************************************************************************ *************** 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 17:22:01 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.43961394 Isotope 1 1 : 0.00000000 0.00000000 3.06038606 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4396139375 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.022955 0.000000 1.000000 0.000000 IC 3.022955 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 167180.47 MHz ( 5.576540 cm-1) @ Nuclear repulsion energy : 0.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.74154425 4.42656367 14.76542705 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.01 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.480036 -0.574155 -0.173084 -0.076724 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 17:22:01 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.92184542422 6.29D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.968634 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97384912818 1.62D-01 -5.20D-02 2 0 0 0 Virial theorem: -V/T = 2.002359 @ MULPOP Li 0.40; H -0.40; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.97836313708 2.92D-02 -4.51D-03 2 0 0 0 Virial theorem: -V/T = 2.009570 @ MULPOP Li 0.26; H -0.26; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.97866659742 5.29D-03 -3.03D-04 2 0 0 0 Virial theorem: -V/T = 2.010324 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 5 -7.97868322924 1.56D-03 -1.66D-05 2 0 0 0 Virial theorem: -V/T = 2.010237 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 6 -7.97868510818 2.26D-04 -1.88D-06 2 0 0 0 Virial theorem: -V/T = 2.010213 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 7 -7.97868513573 1.52D-05 -2.75D-08 2 0 0 0 Virial theorem: -V/T = 2.010206 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 8 -7.97868513580 1.74D-06 -7.87D-11 2 0 0 0 Virial theorem: -V/T = 2.010206 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 9 -7.97868513581 4.21D-07 -1.37D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.978685135806 4.21D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.47088713 -0.28599353 -0.00348432 0.10198274 0.14736434 0.25675251 0.35994331 0.50992044 0.72758141 0.90377633 1.96435172 2 B1 0.04024845 0.17234043 0.36073327 1.74840580 3 B2 0.04024845 0.17234043 0.36073327 1.74840580 4 A2 0.35994331 E(LUMO) : -0.00348432 au (symmetry 1) - E(HOMO) : -0.28599353 au (symmetry 1) ------------------------------------------ gap : 0.28250922 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.978685135806 @ Nuclear repulsion: 0.857142857143 @ Electronic energy: -8.835827992949 @ Final gradient norm: 0.000000420539 Date and time (Linux) : Wed Oct 9 17:22:01 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0005 -0.0229 0.1258 -0.0068 -0.4567 -0.2683 -0.0000 2 Li :s 0.0021 0.2615 0.0392 0.1040 -1.4375 -0.8597 -0.0000 3 Li :s -0.0043 0.1376 -0.7817 0.5495 1.7382 0.4377 0.0000 4 Li :pz -0.0101 0.2249 0.2219 -0.3899 0.6414 -0.9550 -0.0000 5 Li :pz 0.0022 0.0321 0.4813 1.1590 -0.1786 0.3002 -0.0000 6 Li :dxx -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 -0.5000 7 Li :dyy -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 0.5000 8 Li :dzz -0.0033 0.0227 -0.0198 0.0443 -0.0834 0.2293 -0.0000 9 H :s 0.0033 0.6404 0.1237 -0.1701 0.0086 0.1757 0.0000 10 H :s 0.0062 -0.0023 0.0135 -0.5346 -0.2851 0.5292 0.0000 11 H :pz -0.0016 -0.0097 0.0007 0.0066 -0.0005 0.0197 0.0000 Orbital 8 9 10 11 1 Li :s 0.4104 0.7838 -0.1541 0.3810 2 Li :s 1.0781 3.5714 -0.3078 1.1729 3 Li :s 0.2677 0.3712 -0.3291 0.0344 4 Li :pz 1.5816 -0.2452 0.0057 0.9505 5 Li :pz 0.1224 -0.0302 -0.2707 -0.0523 6 Li :dxx -0.3863 -1.0302 -0.0005 -0.2641 7 Li :dyy -0.3863 -1.0302 -0.0005 -0.2641 8 Li :dzz 0.8547 -1.1780 0.2181 0.2222 9 H :s 0.1067 -0.0238 -2.4229 0.1627 10 H :s -2.6180 0.4381 2.6571 -1.3913 11 H :pz 0.0154 -0.0444 0.0357 1.1361 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.1030 -1.2671 0.1640 -0.1398 2 Li :px 0.9304 0.8816 -0.0597 0.0249 3 Li :dxz -0.0557 0.1267 0.9889 -0.2554 4 H :px 0.0061 -0.0094 0.0078 1.0368 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.1030 -1.2671 0.1640 -0.1398 2 Li :py 0.9304 0.8816 -0.0597 0.0249 3 Li :dyz -0.0557 0.1267 0.9889 -0.2554 4 H :py 0.0061 -0.0094 0.0078 1.0368 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:22:01 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4709 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -8.0012121193541947 Iter. 1: Coupled cluster CC2 energy : -8.0012091854753837 Iter. 2: Coupled cluster CC2 energy : -8.0013995568291918 Iter. 3: Coupled cluster CC2 energy : -8.0014282466747364 Iter. 4: Coupled cluster CC2 energy : -8.0014229477644676 Iter. 5: Coupled cluster CC2 energy : -8.0014233846505025 Iter. 6: Coupled cluster CC2 energy : -8.0014234370373813 Iter. 7: Coupled cluster CC2 energy : -8.0014234416029772 CC2 energy converged to within 0.10D-07 is -8.001423441603 Final 2-norm of the CC vector function: 8.06619626D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9786851358 Total MP2 energy: -8.0012121194 Total CC2 energy: -8.0014234416 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1243491919 3.3837136377 2 0.2407098406 6.5500479559 3 0.2706885855 7.3658111016 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877074249675076 @@ 1 2 -7.760713600995870 @@ 1 3 -7.730734856093158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3637 % Double Excitation Contribution : 4.6363 % ||T1||/||T2|| : 4.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.945673 | | 1 1 | 3 1 | 3 | | 0.200895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115569 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137838 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078097 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.062166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1675 % Double Excitation Contribution : 2.8325 % ||T1||/||T2|| : 5.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.962293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057779 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119363 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050377 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.047136 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.051410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0599 % Double Excitation Contribution : 4.9401 % ||T1||/||T2|| : 4.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.221488 | | 1 1 | 3 1 | 3 | | 0.934688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128843 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.129376 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082001 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.066514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194997 Printed all double excitations greater than 0.044453 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1013324180 2.7573953599 2 0.2022373062 5.5031570414 3 0.2685415634 7.3073876567 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.900091023573743 @@ 1 2 -7.799186135372152 @@ 1 3 -7.732881878249825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4849 % Double Excitation Contribution (+/-): 0.0000 % / 0.5151 % ||T1||/||T2|| : 13.8968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.895146 | | 1 1 | 2 1 | 2 | | -0.351789 | | 1 1 | 4 1 | 4 | | 0.216862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043611 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014865 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037315 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.031918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3234 % Double Excitation Contribution (+/-): 0.0000 % / 0.6766 % ||T1||/||T2|| : 12.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.343061 | | 1 1 | 2 1 | 2 | | 0.851815 | | 1 1 | 3 1 | 3 | | 0.304674 | | 1 1 | 4 1 | 4 | | -0.206054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063891 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024694 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.031493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2087 % Double Excitation Contribution (+/-): 0.0000 % / 0.7913 % ||T1||/||T2|| : 11.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.252110 | | 1 1 | 3 1 | 3 | | 0.716012 | | 1 1 | 4 1 | 4 | | 0.619925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032379 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.030980 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032964 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044162 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021589 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033209 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.025186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615484580 4.3959571589 2 0.2666766989 7.2566421141 3 0.4337895689 11.8040146251 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.839874983614322 @@ 2 2 -7.734746742683477 @@ 2 3 -7.567633872722602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6606 % Double Excitation Contribution : 5.3394 % ||T1||/||T2|| : 4.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.916811 | | 2 1 | 2 1 | 2 | | -0.320254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116121 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.133820 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089642 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066508 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.194587 Printed all double excitations greater than 0.046214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1967 % Double Excitation Contribution : 4.8033 % ||T1||/||T2|| : 4.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.326466 | | 2 1 | 2 1 | 2 | | 0.917278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.062088 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.104638 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.112977 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.103005 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.065316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9197 % Double Excitation Contribution : 4.0803 % ||T1||/||T2|| : 4.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.976317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066161 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.052004 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.076655 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.092738 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.094869 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040400 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485541231 4.0423633208 2 0.2610305382 7.1030022652 3 0.3923956429 10.6776286022 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.852869318461054 @@ 2 2 -7.740392903414764 @@ 2 3 -7.609027798669114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2900 % Double Excitation Contribution (+/-): 0.0000 % / 0.7100 % ||T1||/||T2|| : 11.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.898881 | | 2 1 | 2 1 | 2 | | -0.393392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038171 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051631 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032463 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0479 % Double Excitation Contribution (+/-): 0.0000 % / 0.9521 % ||T1||/||T2|| : 10.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.412547 | | 2 1 | 2 1 | 2 | | 0.890557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027375 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036660 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.041416 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.050807 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034958 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2662 % Double Excitation Contribution (+/-): 0.0000 % / 0.7338 % ||T1||/||T2|| : 11.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.212304 | | 2 1 | 3 1 | 3 | | -0.968946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022058 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018745 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.041064 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.044316 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.032200 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017132 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615484580 4.3959571589 2 0.2666766989 7.2566421141 3 0.4337895689 11.8040146251 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.839874983614324 @@ 3 2 -7.734746742683478 @@ 3 3 -7.567633872722602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6606 % Double Excitation Contribution : 5.3394 % ||T1||/||T2|| : 4.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.916811 | | 3 1 | 2 1 | 2 | | -0.320254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116121 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.133820 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089642 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066508 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.194587 Printed all double excitations greater than 0.046214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1967 % Double Excitation Contribution : 4.8033 % ||T1||/||T2|| : 4.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.326466 | | 3 1 | 2 1 | 2 | | 0.917278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.062088 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.104638 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.112977 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.103005 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.065316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9197 % Double Excitation Contribution : 4.0803 % ||T1||/||T2|| : 4.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.976317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066161 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.052004 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.076655 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.092738 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.094869 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040400 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485541231 4.0423633208 2 0.2610305382 7.1030022652 3 0.3923956429 10.6776286022 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.852869318461053 @@ 3 2 -7.740392903414767 @@ 3 3 -7.609027798669114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2900 % Double Excitation Contribution (+/-): 0.0000 % / 0.7100 % ||T1||/||T2|| : 11.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.898881 | | 3 1 | 2 1 | 2 | | -0.393392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038171 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051631 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032463 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0479 % Double Excitation Contribution (+/-): 0.0000 % / 0.9521 % ||T1||/||T2|| : 10.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.412547 | | 3 1 | 2 1 | 2 | | 0.890557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027375 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036660 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.041416 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.050807 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034958 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2662 % Double Excitation Contribution (+/-): 0.0000 % / 0.7338 % ||T1||/||T2|| : 11.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.212304 | | 3 1 | 3 1 | 3 | | -0.968946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022058 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018745 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.041064 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.044316 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.032200 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017132 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4212494593 11.4627808858 2 0.6533827203 17.7794482379 3 0.7845759721 21.3493982189 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580173982283176 @@ 4 2 -7.348040721314067 @@ 4 3 -7.216847469496537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3705 % Double Excitation Contribution : 5.6295 % ||T1||/||T2|| : 4.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.971445 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064239 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050006 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.108085 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.117435 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.109983 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.067064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.194289 Printed all double excitations greater than 0.047453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3441 % Double Excitation Contribution : 99.6559 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.058659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.997992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.058659 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707088 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707126 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4219493370 11.4818255265 2 0.6524839703 17.7549920072 3 0.7845772289 21.3494324170 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.579474104591821 @@ 4 2 -7.348939471285484 @@ 4 3 -7.216846212737966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2100 % Double Excitation Contribution (+/-): 0.0000 % / 0.7900 % ||T1||/||T2|| : 11.2063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.996042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.044162 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.052865 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.042663 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.033842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.996042 Printed all double excitations greater than 0.017777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0013 % Double Excitation Contribution (+/-): 0.0000 % / 99.9987 % ||T1||/||T2|| : 0.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.003594 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999993 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000719 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0014234416029772 Iter. 1: Coupled cluster CCSD energy : -8.0070554456490104 Iter. 2: Coupled cluster CCSD energy : -8.0095551330637242 Iter. 3: Coupled cluster CCSD energy : -8.0098016572204553 Iter. 4: Coupled cluster CCSD energy : -8.0099378567176913 Iter. 5: Coupled cluster CCSD energy : -8.0099249601195996 Iter. 6: Coupled cluster CCSD energy : -8.0099284478947137 Iter. 7: Coupled cluster CCSD energy : -8.0099327823397477 Iter. 8: Coupled cluster CCSD energy : -8.0099335899000881 Iter. 9: Coupled cluster CCSD energy : -8.0099334707863896 Iter. 10: Coupled cluster CCSD energy : -8.0099334293940334 Iter. 11: Coupled cluster CCSD energy : -8.0099334314986166 CCSD energy converged to within 0.10D-07 is -8.009933431499 Final 2-norm of the CC vector function: 6.09224873D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0014234416 Total CCSD energy: -8.0099334315 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1142323464 3.1084202658 2 0.2307823569 6.2799073831 3 0.2628988325 7.1538411386 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895701085144796 @@ 1 2 -7.779151074575014 @@ 1 3 -7.747034599030594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0593 % Double Excitation Contribution : 10.9407 % ||T1||/||T2|| : 2.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910089 | | 1 1 | 3 1 | 3 | | 0.199569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.188742 Printed all double excitations greater than 0.066153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9422 % Double Excitation Contribution : 8.0578 % ||T1||/||T2|| : 3.3779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928555 | | 1 1 | 3 1 | 3 | | 0.202436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8065 % Double Excitation Contribution : 10.1935 % ||T1||/||T2|| : 2.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.230244 | | 1 1 | 3 1 | 3 | | 0.901090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189533 Printed all double excitations greater than 0.063854 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985884399 2.6827279178 2 0.1995710064 5.4306033325 3 0.2619250407 7.1273429177 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911344991562736 @@ 1 2 -7.810362425091275 @@ 1 3 -7.748008390763340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905684 | | 1 1 | 2 1 | 2 | | -0.321084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.0000 % / 1.6750 % ||T1||/||T2|| : 7.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.273709 | | 1 1 | 2 1 | 2 | | 0.871169 | | 1 1 | 3 1 | 3 | | 0.302822 | | 1 1 | 4 1 | 4 | | -0.207453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4156 % Double Excitation Contribution (+/-): 0.0000 % / 2.5844 % ||T1||/||T2|| : 6.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.258957 | | 1 1 | 3 1 | 3 | | 0.896176 | | 1 1 | 4 1 | 4 | | 0.267408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.032152 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512573744 4.1159225295 2 0.2567102025 6.9854399518 3 0.4212522926 11.4628579843 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858676057092921 @@ 2 2 -7.753223228964241 @@ 2 3 -7.588681138859513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.877594 | | 2 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.349512 | | 2 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9262 % Double Excitation Contribution : 11.0738 % ||T1||/||T2|| : 2.8338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.936932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188601 Printed all double excitations greater than 0.066555 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410770833 3.8389027164 2 0.2524841494 6.8704431964 3 0.3849676592 10.4755028822 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868856348217270 @@ 2 2 -7.757449282092534 @@ 2 3 -7.624965772325909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.890723 | | 2 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.415358 | | 2 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7090 % Double Excitation Contribution (+/-): 0.0000 % / 2.2910 % ||T1||/||T2|| : 6.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030272 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512573744 4.1159225295 2 0.2567102025 6.9854399518 3 0.4212522926 11.4628579843 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858676057092921 @@ 3 2 -7.753223228964241 @@ 3 3 -7.588681138859513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.877594 | | 3 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.349512 | | 3 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9262 % Double Excitation Contribution : 11.0738 % ||T1||/||T2|| : 2.8338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.936932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188601 Printed all double excitations greater than 0.066555 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410770833 3.8389027164 2 0.2524841494 6.8704431964 3 0.3849676592 10.4755028822 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868856348217270 @@ 3 2 -7.757449282092535 @@ 3 3 -7.624965772325908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.890723 | | 3 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.415358 | | 3 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7090 % Double Excitation Contribution (+/-): 0.0000 % / 2.2910 % ||T1||/||T2|| : 6.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030272 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4094801493 11.1425216687 2 0.5630122204 15.3203418446 3 0.6548797837 17.8201854044 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600453282209073 @@ 4 2 -7.446921211084770 @@ 4 3 -7.355053647844043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1939 % Double Excitation Contribution : 11.8061 % ||T1||/||T2|| : 2.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.939116 Printed all double excitations greater than 0.068720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2697 % Double Excitation Contribution : 99.7303 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.051933 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.634682 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4098369483 11.1522306647 2 0.5517831423 15.0147830847 3 0.6597458705 17.9525983635 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600096483159057 @@ 4 2 -7.458150289233865 @@ 4 3 -7.350187560983185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2373 % Double Excitation Contribution (+/-): 0.0000 % / 2.7627 % ||T1||/||T2|| : 5.9327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.986090 Printed all double excitations greater than 0.033243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 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 : 17.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1036 % Double Excitation Contribution (+/-): 0.0000 % / 99.8964 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.032188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.006438 Printed all double excitations greater than 0.199896 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0099334314986166 Iter. 1: Coupled cluster CC3 energy : -8.0099334403065043 CC3 energy converged to within 0.10D-07 is -8.009933440307 Final 2-norm of the CC vector function: 2.03418143D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0099334315 Total CC3 energy: -8.0099334403 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.262899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1142323653 3.1084207821 2 0.2307823585 6.2799074256 3 0.2628988415 7.1538413850 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895701074980730 @@ 1 2 -7.779151081820902 @@ 1 3 -7.747034598786597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0593 % Double Excitation Contribution : 10.9407 % ||T1||/||T2|| : 2.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910089 | | 1 1 | 3 1 | 3 | | 0.199569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.188742 Printed all double excitations greater than 0.066153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9422 % Double Excitation Contribution : 8.0578 % ||T1||/||T2|| : 3.3779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928555 | | 1 1 | 3 1 | 3 | | 0.202437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8065 % Double Excitation Contribution : 10.1935 % ||T1||/||T2|| : 2.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.230244 | | 1 1 | 3 1 | 3 | | 0.901090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189533 Printed all double excitations greater than 0.063854 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= 0.262899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114232 3.108421 2 0.230782 6.279907 3 0.262899 7.153841 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 -7.747034598786598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0593 % Double Excitation Contribution : 10.9407 % ||T1||/||T2|| : 2.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910089 | | 1 1 | 3 1 | 3 | | 0.199569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.188742 Printed all double excitations greater than 0.066153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9422 % Double Excitation Contribution : 8.0578 % ||T1||/||T2|| : 3.3779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928555 | | 1 1 | 3 1 | 3 | | 0.202437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8065 % Double Excitation Contribution : 10.1935 % ||T1||/||T2|| : 2.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.230244 | | 1 1 | 3 1 | 3 | | 0.901090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189533 Printed all double excitations greater than 0.063854 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= 0.230782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114232 3.108421 2 0.230782 6.279907 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 -7.779151081820903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0593 % Double Excitation Contribution : 10.9407 % ||T1||/||T2|| : 2.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910089 | | 1 1 | 3 1 | 3 | | 0.199569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.188742 Printed all double excitations greater than 0.066153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9422 % Double Excitation Contribution : 8.0578 % ||T1||/||T2|| : 3.3779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.928555 | | 1 1 | 3 1 | 3 | | 0.202437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056773 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114232 3.108421 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.895701074980730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0593 % Double Excitation Contribution : 10.9407 % ||T1||/||T2|| : 2.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910089 | | 1 1 | 3 1 | 3 | | 0.199569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.188742 Printed all double excitations greater than 0.066153 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.261925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985884448 2.6827280489 2 0.1995710243 5.4306038188 3 0.2619250526 7.1273432402 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911344995549869 @@ 1 2 -7.810362416030321 @@ 1 3 -7.748008387717634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905684 | | 1 1 | 2 1 | 2 | | -0.321084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.0000 % / 1.6750 % ||T1||/||T2|| : 7.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.273709 | | 1 1 | 2 1 | 2 | | 0.871169 | | 1 1 | 3 1 | 3 | | 0.302822 | | 1 1 | 4 1 | 4 | | -0.207453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4156 % Double Excitation Contribution (+/-): 0.0000 % / 2.5844 % ||T1||/||T2|| : 6.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.258957 | | 1 1 | 3 1 | 3 | | 0.896176 | | 1 1 | 4 1 | 4 | | 0.267408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.032152 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= 0.261925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098588 2.682728 2 0.199571 5.430604 3 0.261925 7.127343 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 -7.748008387717634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905684 | | 1 1 | 2 1 | 2 | | -0.321084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.0000 % / 1.6750 % ||T1||/||T2|| : 7.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.273709 | | 1 1 | 2 1 | 2 | | 0.871169 | | 1 1 | 3 1 | 3 | | 0.302822 | | 1 1 | 4 1 | 4 | | -0.207453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4156 % Double Excitation Contribution (+/-): 0.0000 % / 2.5844 % ||T1||/||T2|| : 6.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.258957 | | 1 1 | 3 1 | 3 | | 0.896176 | | 1 1 | 4 1 | 4 | | 0.267408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.032152 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= 0.199571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098588 2.682728 2 0.199571 5.430604 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.810362416030321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905684 | | 1 1 | 2 1 | 2 | | -0.321084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.0000 % / 1.6750 % ||T1||/||T2|| : 7.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.273709 | | 1 1 | 2 1 | 2 | | 0.871169 | | 1 1 | 3 1 | 3 | | 0.302822 | | 1 1 | 4 1 | 4 | | -0.207453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025884 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098588 2.682728 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.911344995549869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.0000 % / 1.3670 % ||T1||/||T2|| : 8.4942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905684 | | 1 1 | 2 1 | 2 | | -0.321084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.421252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512573845 4.1159228055 2 0.2567102128 6.9854402323 3 0.4212523034 11.4628582761 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858676055758457 @@ 2 2 -7.753223227464128 @@ 2 3 -7.588681136945148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.877594 | | 2 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.349512 | | 2 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9262 % Double Excitation Contribution : 11.0738 % ||T1||/||T2|| : 2.8338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.936932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188601 Printed all double excitations greater than 0.066555 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= 0.421252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151257 4.115923 2 0.256710 6.985440 3 0.421252 11.462858 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 -7.588681136945148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.877594 | | 2 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.349512 | | 2 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9262 % Double Excitation Contribution : 11.0738 % ||T1||/||T2|| : 2.8338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.936932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188601 Printed all double excitations greater than 0.066555 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= 0.256710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151257 4.115923 2 0.256710 6.985440 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.753223227464127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.877594 | | 2 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.349512 | | 2 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151257 4.115923 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.858676055758457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.877594 | | 2 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.384968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410770950 3.8389030358 2 0.2524841611 6.8704435158 3 0.3849676723 10.4755032400 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868856345288830 @@ 2 2 -7.757449279163675 @@ 2 3 -7.624965767983179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.890723 | | 2 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.415358 | | 2 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7090 % Double Excitation Contribution (+/-): 0.0000 % / 2.2910 % ||T1||/||T2|| : 6.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030272 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= 0.384968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141077 3.838903 2 0.252484 6.870444 3 0.384968 10.475503 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 -7.624965767983178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.890723 | | 2 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.415358 | | 2 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7090 % Double Excitation Contribution (+/-): 0.0000 % / 2.2910 % ||T1||/||T2|| : 6.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030272 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= 0.252484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141077 3.838903 2 0.252484 6.870444 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.757449279163675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.890723 | | 2 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.415358 | | 2 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141077 3.838903 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.868856345288830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.890723 | | 2 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.421252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512573845 4.1159228055 2 0.2567102128 6.9854402323 3 0.4212523034 11.4628582761 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858676055758457 @@ 3 2 -7.753223227464129 @@ 3 3 -7.588681136945148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.877594 | | 3 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.349512 | | 3 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9262 % Double Excitation Contribution : 11.0738 % ||T1||/||T2|| : 2.8338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.936932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188601 Printed all double excitations greater than 0.066555 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= 0.421252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151257 4.115923 2 0.256710 6.985440 3 0.421252 11.462858 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 -7.588681136945148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.877594 | | 3 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.349512 | | 3 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9262 % Double Excitation Contribution : 11.0738 % ||T1||/||T2|| : 2.8338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.936932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188601 Printed all double excitations greater than 0.066555 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= 0.256710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151257 4.115923 2 0.256710 6.985440 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.753223227464129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.877594 | | 3 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1681 % Double Excitation Contribution : 10.8319 % ||T1||/||T2|| : 2.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.349512 | | 3 1 | 2 1 | 2 | | 0.874500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188858 Printed all double excitations greater than 0.065824 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151257 4.115923 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.858676055758457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5436 % Double Excitation Contribution : 11.4564 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.877594 | | 3 1 | 2 1 | 2 | | -0.332783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188195 Printed all double excitations greater than 0.067695 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.384968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410770950 3.8389030358 2 0.2524841611 6.8704435158 3 0.3849676723 10.4755032400 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868856345288830 @@ 3 2 -7.757449279163676 @@ 3 3 -7.624965767983179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.890723 | | 3 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.415358 | | 3 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7090 % Double Excitation Contribution (+/-): 0.0000 % / 2.2910 % ||T1||/||T2|| : 6.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030272 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= 0.384968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141077 3.838903 2 0.252484 6.870444 3 0.384968 10.475503 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 -7.624965767983178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.890723 | | 3 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.415358 | | 3 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7090 % Double Excitation Contribution (+/-): 0.0000 % / 2.2910 % ||T1||/||T2|| : 6.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030272 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= 0.252484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141077 3.838903 2 0.252484 6.870444 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.757449279163676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.890723 | | 3 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.0000 % / 2.5987 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.415358 | | 3 1 | 2 1 | 2 | | 0.882544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141077 3.838903 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.868856345288830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7073 % Double Excitation Contribution (+/-): 0.0000 % / 2.2927 % ||T1||/||T2|| : 6.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.890723 | | 3 1 | 2 1 | 2 | | -0.396385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030284 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.654880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4094801594 11.1425219442 2 0.5630122294 15.3203420888 3 0.6548797925 17.8201856440 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600453280890024 @@ 4 2 -7.446921210916313 @@ 4 3 -7.355053647844038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1939 % Double Excitation Contribution : 11.8061 % ||T1||/||T2|| : 2.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.939116 Printed all double excitations greater than 0.068720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2697 % Double Excitation Contribution : 99.7303 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.051933 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.634682 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409480 11.142522 2 0.563012 15.320342 3 0.654880 17.820186 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.355053647844038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1939 % Double Excitation Contribution : 11.8061 % ||T1||/||T2|| : 2.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.939116 Printed all double excitations greater than 0.068720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2697 % Double Excitation Contribution : 99.7303 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.051933 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.634682 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409480 11.142522 2 0.563012 15.320342 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.446921210916313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1939 % Double Excitation Contribution : 11.8061 % ||T1||/||T2|| : 2.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.939116 Printed all double excitations greater than 0.068720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2697 % Double Excitation Contribution : 99.7303 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.051933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.051933 Printed all double excitations greater than 0.199730 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409480 11.142522 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.600453280890024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1939 % Double Excitation Contribution : 11.8061 % ||T1||/||T2|| : 2.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.939116 Printed all double excitations greater than 0.068720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.659746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4098369616 11.1522310249 2 0.5517831511 15.0147833244 3 0.6597458793 17.9525986039 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600096478729137 @@ 4 2 -7.458150289233863 @@ 4 3 -7.350187560959017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2373 % Double Excitation Contribution (+/-): 0.0000 % / 2.7627 % ||T1||/||T2|| : 5.9327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 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 : 17.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1036 % Double Excitation Contribution (+/-): 0.0000 % / 99.8964 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.032188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.006438 Printed all double excitations greater than 0.199896 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= 0.659746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409837 11.152231 2 0.551783 15.014783 3 0.659746 17.952599 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.350187560959017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2373 % Double Excitation Contribution (+/-): 0.0000 % / 2.7627 % ||T1||/||T2|| : 5.9327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 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 : 17.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1036 % Double Excitation Contribution (+/-): 0.0000 % / 99.8964 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.032188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.006438 Printed all double excitations greater than 0.199896 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= 0.551783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409837 11.152231 2 0.551783 15.014783 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.458150289233863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2373 % Double Excitation Contribution (+/-): 0.0000 % / 2.7627 % ||T1||/||T2|| : 5.9327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 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= 0.409837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409837 11.152231 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.600096478729137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2373 % Double Excitation Contribution (+/-): 0.0000 % / 2.7627 % ||T1||/||T2|| : 5.9327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033243 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9786851358 Total MP2 energy: -8.0012121194 Total CC2 energy: -8.0014234416 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1243492 | 3.38371 | 27291.493 | 95.36 | | ^1A1 | 2 | 0.2407098 | 6.55005 | 52829.703 | 97.17 | | ^1A1 | 3 | 0.2706886 | 7.36581 | 59409.277 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1013324 | 2.75740 | 22239.895 | 99.48 | | ^3A1 | 2 | 0.2022373 | 5.50316 | 44385.958 | 99.32 | | ^3A1 | 3 | 0.2685416 | 7.30739 | 58938.060 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1615485 | 4.39596 | 35455.788 | 94.66 | | ^1B1 | 2 | 0.2666767 | 7.25664 | 58528.770 | 95.20 | | ^1B1 | 3 | 0.4337896 | 11.80401 | 95205.805 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1485541 | 4.04236 | 32603.861 | 99.29 | | ^3B1 | 2 | 0.2610305 | 7.10300 | 57289.581 | 99.05 | | ^3B1 | 3 | 0.3923956 | 10.67763 | 86120.888 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1615485 | 4.39596 | 35455.788 | 94.66 | | ^1B2 | 2 | 0.2666767 | 7.25664 | 58528.770 | 95.20 | | ^1B2 | 3 | 0.4337896 | 11.80401 | 95205.805 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1485541 | 4.04236 | 32603.861 | 99.29 | | ^3B2 | 2 | 0.2610305 | 7.10300 | 57289.581 | 99.05 | | ^3B2 | 3 | 0.3923956 | 10.67763 | 86120.888 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4212495 | 11.46278 | 92453.569 | 94.37 | | ^1A2 | 2 | 0.6533827 | 17.77945 | 143400.930 | 0.34 | | ^1A2 | 3 | 0.7845760 | 21.34940 | 172194.521 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4219493 | 11.48183 | 92607.174 | 99.21 | | ^3A2 | 2 | 0.6524840 | 17.75499 | 143203.678 | 0.00 | | ^3A2 | 3 | 0.7845772 | 21.34943 | 172194.796 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8770742497 2 ^1A1 -7.7607136010 3 ^1A1 -7.7307348561 1 ^3A1 -7.9000910236 2 ^3A1 -7.7991861354 3 ^3A1 -7.7328818782 1 ^1B1 -7.8398749836 2 ^1B1 -7.7347467427 3 ^1B1 -7.5676338727 1 ^3B1 -7.8528693185 2 ^3B1 -7.7403929034 3 ^3B1 -7.6090277987 1 ^1B2 -7.8398749836 2 ^1B2 -7.7347467427 3 ^1B2 -7.5676338727 1 ^3B2 -7.8528693185 2 ^3B2 -7.7403929034 3 ^3B2 -7.6090277987 1 ^1A2 -7.5801739823 2 ^1A2 -7.3480407213 3 ^1A2 -7.2168474695 1 ^3A2 -7.5794741046 2 ^3A2 -7.3489394713 3 ^3A2 -7.2168462127 Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0014234416 Total CCSD energy: -8.0099334315 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1142323 | 3.10842 | 25071.102 | 89.06 | | ^1A1 | 2 | 0.2307824 | 6.27991 | 50650.872 | 91.94 | | ^1A1 | 3 | 0.2628988 | 7.15384 | 57699.624 | 89.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0985884 | 2.68273 | 21637.661 | 98.63 | | ^3A1 | 2 | 0.1995710 | 5.43060 | 43800.773 | 98.33 | | ^3A1 | 3 | 0.2619250 | 7.12734 | 57485.901 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1512574 | 4.11592 | 33197.156 | 88.54 | | ^1B1 | 2 | 0.2567102 | 6.98544 | 56341.377 | 89.17 | | ^1B1 | 3 | 0.4212523 | 11.46286 | 92454.191 | 88.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1410771 | 3.83890 | 30962.841 | 97.71 | | ^3B1 | 2 | 0.2524841 | 6.87044 | 55413.865 | 97.40 | | ^3B1 | 3 | 0.3849677 | 10.47550 | 84490.634 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1512574 | 4.11592 | 33197.156 | 88.54 | | ^1B2 | 2 | 0.2567102 | 6.98544 | 56341.377 | 89.17 | | ^1B2 | 3 | 0.4212523 | 11.46286 | 92454.191 | 88.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1410771 | 3.83890 | 30962.841 | 97.71 | | ^3B2 | 2 | 0.2524841 | 6.87044 | 55413.865 | 97.40 | | ^3B2 | 3 | 0.3849677 | 10.47550 | 84490.634 | 97.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4094801 | 11.14252 | 89870.504 | 88.19 | | ^1A2 | 2 | 0.5630122 | 15.32034 | 123566.898 | 0.27 | | ^1A2 | 3 | 0.6548798 | 17.82019 | 143729.498 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4098369 | 11.15223 | 89948.812 | 97.24 | | ^3A2 | 2 | 0.5517831 | 15.01478 | 121102.401 | 0.00 | | ^3A2 | 3 | 0.6597459 | 17.95260 | 144797.480 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8957010851 2 ^1A1 -7.7791510746 3 ^1A1 -7.7470345990 1 ^3A1 -7.9113449916 2 ^3A1 -7.8103624251 3 ^3A1 -7.7480083908 1 ^1B1 -7.8586760571 2 ^1B1 -7.7532232290 3 ^1B1 -7.5886811389 1 ^3B1 -7.8688563482 2 ^3B1 -7.7574492821 3 ^3B1 -7.6249657723 1 ^1B2 -7.8586760571 2 ^1B2 -7.7532232290 3 ^1B2 -7.5886811389 1 ^3B2 -7.8688563482 2 ^3B2 -7.7574492821 3 ^3B2 -7.6249657723 1 ^1A2 -7.6004532822 2 ^1A2 -7.4469212111 3 ^1A2 -7.3550536478 1 ^3A2 -7.6000964832 2 ^3A2 -7.4581502892 3 ^3A2 -7.3501875610 Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0099334315 Total CC3 energy: -8.0099334403 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1142324 | 3.10842 | 25071.106 | 89.06 | | ^1A1 | 2 | 0.2307824 | 6.27991 | 50650.873 | 91.94 | | ^1A1 | 3 | 0.2628988 | 7.15384 | 57699.626 | 89.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0985884 | 2.68273 | 21637.662 | 98.63 | | ^3A1 | 2 | 0.1995710 | 5.43060 | 43800.777 | 98.33 | | ^3A1 | 3 | 0.2619251 | 7.12734 | 57485.904 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1512574 | 4.11592 | 33197.158 | 88.54 | | ^1B1 | 2 | 0.2567102 | 6.98544 | 56341.379 | 89.17 | | ^1B1 | 3 | 0.4212523 | 11.46286 | 92454.193 | 88.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1410771 | 3.83890 | 30962.843 | 97.71 | | ^3B1 | 2 | 0.2524842 | 6.87044 | 55413.868 | 97.40 | | ^3B1 | 3 | 0.3849677 | 10.47550 | 84490.637 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1512574 | 4.11592 | 33197.158 | 88.54 | | ^1B2 | 2 | 0.2567102 | 6.98544 | 56341.379 | 89.17 | | ^1B2 | 3 | 0.4212523 | 11.46286 | 92454.193 | 88.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1410771 | 3.83890 | 30962.843 | 97.71 | | ^3B2 | 2 | 0.2524842 | 6.87044 | 55413.868 | 97.40 | | ^3B2 | 3 | 0.3849677 | 10.47550 | 84490.637 | 97.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4094802 | 11.14252 | 89870.506 | 88.19 | | ^1A2 | 2 | 0.5630122 | 15.32034 | 123566.900 | 0.27 | | ^1A2 | 3 | 0.6548798 | 17.82019 | 143729.500 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4098370 | 11.15223 | 89948.815 | 97.24 | | ^3A2 | 2 | 0.5517832 | 15.01478 | 121102.403 | 0.00 | | ^3A2 | 3 | 0.6597459 | 17.95260 | 144797.482 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8957010750 2 ^1A1 -7.7791510818 3 ^1A1 -7.7470345988 1 ^3A1 -7.9113449955 2 ^3A1 -7.8103624160 3 ^3A1 -7.7480083877 1 ^1B1 -7.8586760558 2 ^1B1 -7.7532232275 3 ^1B1 -7.5886811369 1 ^3B1 -7.8688563453 2 ^3B1 -7.7574492792 3 ^3B1 -7.6249657680 1 ^1B2 -7.8586760558 2 ^1B2 -7.7532232275 3 ^1B2 -7.5886811369 1 ^3B2 -7.8688563453 2 ^3B2 -7.7574492792 3 ^3B2 -7.6249657680 1 ^1A2 -7.6004532809 2 ^1A2 -7.4469212109 3 ^1A2 -7.3550536478 1 ^3A2 -7.6000964787 2 ^3A2 -7.4581502892 3 ^3A2 -7.3501875610 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 116.058 16.441 Date and time (Linux) : Wed Oct 9 17:22:18 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 56 seconds Total wall time used in DALTON: 16.49 seconds Date and time (Linux) : Wed Oct 9 17:22:18 2019 Host name : nazare064.cluster