************************************************************************ *************** 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 17:24:08 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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-pVTZ 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 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" 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 -0.32657035 Isotope 1 1 : 0.00000000 0.00000000 2.27342965 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.3265703536 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.668178 0.000000 1.000000 0.000000 IC 1.668178 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 302952.78 MHz ( 10.105417 cm-1) @ Nuclear repulsion energy : 1.153846153846 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 1.29371859 3.28830444 10.96860295 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.07 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 -2.490144 -0.580400 -0.166641 -0.066814 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 17:24:09 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 -7.93987151658 6.89D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.954955 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97541558237 1.45D-01 -3.55D-02 2 0 0 0 Virial theorem: -V/T = 1.981467 @ MULPOP Li 0.41; H -0.41; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.97812024131 2.34D-02 -2.70D-03 2 0 0 0 Virial theorem: -V/T = 1.985719 @ MULPOP Li 0.32; H -0.32; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.97823888915 3.62D-03 -1.19D-04 2 0 0 0 Virial theorem: -V/T = 1.986069 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 5 -7.97824401684 7.25D-04 -5.13D-06 2 0 0 0 Virial theorem: -V/T = 1.986052 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 6 -7.97824428685 1.92D-04 -2.70D-07 2 0 0 0 Virial theorem: -V/T = 1.986061 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 7 -7.97824431060 3.05D-05 -2.38D-08 2 0 0 0 Virial theorem: -V/T = 1.986066 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 8 -7.97824431109 2.01D-06 -4.90D-10 2 0 0 0 Virial theorem: -V/T = 1.986066 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 9 -7.97824431110 3.54D-07 -1.22D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.978244311096 3.54D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.42796843 -0.31257788 0.00271965 0.07035217 0.10575114 0.19891419 0.23190267 0.28136359 0.38855004 0.44971279 0.60542930 0.72845013 0.78283489 0.83625609 0.94623930 1.18621972 1.33378331 1.74085985 2.84246311 3.72842120 3.97405783 4.66023438 2 B1 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247 0.74935755 0.76047208 0.95262115 1.43281391 3.74924000 4.48277961 3 B2 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247 0.74935755 0.76047208 0.95262115 1.43281391 3.74924000 4.48277961 4 A2 0.23190267 0.72845013 0.78283489 3.72842120 E(LUMO) : 0.00271965 au (symmetry 1) - E(HOMO) : -0.31257788 au (symmetry 1) ------------------------------------------ gap : 0.31529753 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.190 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.978244311096 @ Nuclear repulsion: 1.153846153846 @ Electronic energy: -9.132090464942 @ Final gradient norm: 0.000000354337 Date and time (Linux) : Wed Oct 9 17:24:09 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9932 -0.0098 -0.0262 0.0088 -0.0575 -0.0771 0.0000 2 Li :s -0.0259 0.7732 0.1776 -0.0442 -0.9370 -0.7087 0.0000 3 Li :s -0.0132 -0.1316 -0.3848 0.6177 -1.1576 -0.4741 0.0000 4 Li :s 0.0127 -0.3079 1.0707 -0.7501 2.9392 1.0156 -0.0000 5 Li :pz -0.1275 0.7798 -0.3578 0.1508 0.5351 0.2778 0.0000 6 Li :pz 0.0627 -0.3240 0.1037 1.2612 0.4403 -1.1108 -0.0000 7 Li :pz 0.0496 -0.2885 -0.3836 -1.4704 -0.5453 0.3639 -0.0000 8 Li :dxx 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 0.1217 9 Li :dyy 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 -0.1217 10 Li :dzz -0.0062 0.0149 0.0199 -0.0505 0.1090 -0.0585 -0.0000 11 Li :dxx 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 -0.5821 12 Li :dyy 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 0.5821 13 Li :dzz 0.0022 -0.0083 -0.0187 0.2237 -0.3831 0.4738 0.0000 14 Li :fxxz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 0.0234 15 Li :fyyz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 -0.0234 16 Li :fzzz 0.0000 -0.0004 -0.0003 -0.0237 -0.0051 0.0542 0.0000 17 H :s 0.0005 0.7540 -0.1142 0.1357 -0.0174 0.2945 -0.0000 18 H :s 0.0327 -0.1061 0.0037 0.1132 -0.0553 -0.1505 0.0000 19 H :s 0.0078 0.0049 -0.0688 -0.5976 -0.1116 0.0058 -0.0000 21 H :pz -0.0095 -0.0099 0.0031 -0.0218 0.0542 -0.0734 0.0000 24 H :dzz -0.0005 0.0028 0.0002 -0.0039 -0.0010 0.0164 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0081 -0.1272 0.0518 0.1390 0.0000 2 Li :s 0.0756 0.4701 -0.2292 0.3065 0.0000 3 Li :s 3.5713 -1.4557 -4.3509 1.6401 0.0000 4 Li :s -0.3142 1.8193 -0.4638 -0.4483 -0.0000 5 Li :pz -1.0105 -1.0368 -3.6973 0.3183 0.0000 6 Li :pz 4.9351 0.2034 -0.2184 1.3761 -0.0000 7 Li :pz -0.6012 0.3423 1.4092 -0.3480 -0.0000 8 Li :dxx 0.0644 0.1528 -0.1197 -0.4190 0.6096 9 Li :dyy 0.0644 0.1528 -0.1197 -0.4190 -0.6096 10 Li :dzz -0.1477 0.4573 0.0112 0.4239 -0.0000 11 Li :dxx -0.3190 -0.5858 0.5408 0.2551 -0.3926 12 Li :dyy -0.3190 -0.5858 0.5408 0.2551 0.3926 13 Li :dzz 1.3760 -1.1812 -1.0381 0.0560 0.0000 14 Li :fxxz -0.0393 -0.1177 -0.2361 -0.0327 -0.2765 15 Li :fyyz -0.0393 -0.1177 -0.2361 -0.0327 0.2765 16 Li :fzzz -0.0169 -0.0674 -0.2224 -0.0677 0.0000 17 H :s -0.5525 0.3017 0.3418 0.0205 -0.0000 18 H :s 0.7942 -0.5604 -0.9608 1.1070 0.0000 19 H :s -5.4628 1.6865 7.2761 -3.0084 -0.0000 20 H :pz 0.0027 -0.0137 0.0327 -0.0250 -0.0000 21 H :pz -0.0053 0.1468 -0.0208 0.2536 0.0000 22 H :dxx -0.0257 0.0130 0.0409 -0.0493 0.0036 23 H :dyy -0.0257 0.0130 0.0409 -0.0493 -0.0036 24 H :dzz -0.0264 0.0103 0.0280 -0.0577 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 0.0000 2 Li :px -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000 3 Li :px 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 -0.0000 4 Li :dxz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000 5 Li :dxz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000 6 Li :fxxx 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041 7 Li :fxyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124 8 Li :fxzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000 9 H :px 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000 10 H :px 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000 11 H :dxz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000 Orbital 8 9 10 1 Li :px -5.7955 -2.1321 1.2181 2 Li :px 1.5540 1.2595 -0.6396 3 Li :px 2.6452 0.7859 -0.4648 4 Li :dxz 0.0731 -1.1552 0.3433 5 Li :dxz 0.0018 0.0877 -0.1997 6 Li :fxxx 0.4282 0.0839 -0.0437 7 Li :fxyy 0.4282 0.0839 -0.0437 8 Li :fxzz 0.4635 -0.6229 0.0305 9 H :px 0.0090 -0.1398 -0.3882 10 H :px -0.1131 1.9941 -0.0002 11 H :dxz 0.0041 -0.0085 0.9802 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 -0.0000 2 Li :py -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000 3 Li :py 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 0.0000 4 Li :dyz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000 5 Li :dyz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000 6 Li :fxxy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124 7 Li :fyyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041 8 Li :fyzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000 9 H :py 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000 10 H :py 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000 11 H :dyz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000 Orbital 8 9 10 1 Li :py -5.7955 -2.1321 1.2181 2 Li :py 1.5540 1.2595 -0.6396 3 Li :py 2.6452 0.7859 -0.4648 4 Li :dyz 0.0731 -1.1552 0.3433 5 Li :dyz 0.0018 0.0877 -0.1997 6 Li :fxxy 0.4282 0.0839 -0.0437 7 Li :fyyy 0.4282 0.0839 -0.0437 8 Li :fyzz 0.4635 -0.6229 0.0305 9 H :py 0.0090 -0.1398 -0.3882 10 H :py -0.1131 1.9941 -0.0002 11 H :dyz 0.0041 -0.0085 0.9802 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2434 -1.2193 -0.7967 -0.1373 2 Li :dxy 1.1642 0.7852 0.4562 0.0399 3 Li :fxyz -0.0468 0.5530 -0.8356 -0.1878 4 H :dxy 0.0028 -0.0073 0.0147 1.0266 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:09 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0218473828269037 Iter. 1: Coupled cluster CC2 energy : -8.0218444869860583 Iter. 2: Coupled cluster CC2 energy : -8.0219658863703280 Iter. 3: Coupled cluster CC2 energy : -8.0219689749685887 Iter. 4: Coupled cluster CC2 energy : -8.0219662797759543 Iter. 5: Coupled cluster CC2 energy : -8.0219669803980782 Iter. 6: Coupled cluster CC2 energy : -8.0219670132808858 Iter. 7: Coupled cluster CC2 energy : -8.0219669911116682 Iter. 8: Coupled cluster CC2 energy : -8.0219669933009730 CC2 energy converged to within 0.10D-07 is -8.021966993301 Final 2-norm of the CC vector function: 3.25767511D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9782443111 Total MP2 energy: -8.0218473828 Total CC2 energy: -8.0219669933 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1503175939 4.0903498010 2 0.2462787419 6.7015854686 3 0.2667244932 7.2579426617 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871649399407006 @@ 1 2 -7.775688251401374 @@ 1 3 -7.755242500138236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1363 % Double Excitation Contribution : 3.8637 % ||T1||/||T2|| : 4.9882 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 | 23 | | 0.900461 | | 1 1 | 2 2 | 24 | | -0.203454 | | 1 1 | 3 2 | 25 | | -0.304650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.081439 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.101967 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.075328 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.057200 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.065750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196098 Printed all double excitations greater than 0.039313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4264 % Double Excitation Contribution : 3.5736 % ||T1||/||T2|| : 5.1945 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 | 24 | | 0.888814 | | 1 1 | 3 2 | 25 | | -0.395633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054917 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092642 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.060061 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.055416 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.070372 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.057851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8981 % Double Excitation Contribution : 4.1019 % ||T1||/||T2|| : 4.8352 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 | 23 | | 0.373471 | | 1 1 | 2 2 | 24 | | 0.333203 | | 1 1 | 3 2 | 25 | | 0.823139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042731 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087670 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.082005 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068862 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060398 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.064689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.040506 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1322697906 3.5992440915 2 0.2220029677 6.0410080490 3 0.2652618538 7.2181422194 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.889697202698309 @@ 1 2 -7.799964025633478 @@ 1 3 -7.756705139523974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4819 % Double Excitation Contribution (+/-): 0.0061 % / 0.5120 % ||T1||/||T2|| : 13.8571 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 | 23 | | 0.856124 | | 1 1 | 2 2 | 24 | | -0.356824 | | 1 1 | 3 2 | 25 | | -0.237782 | | 1 1 | 4 2 | 26 | | -0.221149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.027817 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.029977 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.024700 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3229 % Double Excitation Contribution (+/-): 0.0026 % / 0.6745 % ||T1||/||T2|| : 12.1115 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 | 23 | | 0.279045 | | 1 1 | 2 2 | 24 | | 0.792063 | | 1 1 | 3 2 | 25 | | -0.430531 | | 1 1 | 6 2 | 28 | | -0.235118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045635 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017952 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.020804 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.024255 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9741 % Double Excitation Contribution (+/-): 0.0045 % / 1.0214 % ||T1||/||T2|| : 9.8223 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 | 23 | | 0.408209 | | 1 1 | 2 2 | 24 | | 0.272990 | | 1 1 | 3 2 | 25 | | 0.822460 | | 1 1 | 4 2 | 26 | | 0.216764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042998 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029967 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.025573 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021579 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.042067 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033177 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027152 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020257 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1866984714 5.0803238374 2 0.2721220570 7.4048178458 3 0.3506992694 9.5430125627 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835268521872840 @@ 2 2 -7.749844936271832 @@ 2 3 -7.671267723867130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5065 % Double Excitation Contribution : 4.4935 % ||T1||/||T2|| : 4.6103 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 | 12 | | 0.825547 | | 2 1 | 2 2 | 13 | | 0.496605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.080447 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088968 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074684 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.059349 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.064405 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.049544 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044408 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6878 % Double Excitation Contribution : 4.3122 % ||T1||/||T2|| : 4.7107 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 | 12 | | -0.516234 | | 2 1 | 2 2 | 13 | | 0.804375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.050704 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.069608 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.047141 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.070481 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.077064 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072490 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.053744 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.067071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2071 % Double Excitation Contribution : 3.7929 % ||T1||/||T2|| : 5.0363 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 | 14 | | 0.967016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062229 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.084194 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.067245 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.079502 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.042831 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.069308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038951 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1679661694 4.5705919695 2 0.2637764767 7.1777230523 3 0.3288431329 8.9482768351 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.854000823911694 @@ 2 2 -7.758190516629749 @@ 2 3 -7.693123860364281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4343 % Double Excitation Contribution (+/-): 0.0044 % / 0.5613 % ||T1||/||T2|| : 13.2578 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 | 12 | | 0.744774 | | 2 1 | 2 2 | 13 | | 0.576006 | | 2 1 | 3 2 | 14 | | 0.277815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024881 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.031626 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024287 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023865 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026017 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016116 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0117 % Double Excitation Contribution (+/-): 0.0037 % / 0.9845 % ||T1||/||T2|| : 10.0094 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 | 12 | | -0.650697 | | 2 1 | 2 2 | 13 | | 0.686405 | | 2 1 | 3 2 | 14 | | 0.218800 | | 2 1 | 4 2 | 15 | | -0.202328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032444 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040549 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029494 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.029460 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027355 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.026630 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032148 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.022583 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.021541 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.022650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2616 % Double Excitation Contribution (+/-): 0.0040 % / 0.7344 % ||T1||/||T2|| : 11.5943 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 | 13 | | -0.350872 | | 2 1 | 3 2 | 14 | | 0.918005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021244 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019024 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017465 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033387 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035913 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.022476 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1866984714 5.0803238374 2 0.2721220570 7.4048178458 3 0.3506992694 9.5430125627 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835268521872839 @@ 3 2 -7.749844936271832 @@ 3 3 -7.671267723867131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5065 % Double Excitation Contribution : 4.4935 % ||T1||/||T2|| : 4.6103 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 | 12 | | 0.825547 | | 3 1 | 2 2 | 13 | | 0.496605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.080447 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088968 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074684 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.059349 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.064405 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.049544 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044408 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6878 % Double Excitation Contribution : 4.3122 % ||T1||/||T2|| : 4.7107 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 | 12 | | -0.516234 | | 3 1 | 2 2 | 13 | | 0.804375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.050704 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.069608 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.047141 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.070481 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.077064 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072490 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.053744 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.067071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2071 % Double Excitation Contribution : 3.7929 % ||T1||/||T2|| : 5.0363 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 | 14 | | 0.967016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062229 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.084194 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.067245 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.079502 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.042831 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.069308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038951 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1679661694 4.5705919695 2 0.2637764767 7.1777230523 3 0.3288431329 8.9482768351 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.854000823911695 @@ 3 2 -7.758190516629749 @@ 3 3 -7.693123860364282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4343 % Double Excitation Contribution (+/-): 0.0044 % / 0.5613 % ||T1||/||T2|| : 13.2578 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 | 12 | | 0.744774 | | 3 1 | 2 2 | 13 | | 0.576006 | | 3 1 | 3 2 | 14 | | 0.277815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024881 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.031626 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024287 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023865 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026017 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016116 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0117 % Double Excitation Contribution (+/-): 0.0037 % / 0.9845 % ||T1||/||T2|| : 10.0094 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 | 12 | | -0.650697 | | 3 1 | 2 2 | 13 | | 0.686405 | | 3 1 | 3 2 | 14 | | 0.218800 | | 3 1 | 4 2 | 15 | | -0.202328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032444 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040549 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029494 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.029460 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027355 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.026630 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032148 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.022583 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.021541 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.022650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2616 % Double Excitation Contribution (+/-): 0.0040 % / 0.7344 % ||T1||/||T2|| : 11.5943 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 | 13 | | -0.350872 | | 3 1 | 3 2 | 14 | | 0.918005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021244 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019024 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017465 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033387 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035913 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.022476 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017186 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3456520158 9.4056698051 2 0.6967856119 18.9605009966 3 0.7807811581 21.2461360758 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.676314977491960 @@ 4 2 -7.325181381429264 @@ 4 3 -7.241185835242919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5640 % Double Excitation Contribution : 4.4360 % ||T1||/||T2|| : 4.6414 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 | 5 | | 0.974316 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.084760 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.094316 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.087763 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.065555 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.072577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0628 % Double Excitation Contribution : 99.9372 % ||T1||/||T2|| : 0.0251 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 | 5 | | 0.024569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005011 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3665 % Double Excitation Contribution : 60.6335 % ||T1||/||T2|| : 0.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.454146 | | 4 1 | 3 2 | 7 | | 0.426449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.534792 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.534803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.125485 Printed all double excitations greater than 0.155735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3462118549 9.4209038026 2 0.6965608895 18.9543859899 3 0.7842533386 21.3406189135 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.675755138369484 @@ 4 2 -7.325406103798313 @@ 4 3 -7.237713654741034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2136 % Double Excitation Contribution (+/-): 0.0036 % / 0.7828 % ||T1||/||T2|| : 11.2321 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 | 5 | | 0.991846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.035856 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.042734 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.035539 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.032093 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.036382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9544 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 | 12 12 | (-) 254 | 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 : 21.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5459 % Double Excitation Contribution (+/-): 0.0020 % / 45.4521 % ||T1||/||T2|| : 1.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.485067 | | 4 1 | 3 2 | 7 | | 0.554759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.474528 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.474533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.147710 Printed all double excitations greater than 0.134839 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0219669933009730 Iter. 1: Coupled cluster CCSD energy : -8.0294136244341363 Iter. 2: Coupled cluster CCSD energy : -8.0324037397900323 Iter. 3: Coupled cluster CCSD energy : -8.0324317197496669 Iter. 4: Coupled cluster CCSD energy : -8.0324342129993322 Iter. 5: Coupled cluster CCSD energy : -8.0324451362078992 Iter. 6: Coupled cluster CCSD energy : -8.0324495218316159 Iter. 7: Coupled cluster CCSD energy : -8.0324503422464790 Iter. 8: Coupled cluster CCSD energy : -8.0324503535354523 Iter. 9: Coupled cluster CCSD energy : -8.0324502652785714 Iter. 10: Coupled cluster CCSD energy : -8.0324502212436197 Iter. 11: Coupled cluster CCSD energy : -8.0324502114637042 CCSD energy converged to within 0.10D-07 is -8.032450211464 Final 2-norm of the CC vector function: 7.43641431D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0219669933 Total CCSD energy: -8.0324502115 +--------------------------------------------+ ! 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: 1576 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 0.1420835970 3.8662913489 2 0.2387644468 6.4971110978 3 0.2612813304 7.1098266684 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890366614426533 @@ 1 2 -7.793685764656216 @@ 1 3 -7.771168881064140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4395 % Double Excitation Contribution : 8.5605 % ||T1||/||T2|| : 3.2683 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 | 23 | | 0.873011 | | 1 1 | 2 2 | 24 | | -0.209693 | | 1 1 | 3 2 | 25 | | -0.301083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.095799 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.137121 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.117589 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.097921 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.117426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1330 % Double Excitation Contribution : 7.8670 % ||T1||/||T2|| : 3.4222 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 | 24 | | 0.859003 | | 1 1 | 3 2 | 25 | | -0.403559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078411 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116388 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064640 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090251 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116042 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191972 Printed all double excitations greater than 0.056096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2235 % Double Excitation Contribution : 7.7765 % ||T1||/||T2|| : 3.4437 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 | 23 | | 0.381328 | | 1 1 | 2 2 | 24 | | 0.337099 | | 1 1 | 3 2 | 25 | | 0.794688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.092741 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103866 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.096142 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.090186 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.108399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192066 Printed all double excitations greater than 0.055773 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1292358571 3.5166865623 2 0.2188456288 5.9550924875 3 0.2598252908 7.0702058144 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.903214354326751 @@ 1 2 -7.813604582681246 @@ 1 3 -7.772624920700024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7574 % Double Excitation Contribution (+/-): 0.0083 % / 1.2343 % ||T1||/||T2|| : 8.9149 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 | 23 | | 0.861992 | | 1 1 | 2 2 | 24 | | -0.335111 | | 1 1 | 3 2 | 25 | | -0.254478 | | 1 1 | 4 2 | 26 | | -0.207343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038171 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.041777 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040752 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054053 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4915 % Double Excitation Contribution (+/-): 0.0028 % / 1.5057 % ||T1||/||T2|| : 8.0802 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 | 23 | | 0.226850 | | 1 1 | 2 2 | 24 | | 0.805122 | | 1 1 | 3 2 | 25 | | -0.433428 | | 1 1 | 6 2 | 28 | | -0.230467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057787 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034515 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034533 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046102 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0054 % / 2.0655 % ||T1||/||T2|| : 6.8765 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 | 23 | | 0.413307 | | 1 1 | 2 2 | 24 | | 0.292074 | | 1 1 | 3 2 | 25 | | 0.810568 | | 1 1 | 4 2 | 26 | | 0.203724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046373 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041129 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033785 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030327 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030932 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053666 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048143 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.044673 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1786660543 4.8617506486 2 0.2659533715 7.2369593744 3 0.3418861253 9.3031947108 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853784157173307 @@ 2 2 -7.766496839942973 @@ 2 3 -7.690564086193019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9898 % Double Excitation Contribution : 9.0102 % ||T1||/||T2|| : 3.1778 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 | 12 | | 0.794731 | | 2 1 | 2 2 | 13 | | 0.498427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092905 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110187 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.099760 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093212 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.108768 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.064573 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069527 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072616 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190777 Printed all double excitations greater than 0.060034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6987 % Double Excitation Contribution : 8.3013 % ||T1||/||T2|| : 3.3236 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 | 12 | | -0.526511 | | 2 1 | 2 2 | 13 | | 0.772254 | | 2 1 | 4 2 | 15 | | -0.192222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075511 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068059 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067829 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.088164 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099940 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100026 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.084719 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.191519 Printed all double excitations greater than 0.057624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4572 % Double Excitation Contribution : 8.5428 % ||T1||/||T2|| : 3.2720 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 | 14 | | 0.939284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093636 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128053 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107018 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.125438 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124387 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058456 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1628360119 4.4309932828 2 0.2588830991 7.0445674744 3 0.3227950139 8.7836991445 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869614199572133 @@ 2 2 -7.773567112389141 @@ 2 3 -7.709655197556524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3935 % Double Excitation Contribution (+/-): 0.0063 % / 1.6002 % ||T1||/||T2|| : 7.8261 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 | 12 | | 0.744752 | | 2 1 | 2 2 | 13 | | 0.573928 | | 2 1 | 3 2 | 14 | | 0.266134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037100 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046090 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039857 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.039885 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046671 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025625 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030991 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028612 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025494 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0047 % / 1.9921 % ||T1||/||T2|| : 7.0057 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 | 12 | | -0.641328 | | 2 1 | 2 2 | 13 | | 0.691510 | | 2 1 | 3 2 | 14 | | 0.204532 | | 2 1 | 4 2 | 15 | | -0.206295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036186 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.045799 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038673 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042016 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045488 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035803 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043935 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036622 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035823 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1522 % Double Excitation Contribution (+/-): 0.0047 % / 1.8431 % ||T1||/||T2|| : 7.2883 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 | 13 | | -0.322954 | | 2 1 | 3 2 | 14 | | 0.922373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027700 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050316 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055565 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047106 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042592 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027187 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1786660543 4.8617506486 2 0.2659533715 7.2369593744 3 0.3418861253 9.3031947108 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853784157173307 @@ 3 2 -7.766496839942972 @@ 3 3 -7.690564086193020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9898 % Double Excitation Contribution : 9.0102 % ||T1||/||T2|| : 3.1778 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 | 12 | | 0.794731 | | 3 1 | 2 2 | 13 | | 0.498427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092905 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110187 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.099760 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093212 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.108768 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.064573 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069527 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072616 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190777 Printed all double excitations greater than 0.060034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6987 % Double Excitation Contribution : 8.3013 % ||T1||/||T2|| : 3.3236 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 | 12 | | -0.526511 | | 3 1 | 2 2 | 13 | | 0.772254 | | 3 1 | 4 2 | 15 | | -0.192222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075511 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068059 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067829 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.088164 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099940 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100026 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.084719 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.191519 Printed all double excitations greater than 0.057624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4572 % Double Excitation Contribution : 8.5428 % ||T1||/||T2|| : 3.2720 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 | 14 | | 0.939284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093636 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128053 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107018 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.125438 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124387 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1628360119 4.4309932828 2 0.2588830991 7.0445674744 3 0.3227950139 8.7836991445 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869614199572132 @@ 3 2 -7.773567112389141 @@ 3 3 -7.709655197556525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3935 % Double Excitation Contribution (+/-): 0.0063 % / 1.6002 % ||T1||/||T2|| : 7.8261 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 | 12 | | 0.744752 | | 3 1 | 2 2 | 13 | | 0.573928 | | 3 1 | 3 2 | 14 | | 0.266134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037100 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046090 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039857 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.039885 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046671 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025625 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030991 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028612 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025494 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0047 % / 1.9921 % ||T1||/||T2|| : 7.0057 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 | 12 | | -0.641328 | | 3 1 | 2 2 | 13 | | 0.691510 | | 3 1 | 3 2 | 14 | | 0.204532 | | 3 1 | 4 2 | 15 | | -0.206295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036186 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.045799 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038673 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042016 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045488 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035803 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043935 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036622 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035823 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1522 % Double Excitation Contribution (+/-): 0.0047 % / 1.8431 % ||T1||/||T2|| : 7.2883 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 | 13 | | -0.322954 | | 3 1 | 3 2 | 14 | | 0.922373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027700 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050316 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055565 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047106 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042592 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027187 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3381702705 9.2020811592 2 0.5875132534 15.9870488678 3 0.7093168309 19.3014928114 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694279940956368 @@ 4 2 -7.444936958024242 @@ 4 3 -7.323133380592289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2361 % Double Excitation Contribution : 8.7639 % ||T1||/||T2|| : 3.2265 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 | 5 | | 0.951615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104883 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126542 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.114532 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108321 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.126607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8880 % Double Excitation Contribution : 98.1120 % ||T1||/||T2|| : 0.1387 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 | 5 | | -0.040808 | | 4 1 | 3 2 | 7 | | -0.129022 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.355929 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371335 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.266476 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371335 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.332930 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.250736 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.266476 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.250736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8941 Printed all single excitations greater than 0.027481 Printed all double excitations greater than 0.198103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7259 % Double Excitation Contribution : 94.2741 % ||T1||/||T2|| : 0.2464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.083760 | | 4 1 | 3 2 | 7 | | 0.221323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.504647 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.473697 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.272206 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.272203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8266 Printed all single excitations greater than 0.047858 Printed all double excitations greater than 0.194190 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3379986653 9.1974115449 2 0.5796149137 15.7721241111 3 0.6929725167 18.8567413996 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694451546128734 @@ 4 2 -7.452835297741722 @@ 4 3 -7.339477694736930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9297 % Double Excitation Contribution (+/-): 0.0043 % / 2.0661 % ||T1||/||T2|| : 6.8776 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 | 5 | | 0.985453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053209 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064515 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057465 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055444 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0097 % / 99.9903 % ||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 | 12 12 | (-) 254 | -0.358079 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376383 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.277414 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376383 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.347640 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.267370 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.277414 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.267370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9107 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7336 % Double Excitation Contribution (+/-): 0.0056 % / 99.2608 % ||T1||/||T2|| : 0.0860 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 | 5 | | 0.018826 | | 4 1 | 2 2 | 6 | | -0.060251 | | 4 1 | 3 2 | 7 | | -0.057871 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514570 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.341330 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.264582 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514570 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.341330 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.264582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.017130 Printed all double excitations greater than 0.199265 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0324502114637042 Iter. 1: Coupled cluster CC3 energy : -8.0325274938915552 Iter. 2: Coupled cluster CC3 energy : -8.0325415793291217 Iter. 3: Coupled cluster CC3 energy : -8.0325466060286175 Iter. 4: Coupled cluster CC3 energy : -8.0325478064917668 Iter. 5: Coupled cluster CC3 energy : -8.0325477721687353 Iter. 6: Coupled cluster CC3 energy : -8.0325476647561178 Iter. 7: Coupled cluster CC3 energy : -8.0325476745291642 CC3 energy converged to within 0.10D-07 is -8.032547674529 Final 2-norm of the CC vector function: 1.16995437D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0324502115 Total CC3 energy: -8.0325476745 +--------------------------------------------+ ! 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: 1576 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= 0.261281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418367409 3.8595740527 2 0.2387404142 6.4964571377 3 0.2611923211 7.1074046020 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890710933594066 @@ 1 2 -7.793807260310529 @@ 1 3 -7.771355353433982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2838 % Double Excitation Contribution : 8.7162 % ||T1||/||T2|| : 3.2362 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 | 23 | | 0.871874 | | 1 1 | 2 2 | 24 | | -0.210131 | | 1 1 | 3 2 | 25 | | -0.301323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0610 % Double Excitation Contribution : 7.9390 % ||T1||/||T2|| : 3.4053 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 | 24 | | 0.858513 | | 1 1 | 3 2 | 25 | | -0.403652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079109 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117098 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064728 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090797 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1157 % Double Excitation Contribution : 7.8843 % ||T1||/||T2|| : 3.4181 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 | 23 | | 0.382353 | | 1 1 | 2 2 | 24 | | 0.335809 | | 1 1 | 3 2 | 25 | | 0.794046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093664 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104935 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.097040 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.090747 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.108980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056158 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= 0.261192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141837 3.859574 2 0.238740 6.496457 3 0.261192 7.107405 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 -7.771355351197699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2838 % Double Excitation Contribution : 8.7162 % ||T1||/||T2|| : 3.2362 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 | 23 | | 0.871874 | | 1 1 | 2 2 | 24 | | -0.210131 | | 1 1 | 3 2 | 25 | | -0.301323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0610 % Double Excitation Contribution : 7.9390 % ||T1||/||T2|| : 3.4053 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 | 24 | | 0.858513 | | 1 1 | 3 2 | 25 | | -0.403652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079109 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117098 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064728 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090797 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1157 % Double Excitation Contribution : 7.8843 % ||T1||/||T2|| : 3.4181 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 | 23 | | 0.382353 | | 1 1 | 2 2 | 24 | | 0.335809 | | 1 1 | 3 2 | 25 | | 0.794046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093664 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104935 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.097040 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.090747 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.108980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056158 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= 0.238740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141838 3.859604 2 0.238741 6.496461 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 -7.793807136526691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2838 % Double Excitation Contribution : 8.7162 % ||T1||/||T2|| : 3.2362 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 | 23 | | 0.871874 | | 1 1 | 2 2 | 24 | | -0.210129 | | 1 1 | 3 2 | 25 | | -0.301324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0610 % Double Excitation Contribution : 7.9390 % ||T1||/||T2|| : 3.4053 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 | 24 | | 0.858513 | | 1 1 | 3 2 | 25 | | -0.403651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079109 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117098 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.064728 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090797 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.116547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056353 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141842 3.859729 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.890705250504742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2838 % Double Excitation Contribution : 8.7162 % ||T1||/||T2|| : 3.2362 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 | 23 | | 0.871874 | | 1 1 | 2 2 | 24 | | -0.210129 | | 1 1 | 3 2 | 25 | | -0.301324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096932 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.138538 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.118706 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.098678 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.118027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059046 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.259825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1292248671 3.5163875091 2 0.2188694903 5.9557417912 3 0.2597707355 7.0687212904 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.903322807394042 @@ 1 2 -7.813678184273136 @@ 1 3 -7.772776939020788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7379 % Double Excitation Contribution (+/-): 0.0088 % / 1.2533 % ||T1||/||T2|| : 8.8449 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 | 23 | | 0.861911 | | 1 1 | 2 2 | 24 | | -0.334740 | | 1 1 | 3 2 | 25 | | -0.255090 | | 1 1 | 4 2 | 26 | | -0.207035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040983 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4728 % Double Excitation Contribution (+/-): 0.0030 % / 1.5242 % ||T1||/||T2|| : 8.0299 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 | 23 | | 0.225701 | | 1 1 | 2 2 | 24 | | 0.805198 | | 1 1 | 3 2 | 25 | | -0.433565 | | 1 1 | 6 2 | 28 | | -0.230482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058309 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024728 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034722 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034693 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046250 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8990 % Double Excitation Contribution (+/-): 0.0058 % / 2.0952 % ||T1||/||T2|| : 6.8262 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 | 23 | | 0.413795 | | 1 1 | 2 2 | 24 | | 0.292577 | | 1 1 | 3 2 | 25 | | 0.810108 | | 1 1 | 4 2 | 26 | | 0.202963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046757 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041745 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033979 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030529 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.031028 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054113 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048547 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.044962 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028990 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= 0.259771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129225 3.516387 2 0.218869 5.955742 3 0.259771 7.068721 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 -7.772776940436477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7379 % Double Excitation Contribution (+/-): 0.0088 % / 1.2533 % ||T1||/||T2|| : 8.8449 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 | 23 | | 0.861911 | | 1 1 | 2 2 | 24 | | -0.334740 | | 1 1 | 3 2 | 25 | | -0.255090 | | 1 1 | 4 2 | 26 | | -0.207035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040983 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4728 % Double Excitation Contribution (+/-): 0.0030 % / 1.5242 % ||T1||/||T2|| : 8.0299 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 | 23 | | 0.225701 | | 1 1 | 2 2 | 24 | | 0.805198 | | 1 1 | 3 2 | 25 | | -0.433565 | | 1 1 | 6 2 | 28 | | -0.230482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058309 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024728 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034722 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034693 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046250 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8990 % Double Excitation Contribution (+/-): 0.0058 % / 2.0952 % ||T1||/||T2|| : 6.8262 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 | 23 | | 0.413795 | | 1 1 | 2 2 | 24 | | 0.292577 | | 1 1 | 3 2 | 25 | | 0.810108 | | 1 1 | 4 2 | 26 | | 0.202963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046757 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041745 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033979 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030529 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.031028 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054113 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048547 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.044962 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028990 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= 0.218869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129224 3.516359 2 0.218869 5.955719 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 -7.813679039571476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7379 % Double Excitation Contribution (+/-): 0.0088 % / 1.2533 % ||T1||/||T2|| : 8.8449 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 | 23 | | 0.861911 | | 1 1 | 2 2 | 24 | | -0.334738 | | 1 1 | 3 2 | 25 | | -0.255091 | | 1 1 | 4 2 | 26 | | -0.207034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040984 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4728 % Double Excitation Contribution (+/-): 0.0030 % / 1.5242 % ||T1||/||T2|| : 8.0299 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 | 23 | | 0.225699 | | 1 1 | 2 2 | 24 | | 0.805199 | | 1 1 | 3 2 | 25 | | -0.433564 | | 1 1 | 6 2 | 28 | | -0.230483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058309 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024728 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034722 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.034694 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046251 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024716 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129222 3.516299 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.903326056178426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7379 % Double Excitation Contribution (+/-): 0.0088 % / 1.2533 % ||T1||/||T2|| : 8.8449 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 | 23 | | 0.861911 | | 1 1 | 2 2 | 24 | | -0.334738 | | 1 1 | 3 2 | 25 | | -0.255091 | | 1 1 | 4 2 | 26 | | -0.207034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038524 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042179 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040984 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.054381 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022469 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.341886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1785435814 4.8584179915 2 0.2658740421 7.2348007123 3 0.3418547264 9.3023403033 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.854004093137873 @@ 2 2 -7.766673632382559 @@ 2 3 -7.690692948158326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793697 | | 2 1 | 2 2 | 13 | | 0.498834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5969 % Double Excitation Contribution : 8.4031 % ||T1||/||T2|| : 3.3016 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 | 12 | | -0.527208 | | 2 1 | 2 2 | 13 | | 0.771095 | | 2 1 | 4 2 | 15 | | -0.192394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3655 % Double Excitation Contribution : 8.6345 % ||T1||/||T2|| : 3.2529 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 | 14 | | 0.938844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058769 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= 0.341855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178544 4.858418 2 0.265874 7.234801 3 0.341855 9.302340 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 -7.690692947611311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793697 | | 2 1 | 2 2 | 13 | | 0.498834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5969 % Double Excitation Contribution : 8.4031 % ||T1||/||T2|| : 3.3016 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 | 12 | | -0.527208 | | 2 1 | 2 2 | 13 | | 0.771095 | | 2 1 | 4 2 | 15 | | -0.192394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3655 % Double Excitation Contribution : 8.6345 % ||T1||/||T2|| : 3.2529 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 | 14 | | 0.938844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058769 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= 0.265874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178546 4.858492 2 0.265876 7.234855 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 -7.766671624486799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793705 | | 2 1 | 2 2 | 13 | | 0.498822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5968 % Double Excitation Contribution : 8.4032 % ||T1||/||T2|| : 3.3016 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 | 12 | | -0.527195 | | 2 1 | 2 2 | 13 | | 0.771102 | | 2 1 | 4 2 | 15 | | -0.192395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076066 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068466 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068158 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089137 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100644 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100716 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085112 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057976 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178549 4.858573 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.853998381459717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793705 | | 2 1 | 2 2 | 13 | | 0.498822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.322795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627919170 4.4297933994 2 0.2588501743 7.0436715470 3 0.3227765005 8.7831953688 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869755757543019 @@ 2 2 -7.773697500181913 @@ 2 3 -7.709771174038136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744397 | | 2 1 | 2 2 | 13 | | 0.574169 | | 2 1 | 3 2 | 14 | | 0.265973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0050 % / 2.0172 % ||T1||/||T2|| : 6.9607 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 | 12 | | -0.641568 | | 2 1 | 2 2 | 13 | | 0.691193 | | 2 1 | 3 2 | 14 | | 0.204054 | | 2 1 | 4 2 | 15 | | -0.206491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1260 % Double Excitation Contribution (+/-): 0.0050 % / 1.8690 % ||T1||/||T2|| : 7.2362 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 | 13 | | -0.322241 | | 2 1 | 3 2 | 14 | | 0.922479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027379 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= 0.322777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162792 4.429793 2 0.258850 7.043672 3 0.322777 8.783195 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 -7.709771174505494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744397 | | 2 1 | 2 2 | 13 | | 0.574169 | | 2 1 | 3 2 | 14 | | 0.265973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0050 % / 2.0172 % ||T1||/||T2|| : 6.9607 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 | 12 | | -0.641568 | | 2 1 | 2 2 | 13 | | 0.691193 | | 2 1 | 3 2 | 14 | | 0.204054 | | 2 1 | 4 2 | 15 | | -0.206491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1260 % Double Excitation Contribution (+/-): 0.0050 % / 1.8690 % ||T1||/||T2|| : 7.2362 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 | 13 | | -0.322241 | | 2 1 | 3 2 | 14 | | 0.922479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027379 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= 0.258850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162791 4.429765 2 0.258849 7.043633 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.773698898549843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744401 | | 2 1 | 2 2 | 13 | | 0.574165 | | 2 1 | 3 2 | 14 | | 0.265972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0050 % / 2.0172 % ||T1||/||T2|| : 6.9607 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 | 12 | | -0.641563 | | 2 1 | 2 2 | 13 | | 0.691197 | | 2 1 | 3 2 | 14 | | 0.204056 | | 2 1 | 4 2 | 15 | | -0.206492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036205 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036917 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162789 4.429725 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.869758259568123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744401 | | 2 1 | 2 2 | 13 | | 0.574165 | | 2 1 | 3 2 | 14 | | 0.265972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.341886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1785435814 4.8584179915 2 0.2658740421 7.2348007123 3 0.3418547264 9.3023403033 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.854004093137874 @@ 3 2 -7.766673632382560 @@ 3 3 -7.690692948158326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793697 | | 3 1 | 2 2 | 13 | | 0.498834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5969 % Double Excitation Contribution : 8.4031 % ||T1||/||T2|| : 3.3016 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 | 12 | | -0.527208 | | 3 1 | 2 2 | 13 | | 0.771095 | | 3 1 | 4 2 | 15 | | -0.192394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3655 % Double Excitation Contribution : 8.6345 % ||T1||/||T2|| : 3.2529 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 | 14 | | 0.938844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058769 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= 0.341855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178544 4.858418 2 0.265874 7.234801 3 0.341855 9.302340 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 -7.690692947611311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793697 | | 3 1 | 2 2 | 13 | | 0.498834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093822 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110920 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093616 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109129 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065418 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070244 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073273 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5969 % Double Excitation Contribution : 8.4031 % ||T1||/||T2|| : 3.3016 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 | 12 | | -0.527208 | | 3 1 | 2 2 | 13 | | 0.771095 | | 3 1 | 4 2 | 15 | | -0.192394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076068 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068467 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068160 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089136 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100643 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100715 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085111 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3655 % Double Excitation Contribution : 8.6345 % ||T1||/||T2|| : 3.2529 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 | 14 | | 0.938844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094576 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.128951 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107721 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.126018 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.124827 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.060605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191171 Printed all double excitations greater than 0.058769 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= 0.265874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178546 4.858492 2 0.265876 7.234855 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 -7.766671624486800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793705 | | 3 1 | 2 2 | 13 | | 0.498822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5968 % Double Excitation Contribution : 8.4032 % ||T1||/||T2|| : 3.3016 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 | 12 | | -0.527195 | | 3 1 | 2 2 | 13 | | 0.771102 | | 3 1 | 4 2 | 15 | | -0.192395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076066 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.068466 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068158 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089137 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.100644 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.100716 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.085112 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.107618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057976 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178549 4.858573 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.853998381459717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | 12 | | 0.793705 | | 3 1 | 2 2 | 13 | | 0.498822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093823 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110921 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.100386 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.093617 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.109130 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065416 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070242 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073272 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.322795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627919170 4.4297933994 2 0.2588501743 7.0436715470 3 0.3227765005 8.7831953688 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869755757543019 @@ 3 2 -7.773697500181914 @@ 3 3 -7.709771174038137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744397 | | 3 1 | 2 2 | 13 | | 0.574169 | | 3 1 | 3 2 | 14 | | 0.265973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0050 % / 2.0172 % ||T1||/||T2|| : 6.9607 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 | 12 | | -0.641568 | | 3 1 | 2 2 | 13 | | 0.691193 | | 3 1 | 3 2 | 14 | | 0.204054 | | 3 1 | 4 2 | 15 | | -0.206491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1260 % Double Excitation Contribution (+/-): 0.0050 % / 1.8690 % ||T1||/||T2|| : 7.2362 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 | 13 | | -0.322241 | | 3 1 | 3 2 | 14 | | 0.922479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027379 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= 0.322777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162792 4.429793 2 0.258850 7.043672 3 0.322777 8.783195 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 -7.709771174505495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744397 | | 3 1 | 2 2 | 13 | | 0.574169 | | 3 1 | 3 2 | 14 | | 0.265973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037513 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0050 % / 2.0172 % ||T1||/||T2|| : 6.9607 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 | 12 | | -0.641568 | | 3 1 | 2 2 | 13 | | 0.691193 | | 3 1 | 3 2 | 14 | | 0.204054 | | 3 1 | 4 2 | 15 | | -0.206491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036204 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036916 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1260 % Double Excitation Contribution (+/-): 0.0050 % / 1.8690 % ||T1||/||T2|| : 7.2362 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 | 13 | | -0.322241 | | 3 1 | 3 2 | 14 | | 0.922479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.027864 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050849 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055984 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047445 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.042827 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027379 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= 0.258850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162791 4.429765 2 0.258849 7.043633 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.773698898549844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744401 | | 3 1 | 2 2 | 13 | | 0.574165 | | 3 1 | 3 2 | 14 | | 0.265972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.0050 % / 2.0172 % ||T1||/||T2|| : 6.9607 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 | 12 | | -0.641563 | | 3 1 | 2 2 | 13 | | 0.691197 | | 3 1 | 3 2 | 14 | | 0.204056 | | 3 1 | 4 2 | 15 | | -0.206492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.036564 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046126 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038939 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042238 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045675 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036205 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.044285 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.036917 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036031 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.041733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162789 4.429725 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.869758259568122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3707 % Double Excitation Contribution (+/-): 0.0066 % / 1.6227 % ||T1||/||T2|| : 7.7702 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 | 12 | | 0.744401 | | 3 1 | 2 2 | 13 | | 0.574165 | | 3 1 | 3 2 | 14 | | 0.265972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037514 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046452 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040161 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040095 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.046865 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025985 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031324 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.025695 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025529 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.709317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3381150378 9.2005782003 2 0.5834169257 15.8755821203 3 0.7054259767 19.1956172849 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694432636746525 @@ 4 2 -7.449130748811596 @@ 4 3 -7.327121697785071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1285 % Double Excitation Contribution : 8.8715 % ||T1||/||T2|| : 3.2050 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 | 5 | | 0.951043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105953 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127451 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115256 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108863 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8009 % Double Excitation Contribution : 98.1991 % ||T1||/||T2|| : 0.1354 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 | 5 | | -0.040972 | | 4 1 | 3 2 | 7 | | -0.125647 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.357276 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373079 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.264692 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373079 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.334571 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249489 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.264692 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8944 Printed all single excitations greater than 0.026840 Printed all double excitations greater than 0.198191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2058 % Double Excitation Contribution : 94.7942 % ||T1||/||T2|| : 0.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.079469 | | 4 1 | 3 2 | 7 | | 0.211098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.505997 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.479902 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.272017 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.272013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8278 Printed all single excitations greater than 0.045633 Printed all double excitations greater than 0.194725 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= 0.705426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338115 9.200581 2 0.583421 15.875691 3 0.705430 19.195722 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.327117844619305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1285 % Double Excitation Contribution : 8.8715 % ||T1||/||T2|| : 3.2050 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 | 5 | | 0.951043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105953 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127451 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115256 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108863 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8009 % Double Excitation Contribution : 98.1991 % ||T1||/||T2|| : 0.1354 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 | 5 | | -0.040972 | | 4 1 | 3 2 | 7 | | -0.125648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.357275 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373078 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.264691 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373078 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.334572 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249490 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.264691 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8944 Printed all single excitations greater than 0.026840 Printed all double excitations greater than 0.198191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2058 % Double Excitation Contribution : 94.7942 % ||T1||/||T2|| : 0.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.079469 | | 4 1 | 3 2 | 7 | | 0.211098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.505998 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.479901 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.272016 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.272012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8278 Printed all single excitations greater than 0.045632 Printed all double excitations greater than 0.194725 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= 0.583421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338118 9.200665 2 0.583543 15.879001 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= 0.583543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338118 9.200664 2 0.583542 15.878997 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.449005238885515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1286 % Double Excitation Contribution : 8.8714 % ||T1||/||T2|| : 3.2050 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 | 5 | | 0.951044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105956 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127453 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115258 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108864 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.190923 Printed all double excitations greater than 0.059570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8016 % Double Excitation Contribution : 98.1984 % ||T1||/||T2|| : 0.1355 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 | 5 | | -0.040956 | | 4 1 | 3 2 | 7 | | -0.125677 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.357252 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373056 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.264720 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373056 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.334558 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249502 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.264720 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8944 Printed all single excitations greater than 0.026845 Printed all double excitations greater than 0.198190 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338125 9.200838 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.694423103373103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1359 % Double Excitation Contribution : 8.8641 % ||T1||/||T2|| : 3.2065 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 | 5 | | 0.951082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105873 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127381 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.115203 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.108826 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.127070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.190930 Printed all double excitations greater than 0.059545 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.692973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3379841906 9.1970176666 2 0.5753940227 15.6572678251 3 0.6888554277 18.7447097084 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694563483954862 @@ 4 2 -7.457153651782342 @@ 4 3 -7.343692246823345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0046 % / 2.0940 % ||T1||/||T2|| : 6.8301 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 | 5 | | 0.985308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0096 % / 99.9904 % ||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 | 12 12 | (-) 254 | -0.358928 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377904 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.275367 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377904 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.349720 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266134 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.275367 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6836 % Double Excitation Contribution (+/-): 0.0057 % / 99.3108 % ||T1||/||T2|| : 0.0830 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 | 5 | | 0.018651 | | 4 1 | 2 2 | 6 | | -0.058557 | | 4 1 | 3 2 | 7 | | -0.055286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.516998 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.337454 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.266720 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.516998 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.337454 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.266720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.016535 Printed all double excitations greater than 0.199315 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= 0.688855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337984 9.197014 2 0.575398 15.657386 3 0.688860 18.744826 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.343687975409336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0046 % / 2.0940 % ||T1||/||T2|| : 6.8301 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 | 5 | | 0.985308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0096 % / 99.9904 % ||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 | 12 12 | (-) 254 | -0.358928 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377904 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.275367 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377904 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.349720 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266134 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.275367 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6836 % Double Excitation Contribution (+/-): 0.0057 % / 99.3108 % ||T1||/||T2|| : 0.0830 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 | 5 | | 0.018651 | | 4 1 | 2 2 | 6 | | -0.058557 | | 4 1 | 3 2 | 7 | | -0.055286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.516998 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.337454 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.266720 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.516998 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.337454 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.266720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.016535 Printed all double excitations greater than 0.199315 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= 0.575398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337981 9.196920 2 0.575515 15.660553 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= 0.575515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337981 9.196920 2 0.575515 15.660550 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 -7.457033022009922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0046 % / 2.0940 % ||T1||/||T2|| : 6.8301 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 | 5 | | 0.985308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0096 % / 99.9904 % ||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 | 12 12 | (-) 254 | -0.358910 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377883 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.275397 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377883 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.349705 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266149 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.275397 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 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= 0.337981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337974 9.196739 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.694573737415466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0046 % / 2.0940 % ||T1||/||T2|| : 6.8301 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 | 5 | | 0.985308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053848 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065060 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057926 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.055765 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.065682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9782443111 Total MP2 energy: -8.0218473828 Total CC2 energy: -8.0219669933 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1503176 | 4.09035 | 32990.898 | 96.14 | | ^1A1 | 2 | 0.2462787 | 6.70159 | 54051.936 | 96.43 | | ^1A1 | 3 | 0.2667245 | 7.25794 | 58539.259 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1322698 | 3.59924 | 29029.863 | 99.48 | | ^3A1 | 2 | 0.2220030 | 6.04101 | 48724.019 | 99.32 | | ^3A1 | 3 | 0.2652619 | 7.21814 | 58218.247 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1866985 | 5.08032 | 40975.578 | 95.51 | | ^1B1 | 2 | 0.2721221 | 7.40482 | 59723.888 | 95.69 | | ^1B1 | 3 | 0.3506993 | 9.54301 | 76969.592 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1679662 | 4.57059 | 36864.313 | 99.43 | | ^3B1 | 2 | 0.2637765 | 7.17772 | 57892.244 | 99.01 | | ^3B1 | 3 | 0.3288431 | 8.94828 | 72172.725 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1866985 | 5.08032 | 40975.578 | 95.51 | | ^1B2 | 2 | 0.2721221 | 7.40482 | 59723.888 | 95.69 | | ^1B2 | 3 | 0.3506993 | 9.54301 | 76969.592 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1679662 | 4.57059 | 36864.313 | 99.43 | | ^3B2 | 2 | 0.2637765 | 7.17772 | 57892.244 | 99.01 | | ^3B2 | 3 | 0.3288431 | 8.94828 | 72172.725 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3456520 | 9.40567 | 75861.848 | 95.56 | | ^1A2 | 2 | 0.6967856 | 18.96050 | 152926.764 | 0.06 | | ^1A2 | 3 | 0.7807812 | 21.24614 | 171361.655 | 39.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3462119 | 9.42090 | 75984.719 | 99.21 | | ^3A2 | 2 | 0.6965609 | 18.95439 | 152877.443 | 0.00 | | ^3A2 | 3 | 0.7842533 | 21.34062 | 172123.711 | 54.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8716493994 2 ^1A1 -7.7756882514 3 ^1A1 -7.7552425001 1 ^3A1 -7.8896972027 2 ^3A1 -7.7999640256 3 ^3A1 -7.7567051395 1 ^1B1 -7.8352685219 2 ^1B1 -7.7498449363 3 ^1B1 -7.6712677239 1 ^3B1 -7.8540008239 2 ^3B1 -7.7581905166 3 ^3B1 -7.6931238604 1 ^1B2 -7.8352685219 2 ^1B2 -7.7498449363 3 ^1B2 -7.6712677239 1 ^3B2 -7.8540008239 2 ^3B2 -7.7581905166 3 ^3B2 -7.6931238604 1 ^1A2 -7.6763149775 2 ^1A2 -7.3251813814 3 ^1A2 -7.2411858352 1 ^3A2 -7.6757551384 2 ^3A2 -7.3254061038 3 ^3A2 -7.2377136547 Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0219669933 Total CCSD energy: -8.0324502115 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1420836 | 3.86629 | 31183.745 | 91.44 | | ^1A1 | 2 | 0.2387644 | 6.49711 | 52402.738 | 92.13 | | ^1A1 | 3 | 0.2612813 | 7.10983 | 57344.623 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1292359 | 3.51669 | 28363.992 | 98.76 | | ^3A1 | 2 | 0.2188456 | 5.95509 | 48031.063 | 98.49 | | ^3A1 | 3 | 0.2598253 | 7.07021 | 57025.059 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1786661 | 4.86175 | 39212.666 | 90.99 | | ^1B1 | 2 | 0.2659534 | 7.23696 | 58370.018 | 91.70 | | ^1B1 | 3 | 0.3418861 | 9.30319 | 75035.331 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1628360 | 4.43099 | 35738.373 | 98.39 | | ^3B1 | 2 | 0.2588831 | 7.04457 | 56818.272 | 98.00 | | ^3B1 | 3 | 0.3227950 | 8.78370 | 70845.316 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1786661 | 4.86175 | 39212.666 | 90.99 | | ^1B2 | 2 | 0.2659534 | 7.23696 | 58370.018 | 91.70 | | ^1B2 | 3 | 0.3418861 | 9.30319 | 75035.331 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1628360 | 4.43099 | 35738.373 | 98.39 | | ^3B2 | 2 | 0.2588831 | 7.04457 | 56818.272 | 98.00 | | ^3B2 | 3 | 0.3227950 | 8.78370 | 70845.316 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3381703 | 9.20208 | 74219.795 | 91.24 | | ^1A2 | 2 | 0.5875133 | 15.98705 | 128944.254 | 1.89 | | ^1A2 | 3 | 0.7093168 | 19.30149 | 155677.049 | 5.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3379987 | 9.19741 | 74182.132 | 97.93 | | ^3A2 | 2 | 0.5796149 | 15.77212 | 127210.768 | 0.00 | | ^3A2 | 3 | 0.6929725 | 18.85674 | 152089.886 | 0.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8903666144 2 ^1A1 -7.7936857647 3 ^1A1 -7.7711688811 1 ^3A1 -7.9032143543 2 ^3A1 -7.8136045827 3 ^3A1 -7.7726249207 1 ^1B1 -7.8537841572 2 ^1B1 -7.7664968399 3 ^1B1 -7.6905640862 1 ^3B1 -7.8696141996 2 ^3B1 -7.7735671124 3 ^3B1 -7.7096551976 1 ^1B2 -7.8537841572 2 ^1B2 -7.7664968399 3 ^1B2 -7.6905640862 1 ^3B2 -7.8696141996 2 ^3B2 -7.7735671124 3 ^3B2 -7.7096551976 1 ^1A2 -7.6942799410 2 ^1A2 -7.4449369580 3 ^1A2 -7.3231333806 1 ^3A2 -7.6944515461 2 ^3A2 -7.4528352977 3 ^3A2 -7.3394776947 Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0324502115 Total CC3 energy: -8.0325476745 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1418424 | 3.85973 | 31130.813 | 91.28 | | ^1A1 | 2 | 0.2387405 | 6.49646 | 52397.491 | 92.06 | | ^1A1 | 3 | 0.2611923 | 7.10740 | 57325.088 | 92.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1292216 | 3.51630 | 28360.867 | 98.74 | | ^3A1 | 2 | 0.2188686 | 5.95572 | 48036.113 | 98.47 | | ^3A1 | 3 | 0.2597707 | 7.06872 | 57013.086 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1785493 | 4.85857 | 39187.040 | 90.88 | | ^1B1 | 2 | 0.2658761 | 7.23486 | 58353.048 | 91.60 | | ^1B1 | 3 | 0.3418547 | 9.30234 | 75028.439 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1627894 | 4.42973 | 35728.147 | 98.37 | | ^3B1 | 2 | 0.2588488 | 7.04363 | 56810.739 | 97.98 | | ^3B1 | 3 | 0.3227765 | 8.78320 | 70841.253 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1785493 | 4.85857 | 39187.040 | 90.88 | | ^1B2 | 2 | 0.2658761 | 7.23486 | 58353.048 | 91.60 | | ^1B2 | 3 | 0.3418547 | 9.30234 | 75028.439 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1627894 | 4.42973 | 35728.147 | 98.37 | | ^3B2 | 2 | 0.2588488 | 7.04363 | 56810.739 | 97.98 | | ^3B2 | 3 | 0.3227765 | 8.78320 | 70841.253 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3381246 | 9.20084 | 74209.765 | 91.14 | | ^1A2 | 2 | 0.5835424 | 15.87900 | 128072.760 | 1.80 | | ^1A2 | 3 | 0.7054298 | 19.19572 | 154823.950 | 5.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3379739 | 9.19674 | 74176.705 | 97.90 | | ^3A2 | 2 | 0.5755147 | 15.66055 | 126310.865 | 0.00 | | ^3A2 | 3 | 0.6888597 | 18.74483 | 151187.227 | 0.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8907052505 2 ^1A1 -7.7938071365 3 ^1A1 -7.7713553512 1 ^3A1 -7.9033260562 2 ^3A1 -7.8136790396 3 ^3A1 -7.7727769404 1 ^1B1 -7.8539983815 2 ^1B1 -7.7666716245 3 ^1B1 -7.6906929476 1 ^3B1 -7.8697582596 2 ^3B1 -7.7736988985 3 ^3B1 -7.7097711745 1 ^1B2 -7.8539983815 2 ^1B2 -7.7666716245 3 ^1B2 -7.6906929476 1 ^3B2 -7.8697582596 2 ^3B2 -7.7736988985 3 ^3B2 -7.7097711745 1 ^1A2 -7.6944231034 2 ^1A2 -7.4490052389 3 ^1A2 -7.3271178446 1 ^3A2 -7.6945737374 2 ^3A2 -7.4570330220 3 ^3A2 -7.3436879754 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 613.733 104.160 Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 14 seconds Total wall time used in DALTON: 1 minute 44 seconds Date and time (Linux) : Wed Oct 9 17:25:53 2019 Host name : nazare063.cluster