5277 -0.2661 -0.2050 9 H :s 0.9133 -2.3073 0.6921 -0.2174 10 H :s -0.4464 2.9205 5.0236 -6.1900 11 H :pz 0.0099 0.1677 0.5263 1.0680 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0527 -1.2746 0.1323 -0.3722 2 Li :px 0.9639 0.8476 -0.0382 0.1491 3 Li :dxz -0.0517 0.0969 1.0006 -0.3450 4 H :px 0.0122 -0.0035 -0.0199 1.1047 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0527 -1.2746 0.1323 -0.3722 2 Li :py 0.9639 0.8476 -0.0382 0.1491 3 Li :dyz -0.0517 0.0969 1.0006 -0.3450 4 H :py 0.0122 -0.0035 -0.0199 1.1047 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:19:52 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.9359080934093944 Iter. 1: Coupled cluster CC2 energy : -7.9359068065000109 Iter. 2: Coupled cluster CC2 energy : -7.9359998152832194 Iter. 3: Coupled cluster CC2 energy : -7.9360056799448913 Iter. 4: Coupled cluster CC2 energy : -7.9360027477897983 Iter. 5: Coupled cluster CC2 energy : -7.9360031741895423 Iter. 6: Coupled cluster CC2 energy : -7.9360032091029824 Iter. 7: Coupled cluster CC2 energy : -7.9360031884914291 Iter. 8: Coupled cluster CC2 energy : -7.9360031882187103 CC2 energy converged to within 0.10D-07 is -7.936003188219 Final 2-norm of the CC vector function: 3.37675545D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9069828060 Total MP2 energy: -7.9359080934 Total CC2 energy: -7.9360031882 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496310871 4.0716690003 2 0.2558845134 6.9629718080 3 0.2869872379 7.8093199934 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.786372101138269 @@ 1 2 -7.680118674800482 @@ 1 3 -7.649015950334568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5999 % Double Excitation Contribution : 3.4001 % ||T1||/||T2|| : 5.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.919512 | | 1 1 | 3 2 | 12 | | -0.309879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.079027 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.107244 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077041 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.049518 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.054787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0335 % Double Excitation Contribution : 2.9665 % ||T1||/||T2|| : 5.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.967177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049609 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.115749 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.054295 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.059661 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.055791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1812 % Double Excitation Contribution : 3.8188 % ||T1||/||T2|| : 5.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.323797 | | 1 1 | 3 2 | 12 | | 0.914554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.039348 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.044961 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.086459 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.102110 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.078501 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.049375 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.061535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039083 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1306082520 3.5540313257 2 0.2259015722 6.1470944757 3 0.2867231431 7.8021336086 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.805394936236659 @@ 1 2 -7.710101615984053 @@ 1 3 -7.649280045126893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5077 % Double Excitation Contribution (+/-): 0.0034 % / 0.4889 % ||T1||/||T2|| : 14.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.878312 | | 1 1 | 2 2 | 11 | | -0.346341 | | 1 1 | 3 2 | 12 | | -0.272468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.035649 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.035179 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.024375 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.028552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3586 % Double Excitation Contribution (+/-): 0.0021 % / 0.6393 % ||T1||/||T2|| : 12.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.302187 | | 1 1 | 2 2 | 11 | | 0.904330 | | 1 1 | 3 2 | 12 | | -0.234666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052475 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.016784 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026342 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.032090 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0912 % Double Excitation Contribution (+/-): 0.0033 % / 0.9055 % ||T1||/||T2|| : 10.4418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.340971 | | 1 1 | 3 2 | 12 | | 0.922585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036917 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.034146 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.048861 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.038715 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.027200 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019067 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1898047118 5.1648489364 2 0.2940917217 8.0026428313 3 0.4612379134 12.5509220735 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.746198476463582 @@ 2 2 -7.641911466550768 @@ 2 3 -7.474765274825493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7733 % Double Excitation Contribution : 4.2267 % ||T1||/||T2|| : 4.7602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.895833 | | 2 1 | 2 2 | 6 | | -0.391524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087553 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.112666 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.081941 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059392 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.060222 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3471 % Double Excitation Contribution : 3.6529 % ||T1||/||T2|| : 5.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.389758 | | 2 1 | 2 2 | 6 | | 0.900495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040763 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070657 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070794 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.081245 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.084955 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.040332 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.061481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0514 % Double Excitation Contribution : 2.9486 % ||T1||/||T2|| : 5.7371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.984140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.036188 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036271 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052838 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084402 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.067267 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.066532 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.034343 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657578626 4.5105008842 2 0.2782221484 7.5708097747 3 0.4168367303 11.3427044214 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.770245325649686 @@ 2 2 -7.657781039861532 @@ 2 3 -7.519166457905163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4867 % Double Excitation Contribution (+/-): 0.0023 % / 0.5111 % ||T1||/||T2|| : 13.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.813964 | | 2 1 | 2 2 | 6 | | -0.542506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.025503 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039456 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027144 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.024048 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1662 % Double Excitation Contribution (+/-): 0.0022 % / 0.8316 % ||T1||/||T2|| : 10.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.563806 | | 2 1 | 2 2 | 6 | | 0.801737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028543 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041664 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026922 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.023722 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022119 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027115 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037936 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025473 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.020202 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.021734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4222 % Double Excitation Contribution (+/-): 0.0027 % / 0.5751 % ||T1||/||T2|| : 13.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.246007 | | 2 1 | 3 2 | 7 | | 0.963193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018591 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017603 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031563 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037814 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030516 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.020181 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015203 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1898047118 5.1648489364 2 0.2940917217 8.0026428313 3 0.4612379134 12.5509220735 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.746198476463580 @@ 3 2 -7.641911466550769 @@ 3 3 -7.474765274825494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7733 % Double Excitation Contribution : 4.2267 % ||T1||/||T2|| : 4.7602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.895833 | | 3 1 | 2 2 | 6 | | -0.391524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087553 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.112666 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.081941 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059392 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.060222 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3471 % Double Excitation Contribution : 3.6529 % ||T1||/||T2|| : 5.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.389758 | | 3 1 | 2 2 | 6 | | 0.900495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040763 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070657 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070794 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.081245 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.084955 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.040332 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.061481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0514 % Double Excitation Contribution : 2.9486 % ||T1||/||T2|| : 5.7371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.984140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.036188 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036271 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052838 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084402 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.067267 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.066532 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.034343 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657578626 4.5105008842 2 0.2782221484 7.5708097747 3 0.4168367303 11.3427044214 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.770245325649685 @@ 3 2 -7.657781039861531 @@ 3 3 -7.519166457905164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4867 % Double Excitation Contribution (+/-): 0.0023 % / 0.5111 % ||T1||/||T2|| : 13.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.813964 | | 3 1 | 2 2 | 6 | | -0.542506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.025503 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039456 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027144 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.024048 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1662 % Double Excitation Contribution (+/-): 0.0022 % / 0.8316 % ||T1||/||T2|| : 10.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.563806 | | 3 1 | 2 2 | 6 | | 0.801737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028543 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041664 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026922 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.023722 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022119 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027115 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037936 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025473 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.020202 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.021734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4222 % Double Excitation Contribution (+/-): 0.0027 % / 0.5751 % ||T1||/||T2|| : 13.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.246007 | | 3 1 | 3 2 | 7 | | 0.963193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018591 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017603 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031563 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037814 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030516 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.020181 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015203 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4464121635 12.1474928977 2 0.7365115000 20.0414974004 3 0.8746364584 23.8000687134 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.489591024693144 @@ 4 2 -7.199491688261132 @@ 4 3 -7.061366729824715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6298 % Double Excitation Contribution : 4.3702 % ||T1||/||T2|| : 4.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.977902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045386 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043408 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043408 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.057207 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.078187 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.094272 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.093553 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.054833 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.061782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1788 % Double Excitation Contribution : 99.8212 % ||T1||/||T2|| : 0.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.042288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008458 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707102 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 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: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4435906064 12.0707144222 2 0.7359426688 20.0260187160 3 0.8746379759 23.8001100061 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.492412581837378 @@ 4 2 -7.200060519462314 @@ 4 3 -7.061365212346733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4243 % Double Excitation Contribution (+/-): 0.0023 % / 0.5734 % ||T1||/||T2|| : 13.1415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030476 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.042257 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.034644 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.024825 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.030319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 0.0000 % / 99.9986 % ||T1||/||T2|| : 0.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.003805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999992 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000761 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9360031882187103 Iter. 1: Coupled cluster CCSD energy : -7.9427287624521750 Iter. 2: Coupled cluster CCSD energy : -7.9454817141679390 Iter. 3: Coupled cluster CCSD energy : -7.9455729656654821 Iter. 4: Coupled cluster CCSD energy : -7.9456168469598980 Iter. 5: Coupled cluster CCSD energy : -7.9456149641508214 Iter. 6: Coupled cluster CCSD energy : -7.9456143681957654 Iter. 7: Coupled cluster CCSD energy : -7.9456162037496654 Iter. 8: Coupled cluster CCSD energy : -7.9456165274804738 Iter. 9: Coupled cluster CCSD energy : -7.9456164503531879 Iter. 10: Coupled cluster CCSD energy : -7.9456164062868515 Iter. 11: Coupled cluster CCSD energy : -7.9456164031865422 CCSD energy converged to within 0.10D-07 is -7.945616403187 Final 2-norm of the CC vector function: 3.32276268D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9360031882 Total CCSD energy: -7.9456164032 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412666165 3.8440601779 2 0.2464765916 6.7069692326 3 0.2809235734 7.6443192898 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.804349786675231 @@ 1 2 -7.699139811595052 @@ 1 3 -7.664692829771991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7819 % Double Excitation Contribution : 8.2181 % ||T1||/||T2|| : 3.3419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.893373 | | 1 1 | 3 2 | 12 | | -0.304646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102362 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161327 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.120696 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083115 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191606 Printed all double excitations greater than 0.057335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6730 % Double Excitation Contribution : 7.3270 % ||T1||/||T2|| : 3.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.939420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085192 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160973 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096755 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.106970 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2206 % Double Excitation Contribution : 7.7794 % ||T1||/||T2|| : 3.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.326716 | | 1 1 | 3 2 | 12 | | 0.889111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099656 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144944 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.116994 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086421 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055783 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1283808914 3.4934217619 2 0.2222272096 6.0471099823 3 0.2801971603 7.6245525832 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.817235511757120 @@ 1 2 -7.723389193586785 @@ 1 3 -7.665419242897957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8024 % Double Excitation Contribution (+/-): 0.0040 % / 1.1936 % ||T1||/||T2|| : 9.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.885695 | | 1 1 | 2 2 | 11 | | -0.316129 | | 1 1 | 3 2 | 12 | | -0.280847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053670 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.049930 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042266 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4698 % Double Excitation Contribution (+/-): 0.0019 % / 1.5283 % ||T1||/||T2|| : 8.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251927 | | 1 1 | 2 2 | 11 | | 0.916905 | | 1 1 | 3 2 | 12 | | -0.230321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073290 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044376 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046534 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9188 % Double Excitation Contribution (+/-): 0.0034 % / 2.0778 % ||T1||/||T2|| : 6.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.343662 | | 1 1 | 3 2 | 12 | | 0.913721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040588 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053845 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072408 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058157 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045312 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028853 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1810136163 4.9256310614 2 0.2867017415 7.8015512421 3 0.4511786411 12.2771953491 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.764602786849480 @@ 2 2 -7.658914661668144 @@ 2 3 -7.494437762132177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9705 % Double Excitation Contribution : 9.0295 % ||T1||/||T2|| : 3.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866987 | | 2 1 | 2 2 | 6 | | -0.394426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108886 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151929 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114084 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094898 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114393 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068183 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190757 Printed all double excitations greater than 0.060098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8322 % Double Excitation Contribution : 8.1678 % ||T1||/||T2|| : 3.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.399389 | | 2 1 | 2 2 | 6 | | 0.870685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077289 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107306 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131971 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.124614 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074856 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7854 % Double Excitation Contribution : 8.2146 % ||T1||/||T2|| : 3.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.956094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095617 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159368 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115324 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113413 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057322 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615278788 4.3953971701 2 0.2727120920 7.4208735129 3 0.4107919335 11.1782171336 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784088524406869 @@ 2 2 -7.672904311232060 @@ 2 3 -7.534824469658605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4477 % Double Excitation Contribution (+/-): 0.0024 % / 1.5499 % ||T1||/||T2|| : 7.9637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.818513 | | 2 1 | 2 2 | 6 | | -0.530136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042443 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062954 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045431 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041076 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.048976 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031547 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0691 % Double Excitation Contribution (+/-): 0.0021 % / 1.9288 % ||T1||/||T2|| : 7.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.543967 | | 2 1 | 2 2 | 6 | | 0.810404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033978 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050386 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036591 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.035924 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040718 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043231 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062071 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043480 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035383 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2349 % Double Excitation Contribution (+/-): 0.0028 % / 1.7623 % ||T1||/||T2|| : 7.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.221581 | | 2 1 | 3 2 | 7 | | 0.963297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027572 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056863 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068758 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050863 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037358 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1810136163 4.9256310614 2 0.2867017415 7.8015512421 3 0.4511786411 12.2771953491 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.764602786849482 @@ 3 2 -7.658914661668145 @@ 3 3 -7.494437762132176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9705 % Double Excitation Contribution : 9.0295 % ||T1||/||T2|| : 3.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866987 | | 3 1 | 2 2 | 6 | | -0.394426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108886 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151929 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114084 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094898 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114393 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068183 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190757 Printed all double excitations greater than 0.060098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8322 % Double Excitation Contribution : 8.1678 % ||T1||/||T2|| : 3.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.399389 | | 3 1 | 2 2 | 6 | | 0.870685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077289 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107306 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131971 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.124614 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074856 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7854 % Double Excitation Contribution : 8.2146 % ||T1||/||T2|| : 3.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.956094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095617 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159368 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115324 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113413 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615278788 4.3953971701 2 0.2727120920 7.4208735129 3 0.4107919335 11.1782171336 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784088524406870 @@ 3 2 -7.672904311232061 @@ 3 3 -7.534824469658606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4477 % Double Excitation Contribution (+/-): 0.0024 % / 1.5499 % ||T1||/||T2|| : 7.9637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.818513 | | 3 1 | 2 2 | 6 | | -0.530136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042443 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062954 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045431 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041076 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.048976 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031547 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0691 % Double Excitation Contribution (+/-): 0.0021 % / 1.9288 % ||T1||/||T2|| : 7.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.543967 | | 3 1 | 2 2 | 6 | | 0.810404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033978 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050386 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036591 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.035924 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040718 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043231 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062071 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043480 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035383 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2349 % Double Excitation Contribution (+/-): 0.0028 % / 1.7623 % ||T1||/||T2|| : 7.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.221581 | | 3 1 | 3 2 | 7 | | 0.963297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027572 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056863 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068758 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050863 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037358 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026571 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4337300603 11.8023953140 2 0.6062395526 16.4966173888 3 0.7107184431 19.3396326212 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.511886342895870 @@ 4 2 -7.339376850596503 @@ 4 3 -7.234897960054072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1340 % Double Excitation Contribution : 10.8660 % ||T1||/||T2|| : 2.8641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.073161 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.073161 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.095536 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067305 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067305 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104686 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147593 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117066 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090431 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.188822 Printed all double excitations greater than 0.065927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5251 % Double Excitation Contribution : 98.4749 % ||T1||/||T2|| : 0.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.123488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.474941 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460168 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.219855 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460168 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.341271 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.219855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.024699 Printed all double excitations greater than 0.198469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.641239 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.283313 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.641239 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.283313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4349149630 11.8346381557 2 0.5863083637 15.9542621502 3 0.7156887603 19.4748818312 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.510701440228126 @@ 4 2 -7.359308039485794 @@ 4 3 -7.229927642888301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0500 % Double Excitation Contribution (+/-): 0.0023 % / 1.9477 % ||T1||/||T2|| : 7.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.055938 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078054 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060679 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046483 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0065 % / 99.9935 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.459003 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.461821 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.234700 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.461821 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.389184 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205137 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.234701 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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 : 19.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2260 % Double Excitation Contribution (+/-): 0.0026 % / 99.7714 % ||T1||/||T2|| : 0.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.047538 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.639534 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279988 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.639535 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.279987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009508 Printed all double excitations greater than 0.199774 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9456164031865422 Iter. 1: Coupled cluster CC3 energy : -7.9456485818609623 Iter. 2: Coupled cluster CC3 energy : -7.9456542996964545 Iter. 3: Coupled cluster CC3 energy : -7.9456560972472126 Iter. 4: Coupled cluster CC3 energy : -7.9456563874502164 Iter. 5: Coupled cluster CC3 energy : -7.9456563311446917 Iter. 6: Coupled cluster CC3 energy : -7.9456562522285177 Iter. 7: Coupled cluster CC3 energy : -7.9456562324488358 Iter. 8: Coupled cluster CC3 energy : -7.9456562353836393 CC3 energy converged to within 0.10D-07 is -7.945656235384 Final 2-norm of the CC vector function: 1.20540194D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9456164032 Total CC3 energy: -7.9456562354 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.280924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1411739536 3.8415386924 2 0.2464823438 6.7071257578 3 0.2809241968 7.6443362538 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.804482281764414 @@ 1 2 -7.699173891594714 @@ 1 3 -7.664732038554489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.892787 | | 1 1 | 3 2 | 12 | | -0.304646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121337 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6235 % Double Excitation Contribution : 7.3765 % ||T1||/||T2|| : 3.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.939074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192482 Printed all double excitations greater than 0.054319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1533 % Double Excitation Contribution : 7.8467 % ||T1||/||T2|| : 3.4270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.327038 | | 1 1 | 3 2 | 12 | | 0.888801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100325 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145710 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.117618 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086586 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056024 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= 0.280924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141174 3.841539 2 0.246482 6.707126 3 0.280924 7.644336 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 -7.664732038557544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.892787 | | 1 1 | 3 2 | 12 | | -0.304646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121337 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6235 % Double Excitation Contribution : 7.3765 % ||T1||/||T2|| : 3.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.939074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192482 Printed all double excitations greater than 0.054319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1533 % Double Excitation Contribution : 7.8467 % ||T1||/||T2|| : 3.4270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.327038 | | 1 1 | 3 2 | 12 | | 0.888801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100325 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145710 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.117618 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086586 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056024 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= 0.246482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141174 3.841553 2 0.246482 6.707117 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 -7.699174213887957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.892787 | | 1 1 | 3 2 | 12 | | -0.304646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121338 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6235 % Double Excitation Contribution : 7.3765 % ||T1||/||T2|| : 3.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.939074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192482 Printed all double excitations greater than 0.054319 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141176 3.841596 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.804480189483646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.892787 | | 1 1 | 3 2 | 12 | | -0.304646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121338 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.280197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284528124 3.4953788307 2 0.2222919006 6.0488703149 3 0.2802084045 7.6248585539 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.817203422995817 @@ 1 2 -7.723364334748966 @@ 1 3 -7.665447830875385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7912 % Double Excitation Contribution (+/-): 0.0041 % / 1.2047 % ||T1||/||T2|| : 9.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.885649 | | 1 1 | 2 2 | 11 | | -0.315832 | | 1 1 | 3 2 | 12 | | -0.281145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054007 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0020 % / 1.5402 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251574 | | 1 1 | 2 2 | 11 | | 0.916935 | | 1 1 | 3 2 | 12 | | -0.230230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8995 % Double Excitation Contribution (+/-): 0.0036 % / 2.0970 % ||T1||/||T2|| : 6.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.343791 | | 1 1 | 3 2 | 12 | | 0.913538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040805 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054252 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072825 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058478 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045397 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.056086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028987 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= 0.280208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128453 3.495379 2 0.222292 6.048870 3 0.280208 7.624859 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 -7.665447830550703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7912 % Double Excitation Contribution (+/-): 0.0041 % / 1.2047 % ||T1||/||T2|| : 9.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.885649 | | 1 1 | 2 2 | 11 | | -0.315832 | | 1 1 | 3 2 | 12 | | -0.281145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054007 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.0020 % / 1.5402 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251574 | | 1 1 | 2 2 | 11 | | 0.916935 | | 1 1 | 3 2 | 12 | | -0.230230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8995 % Double Excitation Contribution (+/-): 0.0036 % / 2.0970 % ||T1||/||T2|| : 6.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.343791 | | 1 1 | 3 2 | 12 | | 0.913538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040805 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054252 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072825 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058478 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045397 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.056086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028987 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= 0.222292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128451 3.495330 2 0.222290 6.048831 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.723365784532593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7912 % Double Excitation Contribution (+/-): 0.0041 % / 1.2047 % ||T1||/||T2|| : 9.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.885650 | | 1 1 | 2 2 | 11 | | -0.315830 | | 1 1 | 3 2 | 12 | | -0.281145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054008 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.0020 % / 1.5402 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251569 | | 1 1 | 2 2 | 11 | | 0.916937 | | 1 1 | 3 2 | 12 | | -0.230228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128448 3.495254 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.817208009182890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7912 % Double Excitation Contribution (+/-): 0.0041 % / 1.2047 % ||T1||/||T2|| : 9.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.885650 | | 1 1 | 2 2 | 11 | | -0.315830 | | 1 1 | 3 2 | 12 | | -0.281145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054008 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021989 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.451179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1809746813 4.9245715860 2 0.2866563062 7.8003148833 3 0.4511832960 12.2773220167 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.764681554052083 @@ 2 2 -7.658999929217420 @@ 2 3 -7.494472939378086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8988 % Double Excitation Contribution : 9.1012 % ||T1||/||T2|| : 3.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866356 | | 2 1 | 2 2 | 6 | | -0.394896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190682 Printed all double excitations greater than 0.060336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7697 % Double Excitation Contribution : 8.2303 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.399955 | | 2 1 | 2 2 | 6 | | 0.870064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7206 % Double Excitation Contribution : 8.2794 % ||T1||/||T2|| : 3.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.955760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.191542 Printed all double excitations greater than 0.057548 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= 0.451183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180975 4.924572 2 0.286656 7.800315 3 0.451183 12.277322 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 -7.494472939398303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8988 % Double Excitation Contribution : 9.1012 % ||T1||/||T2|| : 3.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866356 | | 2 1 | 2 2 | 6 | | -0.394896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190682 Printed all double excitations greater than 0.060336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7697 % Double Excitation Contribution : 8.2303 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.399955 | | 2 1 | 2 2 | 6 | | 0.870064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7206 % Double Excitation Contribution : 8.2794 % ||T1||/||T2|| : 3.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.955760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.191542 Printed all double excitations greater than 0.057548 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= 0.286656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180977 4.924632 2 0.286658 7.800373 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.658997792578351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8988 % Double Excitation Contribution : 9.1012 % ||T1||/||T2|| : 3.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866364 | | 2 1 | 2 2 | 6 | | -0.394878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109572 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152620 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114544 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094996 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114518 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068644 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190682 Printed all double excitations greater than 0.060336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7697 % Double Excitation Contribution : 8.2303 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.399936 | | 2 1 | 2 2 | 6 | | 0.870073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077772 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107990 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132549 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125034 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074915 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180978 4.924662 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.764678213435154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9027 % Double Excitation Contribution : 9.0973 % ||T1||/||T2|| : 3.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.866386 | | 2 1 | 2 2 | 6 | | -0.394879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109527 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152575 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114517 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094990 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068627 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060323 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.410792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615373149 4.3956539388 2 0.2727179248 7.4210322320 3 0.4107938748 11.1782699571 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784118920525647 @@ 2 2 -7.672938310609680 @@ 2 3 -7.534862360627869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.818202 | | 2 1 | 2 2 | 6 | | -0.530477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.0022 % / 1.9445 % ||T1||/||T2|| : 7.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.544204 | | 2 1 | 2 2 | 6 | | 0.810170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2161 % Double Excitation Contribution (+/-): 0.0029 % / 1.7810 % ||T1||/||T2|| : 7.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.221348 | | 2 1 | 3 2 | 7 | | 0.963260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026712 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= 0.410794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161537 4.395654 2 0.272718 7.421032 3 0.410794 11.178270 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 -7.534862360581284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.818202 | | 2 1 | 2 2 | 6 | | -0.530477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.0022 % / 1.9445 % ||T1||/||T2|| : 7.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.544204 | | 2 1 | 2 2 | 6 | | 0.810170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2161 % Double Excitation Contribution (+/-): 0.0029 % / 1.7810 % ||T1||/||T2|| : 7.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.221348 | | 2 1 | 3 2 | 7 | | 0.963260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026712 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= 0.272718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161535 4.395579 2 0.272715 7.420949 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.672941365736958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.818211 | | 2 1 | 2 2 | 6 | | -0.530464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.0022 % / 1.9445 % ||T1||/||T2|| : 7.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.544190 | | 2 1 | 2 2 | 6 | | 0.810179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034259 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050680 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036775 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036010 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040786 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062339 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043678 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035417 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161532 4.395522 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.784123774730569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.818211 | | 2 1 | 2 2 | 6 | | -0.530464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.451179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1809746813 4.9245715860 2 0.2866563062 7.8003148833 3 0.4511832960 12.2773220167 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.764681554052084 @@ 3 2 -7.658999929217421 @@ 3 3 -7.494472939378086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8988 % Double Excitation Contribution : 9.1012 % ||T1||/||T2|| : 3.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866356 | | 3 1 | 2 2 | 6 | | -0.394896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190682 Printed all double excitations greater than 0.060336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7697 % Double Excitation Contribution : 8.2303 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.399955 | | 3 1 | 2 2 | 6 | | 0.870064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7206 % Double Excitation Contribution : 8.2794 % ||T1||/||T2|| : 3.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.955760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.191542 Printed all double excitations greater than 0.057548 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= 0.451183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180975 4.924572 2 0.286656 7.800315 3 0.451183 12.277322 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 -7.494472939398304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8988 % Double Excitation Contribution : 9.1012 % ||T1||/||T2|| : 3.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866356 | | 3 1 | 2 2 | 6 | | -0.394896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190682 Printed all double excitations greater than 0.060336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7697 % Double Excitation Contribution : 8.2303 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.399955 | | 3 1 | 2 2 | 6 | | 0.870064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7206 % Double Excitation Contribution : 8.2794 % ||T1||/||T2|| : 3.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.955760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.191542 Printed all double excitations greater than 0.057548 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= 0.286656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180977 4.924632 2 0.286658 7.800373 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.658997792578353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8988 % Double Excitation Contribution : 9.1012 % ||T1||/||T2|| : 3.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866364 | | 3 1 | 2 2 | 6 | | -0.394878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109572 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152620 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114544 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094996 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114518 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068644 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190682 Printed all double excitations greater than 0.060336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7697 % Double Excitation Contribution : 8.2303 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.399936 | | 3 1 | 2 2 | 6 | | 0.870073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077772 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107990 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132549 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125034 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074915 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180978 4.924662 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.764678213435155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9027 % Double Excitation Contribution : 9.0973 % ||T1||/||T2|| : 3.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.866386 | | 3 1 | 2 2 | 6 | | -0.394879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109527 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152575 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114517 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094990 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068627 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060323 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.410792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615373149 4.3956539388 2 0.2727179248 7.4210322320 3 0.4107938748 11.1782699571 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784118920525646 @@ 3 2 -7.672938310609682 @@ 3 3 -7.534862360627870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.818202 | | 3 1 | 2 2 | 6 | | -0.530477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.0022 % / 1.9445 % ||T1||/||T2|| : 7.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.544204 | | 3 1 | 2 2 | 6 | | 0.810170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2161 % Double Excitation Contribution (+/-): 0.0029 % / 1.7810 % ||T1||/||T2|| : 7.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.221348 | | 3 1 | 3 2 | 7 | | 0.963260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026712 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= 0.410794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161537 4.395654 2 0.272718 7.421032 3 0.410794 11.178270 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 -7.534862360581284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.818202 | | 3 1 | 2 2 | 6 | | -0.530477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.0022 % / 1.9445 % ||T1||/||T2|| : 7.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.544204 | | 3 1 | 2 2 | 6 | | 0.810170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2161 % Double Excitation Contribution (+/-): 0.0029 % / 1.7810 % ||T1||/||T2|| : 7.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.221348 | | 3 1 | 3 2 | 7 | | 0.963260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026712 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= 0.272718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161535 4.395579 2 0.272715 7.420949 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.672941365736959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.818211 | | 3 1 | 2 2 | 6 | | -0.530464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.0022 % / 1.9445 % ||T1||/||T2|| : 7.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.544190 | | 3 1 | 2 2 | 6 | | 0.810179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034259 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050680 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036775 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036010 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040786 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062339 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043678 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035417 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161532 4.395522 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.784123774730569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.0025 % / 1.5633 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.818211 | | 3 1 | 2 2 | 6 | | -0.530464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.710718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4336459848 11.8001075035 2 0.6028712463 16.4049611134 3 0.7072724171 19.2458614832 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.512010250584180 @@ 4 2 -7.342784989041284 @@ 4 3 -7.238383818267814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0115 % Double Excitation Contribution : 10.9885 % ||T1||/||T2|| : 2.8461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943457 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074314 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074314 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096492 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067861 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067861 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105105 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148089 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117290 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188692 Printed all double excitations greater than 0.066298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5676 % Double Excitation Contribution : 98.4324 % ||T1||/||T2|| : 0.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.125197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476743 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460603 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218198 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460603 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340229 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.025041 Printed all double excitations greater than 0.198426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.642175 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.281293 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.642175 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.281293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433646 11.800110 2 0.602874 16.405043 3 0.707276 19.245946 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.238380706415324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0115 % Double Excitation Contribution : 10.9885 % ||T1||/||T2|| : 2.8461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074313 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074313 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096491 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067861 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067861 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105106 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148089 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117290 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188692 Printed all double excitations greater than 0.066298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5675 % Double Excitation Contribution : 98.4325 % ||T1||/||T2|| : 0.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.125195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476743 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460603 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218198 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460603 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340229 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.025040 Printed all double excitations greater than 0.198426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.642175 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.281293 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.642175 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.281293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433649 11.800183 2 0.602963 16.407464 Converged root to diff. -0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.342693002417834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0129 % Double Excitation Contribution : 10.9871 % ||T1||/||T2|| : 2.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074285 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074285 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096469 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067852 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067852 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105116 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148096 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117298 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090453 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188693 Printed all double excitations greater than 0.066294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5662 % Double Excitation Contribution : 98.4338 % ||T1||/||T2|| : 0.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.125142 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476737 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460604 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218221 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460604 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340224 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.025030 Printed all double excitations greater than 0.198428 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433653 11.800290 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.512003544835818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0172 % Double Excitation Contribution : 10.9828 % ||T1||/||T2|| : 2.8470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074263 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074263 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096452 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067844 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067844 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105075 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148062 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117264 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188698 Printed all double excitations greater than 0.066281 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.715689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4349249341 11.8349094832 2 0.5829630753 15.8632322212 3 0.7122480243 19.3812546433 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.510731301325317 @@ 4 2 -7.362693160122076 @@ 4 3 -7.233408211036867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0311 % Double Excitation Contribution (+/-): 0.0024 % / 1.9666 % ||T1||/||T2|| : 7.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0063 % / 99.9937 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.460988 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462597 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233280 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462597 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388730 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203452 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233280 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2271 % Double Excitation Contribution (+/-): 0.0026 % / 99.7704 % ||T1||/||T2|| : 0.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.047652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.640464 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277951 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.640465 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.277951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009531 Printed all double excitations greater than 0.199773 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= 0.712248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434925 11.834907 2 0.582966 15.863314 3 0.712251 19.381339 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.233405109419905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0311 % Double Excitation Contribution (+/-): 0.0024 % / 1.9666 % ||T1||/||T2|| : 7.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0063 % / 99.9937 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.460988 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462597 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233280 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462597 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388730 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203452 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233280 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2271 % Double Excitation Contribution (+/-): 0.0026 % / 99.7704 % ||T1||/||T2|| : 0.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.047652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.640464 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277951 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.640465 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.277951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009530 Printed all double excitations greater than 0.199773 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= 0.582966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434921 11.834815 2 0.583075 15.866264 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= 0.583075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434921 11.834815 2 0.583074 15.866262 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.362581821843905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0311 % Double Excitation Contribution (+/-): 0.0024 % / 1.9666 % ||T1||/||T2|| : 7.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0063 % / 99.9937 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.460970 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462589 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233304 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462589 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388718 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203473 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233304 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434918 11.834715 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.510738439987949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0311 % Double Excitation Contribution (+/-): 0.0024 % / 1.9666 % ||T1||/||T2|| : 7.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028064 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9069828060 Total MP2 energy: -7.9359080934 Total CC2 energy: -7.9360031882 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1496311 | 4.07167 | 32840.227 | 96.60 | | ^1A1 | 2 | 0.2558845 | 6.96297 | 56160.159 | 97.03 | | ^1A1 | 3 | 0.2869872 | 7.80932 | 62986.418 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1306083 | 3.55403 | 28665.198 | 99.51 | | ^3A1 | 2 | 0.2259016 | 6.14709 | 49579.664 | 99.36 | | ^3A1 | 3 | 0.2867231 | 7.80213 | 62928.456 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1898047 | 5.16485 | 41657.319 | 95.77 | | ^1B1 | 2 | 0.2940917 | 8.00264 | 64545.672 | 96.35 | | ^1B1 | 3 | 0.4612379 | 12.55092 | 101230.020 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1657579 | 4.51050 | 36379.645 | 99.49 | | ^3B1 | 2 | 0.2782221 | 7.57081 | 61062.703 | 99.17 | | ^3B1 | 3 | 0.4168367 | 11.34270 | 91485.087 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1898047 | 5.16485 | 41657.319 | 95.77 | | ^1B2 | 2 | 0.2940917 | 8.00264 | 64545.672 | 96.35 | | ^1B2 | 3 | 0.4612379 | 12.55092 | 101230.020 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1657579 | 4.51050 | 36379.645 | 99.49 | | ^3B2 | 2 | 0.2782221 | 7.57081 | 61062.703 | 99.17 | | ^3B2 | 3 | 0.4168367 | 11.34270 | 91485.087 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4464122 | 12.14749 | 97976.144 | 95.63 | | ^1A2 | 2 | 0.7365115 | 20.04150 | 161645.588 | 0.18 | | ^1A2 | 3 | 0.8746365 | 23.80007 | 191960.513 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4435906 | 12.07071 | 97356.884 | 99.42 | | ^3A2 | 2 | 0.7359427 | 20.02602 | 161520.744 | 0.00 | | ^3A2 | 3 | 0.8746380 | 23.80011 | 191960.846 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7863721011 2 ^1A1 -7.6801186748 3 ^1A1 -7.6490159503 1 ^3A1 -7.8053949362 2 ^3A1 -7.7101016160 3 ^3A1 -7.6492800451 1 ^1B1 -7.7461984765 2 ^1B1 -7.6419114666 3 ^1B1 -7.4747652748 1 ^3B1 -7.7702453256 2 ^3B1 -7.6577810399 3 ^3B1 -7.5191664579 1 ^1B2 -7.7461984765 2 ^1B2 -7.6419114666 3 ^1B2 -7.4747652748 1 ^3B2 -7.7702453256 2 ^3B2 -7.6577810399 3 ^3B2 -7.5191664579 1 ^1A2 -7.4895910247 2 ^1A2 -7.1994916883 3 ^1A2 -7.0613667298 1 ^3A2 -7.4924125818 2 ^3A2 -7.2000605195 3 ^3A2 -7.0613652123 Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9360031882 Total CCSD energy: -7.9456164032 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1412666 | 3.84406 | 31004.438 | 91.78 | | ^1A1 | 2 | 0.2464766 | 6.70697 | 54095.359 | 92.67 | | ^1A1 | 3 | 0.2809236 | 7.64432 | 61655.597 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1283809 | 3.49342 | 28176.349 | 98.80 | | ^3A1 | 2 | 0.2222272 | 6.04711 | 48773.234 | 98.47 | | ^3A1 | 3 | 0.2801972 | 7.62455 | 61496.168 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1810136 | 4.92563 | 39727.896 | 90.97 | | ^1B1 | 2 | 0.2867017 | 7.80155 | 62923.758 | 91.83 | | ^1B1 | 3 | 0.4511786 | 12.27720 | 99022.265 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1615279 | 4.39540 | 35451.271 | 98.45 | | ^3B1 | 2 | 0.2727121 | 7.42087 | 59853.385 | 98.07 | | ^3B1 | 3 | 0.4107919 | 11.17822 | 90158.407 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1810136 | 4.92563 | 39727.896 | 90.97 | | ^1B2 | 2 | 0.2867017 | 7.80155 | 62923.758 | 91.83 | | ^1B2 | 3 | 0.4511786 | 12.27720 | 99022.265 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1615279 | 4.39540 | 35451.271 | 98.45 | | ^3B2 | 2 | 0.2727121 | 7.42087 | 59853.385 | 98.07 | | ^3B2 | 3 | 0.4107919 | 11.17822 | 90158.407 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4337301 | 11.80240 | 95192.744 | 89.13 | | ^1A2 | 2 | 0.6062396 | 16.49662 | 133054.201 | 1.53 | | ^1A2 | 3 | 0.7107184 | 19.33963 | 155984.667 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4349150 | 11.83464 | 95452.800 | 98.05 | | ^3A2 | 2 | 0.5863084 | 15.95426 | 128679.811 | 0.00 | | ^3A2 | 3 | 0.7156888 | 19.47488 | 157075.525 | 0.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8043497867 2 ^1A1 -7.6991398116 3 ^1A1 -7.6646928298 1 ^3A1 -7.8172355118 2 ^3A1 -7.7233891936 3 ^3A1 -7.6654192429 1 ^1B1 -7.7646027868 2 ^1B1 -7.6589146617 3 ^1B1 -7.4944377621 1 ^3B1 -7.7840885244 2 ^3B1 -7.6729043112 3 ^3B1 -7.5348244697 1 ^1B2 -7.7646027868 2 ^1B2 -7.6589146617 3 ^1B2 -7.4944377621 1 ^3B2 -7.7840885244 2 ^3B2 -7.6729043112 3 ^3B2 -7.5348244697 1 ^1A2 -7.5118863429 2 ^1A2 -7.3393768506 3 ^1A2 -7.2348979601 1 ^3A2 -7.5107014402 2 ^3A2 -7.3593080395 3 ^3A2 -7.2299276429 Total SCF energy: -7.9069828060 Total RSTAR energy: -7.9456164032 Total CC3 energy: -7.9456562354 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1411760 | 3.84160 | 30984.560 | 91.70 | | ^1A1 | 2 | 0.2464820 | 6.70712 | 54096.550 | 92.62 | | ^1A1 | 3 | 0.2809242 | 7.64434 | 61655.734 | 92.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1284482 | 3.49525 | 28191.127 | 98.79 | | ^3A1 | 2 | 0.2222905 | 6.04883 | 48787.114 | 98.46 | | ^3A1 | 3 | 0.2802084 | 7.62486 | 61498.636 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1809780 | 4.92466 | 39720.084 | 90.90 | | ^1B1 | 2 | 0.2866584 | 7.80037 | 62914.255 | 91.77 | | ^1B1 | 3 | 0.4511833 | 12.27732 | 99023.287 | 91.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1615325 | 4.39552 | 35452.277 | 98.43 | | ^3B1 | 2 | 0.2727149 | 7.42095 | 59853.995 | 98.05 | | ^3B1 | 3 | 0.4107939 | 11.17827 | 90158.833 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1809780 | 4.92466 | 39720.084 | 90.90 | | ^1B2 | 2 | 0.2866584 | 7.80037 | 62914.255 | 91.77 | | ^1B2 | 3 | 0.4511833 | 12.27732 | 99023.287 | 91.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1615325 | 4.39552 | 35452.277 | 98.43 | | ^3B2 | 2 | 0.2727149 | 7.42095 | 59853.995 | 98.05 | | ^3B2 | 3 | 0.4107939 | 11.17827 | 90158.833 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4336527 | 11.80029 | 95175.764 | 89.02 | | ^1A2 | 2 | 0.6029632 | 16.40746 | 132335.132 | 1.57 | | ^1A2 | 3 | 0.7072755 | 19.24595 | 155229.035 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4349178 | 11.83472 | 95453.422 | 98.03 | | ^3A2 | 2 | 0.5830744 | 15.86626 | 127970.041 | 0.00 | | ^3A2 | 3 | 0.7122511 | 19.38134 | 156321.052 | 0.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8044801895 2 ^1A1 -7.6991742139 3 ^1A1 -7.6647320386 1 ^3A1 -7.8172080092 2 ^3A1 -7.7233657845 3 ^3A1 -7.6654478306 1 ^1B1 -7.7646782134 2 ^1B1 -7.6589977926 3 ^1B1 -7.4944729394 1 ^3B1 -7.7841237747 2 ^3B1 -7.6729413657 3 ^3B1 -7.5348623606 1 ^1B2 -7.7646782134 2 ^1B2 -7.6589977926 3 ^1B2 -7.4944729394 1 ^3B2 -7.7841237747 2 ^3B2 -7.6729413657 3 ^3B2 -7.5348623606 1 ^1A2 -7.5120035448 2 ^1A2 -7.3426930024 3 ^1A2 -7.2383807064 1 ^3A2 -7.5107384400 2 ^3A2 -7.3625818218 3 ^3A2 -7.2334051094 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 191.483 29.248 Date and time (Linux) : Wed Oct 9 17:20:21 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 12 seconds Total wall time used in DALTON: 29.30 seconds Date and time (Linux) : Wed Oct 9 17:20:21 2019 Host name : nazare064.cluster