************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:21:53 2019 Host name : nazare078.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 3.300 ******************************************************************* *********** 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 -0.41449314 Isotope 1 1 : 0.00000000 0.00000000 2.88550686 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 -0.4144931411 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.687345 0.000000 1.000000 0.000000 IC 2.687345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 188058.84 MHz ( 6.272968 cm-1) @ Nuclear repulsion energy : 0.909090909091 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 1.64202744 4.17361717 13.92168836 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.481103 -0.577372 -0.171678 -0.073847 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:53 2019 Host name : nazare078.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 -7.93076522318 6.05D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.968439 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97774833259 1.56D-01 -4.70D-02 2 0 0 0 Virial theorem: -V/T = 1.999648 @ MULPOP Li 0.36; H -0.36; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98179157811 2.73D-02 -4.04D-03 2 0 0 0 Virial theorem: -V/T = 2.006331 @ MULPOP Li 0.23; H -0.23; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98203335986 4.43D-03 -2.42D-04 2 0 0 0 Virial theorem: -V/T = 2.006993 @ MULPOP Li 0.18; H -0.18; ----------------------------------------------------------------------------- @ 5 -7.98204420005 1.30D-03 -1.08D-05 2 0 0 0 Virial theorem: -V/T = 2.006922 @ MULPOP Li 0.17; H -0.17; ----------------------------------------------------------------------------- @ 6 -7.98204545872 2.10D-04 -1.26D-06 2 0 0 0 Virial theorem: -V/T = 2.006900 @ MULPOP Li 0.17; H -0.17; ----------------------------------------------------------------------------- @ 7 -7.98204548306 1.33D-05 -2.43D-08 2 0 0 0 Virial theorem: -V/T = 2.006893 @ MULPOP Li 0.17; H -0.17; ----------------------------------------------------------------------------- @ 8 -7.98204548312 1.58D-06 -5.97D-11 2 0 0 0 Virial theorem: -V/T = 2.006893 @ MULPOP Li 0.17; H -0.17; ----------------------------------------------------------------------------- @ 9 -7.98204548312 2.53D-07 -1.09D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.982045483117 2.53D-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 -2.46211327 -0.29193513 -0.00122170 0.10151587 0.14860045 0.26907063 0.36300503 0.53384273 0.73034240 0.91122811 1.98857537 2 B1 0.04135138 0.17511184 0.36194639 1.76373878 3 B2 0.04135138 0.17511184 0.36194639 1.76373878 4 A2 0.36300503 E(LUMO) : -0.00122170 au (symmetry 1) - E(HOMO) : -0.29193513 au (symmetry 1) ------------------------------------------ gap : 0.29071343 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.018 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.982045483117 @ Nuclear repulsion: 0.909090909091 @ Electronic energy: -8.891136392208 @ Final gradient norm: 0.000000252705 Date and time (Linux) : Wed Oct 9 17:21:53 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9999 -0.0241 0.1284 -0.0121 -0.4384 -0.2802 -0.0000 2 Li :s 0.0011 0.2785 0.0555 0.0658 -1.4000 -0.8687 -0.0000 3 Li :s -0.0043 0.1273 -0.7965 0.6215 1.6987 0.4372 0.0000 4 Li :pz -0.0116 0.2446 0.2161 -0.3654 0.6874 -0.9108 -0.0000 5 Li :pz 0.0024 0.0227 0.4863 1.1406 -0.2315 0.2840 0.0000 6 Li :dxx -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 -0.5000 7 Li :dyy -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 0.5000 8 Li :dzz -0.0038 0.0248 -0.0220 0.0400 -0.0809 0.2636 -0.0000 9 H :s 0.0043 0.6517 0.1204 -0.1672 0.0230 0.1719 0.0000 10 H :s 0.0076 -0.0350 0.0201 -0.5280 -0.2928 0.5203 0.0000 11 H :pz -0.0016 -0.0107 0.0005 0.0066 0.0029 0.0159 0.0000 Orbital 8 9 10 11 1 Li :s 0.5993 -0.7645 -0.0792 0.5279 2 Li :s 1.5275 -3.5128 0.0487 1.5728 3 Li :s 0.2022 -0.4029 -0.2807 0.0269 4 Li :pz 1.8712 0.2948 0.0954 1.1172 5 Li :pz 0.0889 0.0010 -0.2766 -0.0766 6 Li :dxx -0.4221 1.0156 -0.1120 -0.3343 7 Li :dyy -0.4221 1.0156 -0.1120 -0.3343 8 Li :dzz 0.8683 1.1994 0.1636 0.1878 9 H :s 0.1238 -0.1425 -2.4278 0.1351 10 H :s -3.0591 -0.3060 2.5663 -1.6053 11 H :pz 0.0174 0.0401 0.0308 1.1547 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0935 -1.2680 0.1607 -0.1625 2 Li :px 0.9369 0.8747 -0.0578 0.0365 3 Li :dxz -0.0544 0.1246 0.9903 -0.2754 4 H :px 0.0067 -0.0102 0.0034 1.0449 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0935 -1.2680 0.1607 -0.1625 2 Li :py 0.9369 0.8747 -0.0578 0.0365 3 Li :dyz -0.0544 0.1246 0.9903 -0.2754 4 H :py 0.0067 -0.0102 0.0034 1.0449 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:53 2019 Host name : nazare078.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 -2.4621 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 : -8.0046289860336426 Iter. 1: Coupled cluster CC2 energy : -8.0046264545728736 Iter. 2: Coupled cluster CC2 energy : -8.0047867829200889 Iter. 3: Coupled cluster CC2 energy : -8.0048086081165515 Iter. 4: Coupled cluster CC2 energy : -8.0048045584399485 Iter. 5: Coupled cluster CC2 energy : -8.0048048689535296 Iter. 6: Coupled cluster CC2 energy : -8.0048048942387471 Iter. 7: Coupled cluster CC2 energy : -8.0048048971101995 CC2 energy converged to within 0.10D-07 is -8.004804897110 Final 2-norm of the CC vector function: 5.01461234D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820454831 Total MP2 energy: -8.0046289860 Total CC2 energy: -8.0048048971 +--------------------------------------------+ ! 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 0.1301885760 3.5426113617 2 0.2438968742 6.6367715518 3 0.2756096799 7.4997208909 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.874616321094075 @@ 1 2 -7.760908022899052 @@ 1 3 -7.729195217242385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6234 % Double Excitation Contribution : 4.3766 % ||T1||/||T2|| : 4.6743 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 | | 0.944217 | | 1 1 | 3 1 | 3 | | 0.214461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108835 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.132917 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078625 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.063508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2320 % Double Excitation Contribution : 2.7680 % ||T1||/||T2|| : 5.9268 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 | | 0.964649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055000 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118999 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.045896 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.048358 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.053697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3102 % Double Excitation Contribution : 4.6898 % ||T1||/||T2|| : 4.5081 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 | | -0.233053 | | 1 1 | 3 1 | 3 | | 0.934414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121564 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.126365 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082841 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.068427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195254 Printed all double excitations greater than 0.043312 -------------------------- 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 0.1083606225 2.9486425311 2 0.2075226717 5.6469791532 3 0.2756692035 7.5013406112 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896444274645633 @@ 1 2 -7.797282225362707 @@ 1 3 -7.729135693614497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4882 % Double Excitation Contribution (+/-): 0.0000 % / 0.5118 % ||T1||/||T2|| : 13.9417 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 | | 0.897414 | | 1 1 | 2 1 | 2 | | -0.345475 | | 1 1 | 4 1 | 4 | | 0.202902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043081 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037520 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3597 % Double Excitation Contribution (+/-): 0.0000 % / 0.6403 % ||T1||/||T2|| : 12.4568 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 | | 0.327867 | | 1 1 | 2 1 | 2 | | 0.874415 | | 1 1 | 3 1 | 3 | | 0.281194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061207 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022064 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019251 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9419 % Double Excitation Contribution (+/-): 0.0000 % / 1.0581 % ||T1||/||T2|| : 9.6699 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 | | -0.253537 | | 1 1 | 3 1 | 3 | | 0.933548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040450 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042286 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.059661 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042531 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.034038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020573 ******************************************************************************* -------------------------- 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 0.1673044052 4.5525844505 2 0.2725090435 7.4153482826 3 0.4393772195 11.9560623318 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.837500491888614 @@ 2 2 -7.732295853639393 @@ 2 3 -7.565427677652996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9341 % Double Excitation Contribution : 5.0659 % ||T1||/||T2|| : 4.3290 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 | | 0.915984 | | 2 1 | 2 1 | 2 | | -0.327117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110266 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130787 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088733 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067633 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4613 % Double Excitation Contribution : 4.5387 % ||T1||/||T2|| : 4.5861 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 | | 0.332146 | | 2 1 | 2 1 | 2 | | 0.916934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.064217 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.098478 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.107382 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.101094 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.067485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2532 % Double Excitation Contribution : 3.7468 % ||T1||/||T2|| : 5.0685 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 | | 0.978304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060805 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049671 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.071185 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.089438 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.089665 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038713 ******************************************************************************* -------------------------- 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 0.1527739635 4.1571910178 2 0.2653273497 7.2199244544 3 0.3957791862 10.7696994987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.852030933619178 @@ 2 2 -7.739477547398852 @@ 2 3 -7.609025710883926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3368 % Double Excitation Contribution (+/-): 0.0000 % / 0.6632 % ||T1||/||T2|| : 12.2384 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 | | 0.889713 | | 2 1 | 2 1 | 2 | | -0.411465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035656 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049830 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031733 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.0000 % / 0.9050 % ||T1||/||T2|| : 10.4643 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 | | 0.432377 | | 2 1 | 2 1 | 2 | | 0.879796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027271 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037502 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020179 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.038417 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.048643 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.033452 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3082 % Double Excitation Contribution (+/-): 0.0000 % / 0.6918 % ||T1||/||T2|| : 11.9814 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 | | -0.224699 | | 2 1 | 3 1 | 3 | | -0.966391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022020 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019120 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038979 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042883 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031696 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016635 ******************************************************************************* -------------------------- 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 0.1673044052 4.5525844505 2 0.2725090435 7.4153482826 3 0.4393772195 11.9560623318 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.837500491888613 @@ 3 2 -7.732295853639394 @@ 3 3 -7.565427677652998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9341 % Double Excitation Contribution : 5.0659 % ||T1||/||T2|| : 4.3290 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 | | 0.915984 | | 3 1 | 2 1 | 2 | | -0.327117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110266 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130787 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088733 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067633 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4613 % Double Excitation Contribution : 4.5387 % ||T1||/||T2|| : 4.5861 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 | | 0.332146 | | 3 1 | 2 1 | 2 | | 0.916934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.064217 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.098478 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.107382 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.101094 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.067485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2532 % Double Excitation Contribution : 3.7468 % ||T1||/||T2|| : 5.0685 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 | | 0.978304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060805 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049671 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.071185 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.089438 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.089665 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038713 ******************************************************************************* -------------------------- 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 0.1527739635 4.1571910178 2 0.2653273497 7.2199244544 3 0.3957791862 10.7696994987 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.852030933619179 @@ 3 2 -7.739477547398853 @@ 3 3 -7.609025710883928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3368 % Double Excitation Contribution (+/-): 0.0000 % / 0.6632 % ||T1||/||T2|| : 12.2384 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 | | 0.889713 | | 3 1 | 2 1 | 2 | | -0.411465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035656 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049830 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031733 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.0000 % / 0.9050 % ||T1||/||T2|| : 10.4643 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 | | 0.432377 | | 3 1 | 2 1 | 2 | | 0.879796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027271 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037502 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020179 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.038417 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.048643 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.033452 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3082 % Double Excitation Contribution (+/-): 0.0000 % / 0.6918 % ||T1||/||T2|| : 11.9814 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 | | -0.224699 | | 3 1 | 3 1 | 3 | | -0.966391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022020 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019120 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038979 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042883 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031696 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016635 ******************************************************************************* -------------------------- 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. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266456142 11.6096177297 2 0.6674093540 18.1611323578 3 0.8003335035 21.7781824607 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.578159282901435 @@ 4 2 -7.337395543082229 @@ 4 3 -7.204471393579800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6791 % Double Excitation Contribution : 5.3209 % ||T1||/||T2|| : 4.2183 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 | | 0.973032 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060711 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050790 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.101974 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.112804 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.107686 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.068635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.973032 Printed all double excitations greater than 0.046134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3110 % Double Excitation Contribution : 99.6890 % ||T1||/||T2|| : 0.0559 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 | | 0.055766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.055766 Printed all double excitations greater than 0.199689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7782 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 | 0.707121 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707093 | +=============================================================================+ 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. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4267416185 11.6122301399 2 0.6665730304 18.1383748346 3 0.8003341227 21.7781993082 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.578063278590305 @@ 4 2 -7.338231866696701 @@ 4 3 -7.204470774444166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2657 % Double Excitation Contribution (+/-): 0.0000 % / 0.7343 % ||T1||/||T2|| : 11.6268 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 | | 0.996322 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.041331 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.050848 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.041359 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1384 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 : 21.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0006 % Double Excitation Contribution (+/-): 0.0000 % / 99.9994 % ||T1||/||T2|| : 0.0025 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 | | -0.002482 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999997 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000496 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 : -8.0048048971101995 Iter. 1: Coupled cluster CCSD energy : -8.0104354524792569 Iter. 2: Coupled cluster CCSD energy : -8.0128614801669631 Iter. 3: Coupled cluster CCSD energy : -8.0130615447937359 Iter. 4: Coupled cluster CCSD energy : -8.0131723681761589 Iter. 5: Coupled cluster CCSD energy : -8.0131604769596159 Iter. 6: Coupled cluster CCSD energy : -8.0131617540182152 Iter. 7: Coupled cluster CCSD energy : -8.0131652500330759 Iter. 8: Coupled cluster CCSD energy : -8.0131659729612981 Iter. 9: Coupled cluster CCSD energy : -8.0131658894636324 Iter. 10: Coupled cluster CCSD energy : -8.0131658614344996 Iter. 11: Coupled cluster CCSD energy : -8.0131658665238774 CCSD energy converged to within 0.10D-07 is -8.013165866524 Final 2-norm of the CC vector function: 5.40235761D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0048048971 Total CCSD energy: -8.0131658665 +--------------------------------------------+ ! 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 0.1203228787 3.2741520817 2 0.2342413276 6.3740307629 3 0.2681096801 7.2956355166 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.892842987816721 @@ 1 2 -7.778924538933508 @@ 1 3 -7.745056186387434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7204 % Double Excitation Contribution : 10.2796 % ||T1||/||T2|| : 2.9543 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 | | 0.910751 | | 1 1 | 3 1 | 3 | | 0.213550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3488 % Double Excitation Contribution : 7.6512 % ||T1||/||T2|| : 3.4742 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 | | 0.933564 | | 1 1 | 3 1 | 3 | | 0.192523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4109 % Double Excitation Contribution : 9.5891 % ||T1||/||T2|| : 3.0706 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 | | -0.241982 | | 1 1 | 3 1 | 3 | | 0.903369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190169 Printed all double excitations greater than 0.061933 -------------------------- 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 0.1054563779 2.8696140178 2 0.2048067298 5.5730746136 3 0.2676408033 7.2828767280 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907709488574056 @@ 1 2 -7.808359136717233 @@ 1 3 -7.745525063255020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.0000 % / 1.3318 % ||T1||/||T2|| : 8.6073 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 | | 0.906564 | | 1 1 | 2 1 | 2 | | -0.314870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4249 % Double Excitation Contribution (+/-): 0.0000 % / 1.5751 % ||T1||/||T2|| : 7.9049 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 | | 0.264173 | | 1 1 | 2 1 | 2 | | 0.891408 | | 1 1 | 3 1 | 3 | | 0.278694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution (+/-): 0.0000 % / 2.5495 % ||T1||/||T2|| : 6.1825 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 | | -0.257746 | | 1 1 | 2 1 | 2 | | -0.197443 | | 1 1 | 3 1 | 3 | | 0.927948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031935 ******************************************************************************* -------------------------- 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 0.1573559386 4.2818729026 2 0.2629104890 7.1541583302 3 0.4278144949 11.6414245904 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855809927938068 @@ 2 2 -7.750255377480752 @@ 2 3 -7.585351371659113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 2 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 2 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8754 % Double Excitation Contribution : 10.1246 % ||T1||/||T2|| : 2.9794 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 | | 0.942791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189605 Printed all double excitations greater than 0.063638 ******************************************************************************* -------------------------- 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 0.1459077595 3.9703521039 2 0.2574218401 7.0048045952 3 0.3887465320 10.5783312415 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.867258106988708 @@ 2 2 -7.755744026415574 @@ 2 3 -7.624419334563577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 2 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 2 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8733 % Double Excitation Contribution (+/-): 0.0000 % / 2.1267 % ||T1||/||T2|| : 6.7839 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 | | -0.966553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029166 ******************************************************************************* -------------------------- 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 0.1573559386 4.2818729026 2 0.2629104890 7.1541583302 3 0.4278144949 11.6414245904 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855809927938068 @@ 3 2 -7.750255377480752 @@ 3 3 -7.585351371659113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 3 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 3 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8754 % Double Excitation Contribution : 10.1246 % ||T1||/||T2|| : 2.9794 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 | | 0.942791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189605 Printed all double excitations greater than 0.063638 ******************************************************************************* -------------------------- 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 0.1459077595 3.9703521039 2 0.2574218401 7.0048045952 3 0.3887465320 10.5783312415 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.867258106988709 @@ 3 2 -7.755744026415574 @@ 3 3 -7.624419334563576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 3 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 3 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8733 % Double Excitation Contribution (+/-): 0.0000 % / 2.1267 % ||T1||/||T2|| : 6.7839 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 | | -0.966553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029166 ******************************************************************************* -------------------------- 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 0.4148550266 11.2887795209 2 0.5712700855 15.5450497837 3 0.6639196086 18.0661715551 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.598310839900619 @@ 4 2 -7.441895781041893 @@ 4 3 -7.349246257887407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6513 % Double Excitation Contribution : 11.3487 % ||T1||/||T2|| : 2.7949 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 | | 0.941548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.941548 Printed all double excitations greater than 0.067376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4185 % Double Excitation Contribution : 99.5815 % ||T1||/||T2|| : 0.0648 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 | | -0.064690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.012938 Printed all double excitations greater than 0.199581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0662 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 | 0.632112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 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 0.4153247448 11.3015612027 2 0.5589023446 15.2085064335 3 0.6688097881 18.1992401079 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.597841121722566 @@ 4 2 -7.454263521970541 @@ 4 3 -7.344356078406183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4556 % Double Excitation Contribution (+/-): 0.0000 % / 2.5444 % ||T1||/||T2|| : 6.1889 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 | | 0.987196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2085 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 | 0.649066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1230 % Double Excitation Contribution (+/-): 0.0000 % / 99.8770 % ||T1||/||T2|| : 0.0351 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 | | 0.035076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007015 Printed all double excitations greater than 0.199877 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 : -8.0131658665238774 Iter. 1: Coupled cluster CC3 energy : -8.0131658741598137 CC3 energy converged to within 0.10D-07 is -8.013165874160 Final 2-norm of the CC vector function: 1.78818614D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0131658665 Total CC3 energy: -8.0131658742 +--------------------------------------------+ ! 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= 0.268110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1203228971 3.2741525832 2 0.2342413319 6.3740308808 3 0.2681096894 7.2956357680 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.892842977022855 @@ 1 2 -7.778924542235850 @@ 1 3 -7.745056184786480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7203 % Double Excitation Contribution : 10.2797 % ||T1||/||T2|| : 2.9543 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 | | 0.910751 | | 1 1 | 3 1 | 3 | | 0.213550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3488 % Double Excitation Contribution : 7.6512 % ||T1||/||T2|| : 3.4742 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 | | 0.933564 | | 1 1 | 3 1 | 3 | | 0.192523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4109 % Double Excitation Contribution : 9.5891 % ||T1||/||T2|| : 3.0706 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 | | -0.241982 | | 1 1 | 3 1 | 3 | | 0.903369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190169 Printed all double excitations greater than 0.061933 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= 0.268110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120323 3.274153 2 0.234241 6.374031 3 0.268110 7.295636 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 -7.745056184786480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7203 % Double Excitation Contribution : 10.2797 % ||T1||/||T2|| : 2.9543 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 | | 0.910751 | | 1 1 | 3 1 | 3 | | 0.213550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3488 % Double Excitation Contribution : 7.6512 % ||T1||/||T2|| : 3.4742 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 | | 0.933564 | | 1 1 | 3 1 | 3 | | 0.192523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4109 % Double Excitation Contribution : 9.5891 % ||T1||/||T2|| : 3.0706 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 | | -0.241982 | | 1 1 | 3 1 | 3 | | 0.903369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190169 Printed all double excitations greater than 0.061933 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= 0.234241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120323 3.274153 2 0.234241 6.374031 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 -7.778924542235850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7203 % Double Excitation Contribution : 10.2797 % ||T1||/||T2|| : 2.9543 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 | | 0.910751 | | 1 1 | 3 1 | 3 | | 0.213550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3488 % Double Excitation Contribution : 7.6512 % ||T1||/||T2|| : 3.4742 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 | | 0.933564 | | 1 1 | 3 1 | 3 | | 0.192523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055321 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120323 3.274153 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 -7.892842977022855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7203 % Double Excitation Contribution : 10.2797 % ||T1||/||T2|| : 2.9543 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 | | 0.910751 | | 1 1 | 3 1 | 3 | | 0.213550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064124 -------------------------- 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= 0.267641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1054563826 2.8696141456 2 0.2048067461 5.5730750580 3 0.2676408160 7.2828770745 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907709491514627 @@ 1 2 -7.808359128021283 @@ 1 3 -7.745525058156326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.0000 % / 1.3318 % ||T1||/||T2|| : 8.6073 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 | | 0.906564 | | 1 1 | 2 1 | 2 | | -0.314870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4249 % Double Excitation Contribution (+/-): 0.0000 % / 1.5751 % ||T1||/||T2|| : 7.9049 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 | | 0.264173 | | 1 1 | 2 1 | 2 | | 0.891408 | | 1 1 | 3 1 | 3 | | 0.278694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution (+/-): 0.0000 % / 2.5495 % ||T1||/||T2|| : 6.1825 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 | | -0.257746 | | 1 1 | 2 1 | 2 | | -0.197443 | | 1 1 | 3 1 | 3 | | 0.927948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031935 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= 0.267641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105456 2.869614 2 0.204807 5.573075 3 0.267641 7.282877 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 -7.745525058156326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.0000 % / 1.3318 % ||T1||/||T2|| : 8.6073 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 | | 0.906564 | | 1 1 | 2 1 | 2 | | -0.314870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4249 % Double Excitation Contribution (+/-): 0.0000 % / 1.5751 % ||T1||/||T2|| : 7.9049 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 | | 0.264173 | | 1 1 | 2 1 | 2 | | 0.891408 | | 1 1 | 3 1 | 3 | | 0.278694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution (+/-): 0.0000 % / 2.5495 % ||T1||/||T2|| : 6.1825 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 | | -0.257746 | | 1 1 | 2 1 | 2 | | -0.197443 | | 1 1 | 3 1 | 3 | | 0.927948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031935 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= 0.204807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105456 2.869614 2 0.204807 5.573075 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 -7.808359128021283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.0000 % / 1.3318 % ||T1||/||T2|| : 8.6073 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 | | 0.906564 | | 1 1 | 2 1 | 2 | | -0.314870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4249 % Double Excitation Contribution (+/-): 0.0000 % / 1.5751 % ||T1||/||T2|| : 7.9049 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 | | 0.264173 | | 1 1 | 2 1 | 2 | | 0.891408 | | 1 1 | 3 1 | 3 | | 0.278694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025101 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105456 2.869614 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 -7.907709491514627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.0000 % / 1.3318 % ||T1||/||T2|| : 8.6073 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 | | 0.906564 | | 1 1 | 2 1 | 2 | | -0.314870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 ******************************************************************************* -------------------------- 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= 0.427814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573559483 4.2818731675 2 0.2629104989 7.1541585983 3 0.4278145048 11.6414248616 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855809925839439 @@ 2 2 -7.750255375263549 @@ 2 3 -7.585351369328640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 2 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 2 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8754 % Double Excitation Contribution : 10.1246 % ||T1||/||T2|| : 2.9794 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 | | 0.942791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189605 Printed all double excitations greater than 0.063638 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= 0.427815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157356 4.281873 2 0.262910 7.154159 3 0.427815 11.641425 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 -7.585351369328639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 2 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 2 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8754 % Double Excitation Contribution : 10.1246 % ||T1||/||T2|| : 2.9794 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 | | 0.942791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189605 Printed all double excitations greater than 0.063638 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= 0.262910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157356 4.281873 2 0.262910 7.154159 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 -7.750255375263549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 2 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 2 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157356 4.281873 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 -7.855809925839439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 2 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 ******************************************************************************* -------------------------- 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= 0.388747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459077712 3.9703524208 2 0.2574218521 7.0048049213 3 0.3887465450 10.5783315960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.867258102981454 @@ 2 2 -7.755744022066630 @@ 2 3 -7.624419329170851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 2 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 2 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8733 % Double Excitation Contribution (+/-): 0.0000 % / 2.1267 % ||T1||/||T2|| : 6.7839 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 | | -0.966553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029166 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= 0.388747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145908 3.970352 2 0.257422 7.004805 3 0.388747 10.578332 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 -7.624419329170851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 2 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 2 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8733 % Double Excitation Contribution (+/-): 0.0000 % / 2.1267 % ||T1||/||T2|| : 6.7839 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 | | -0.966553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029166 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= 0.257422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145908 3.970352 2 0.257422 7.004805 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 -7.755744022066630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 2 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 2 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145908 3.970352 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 -7.867258102981454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 2 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 ******************************************************************************* -------------------------- 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= 0.427814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573559483 4.2818731675 2 0.2629104989 7.1541585983 3 0.4278145048 11.6414248616 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855809925839439 @@ 3 2 -7.750255375263549 @@ 3 3 -7.585351369328640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 3 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 3 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8754 % Double Excitation Contribution : 10.1246 % ||T1||/||T2|| : 2.9794 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 | | 0.942791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189605 Printed all double excitations greater than 0.063638 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= 0.427815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157356 4.281873 2 0.262910 7.154159 3 0.427815 11.641425 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 -7.585351369328640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 3 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 3 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8754 % Double Excitation Contribution : 10.1246 % ||T1||/||T2|| : 2.9794 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 | | 0.942791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189605 Printed all double excitations greater than 0.063638 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= 0.262910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157356 4.281873 2 0.262910 7.154159 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 -7.750255375263549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 3 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8275 % Double Excitation Contribution : 10.1725 % ||T1||/||T2|| : 2.9716 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 | | 0.354292 | | 3 1 | 2 1 | 2 | | 0.876710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157356 4.281873 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 -7.855809925839439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2175 % Double Excitation Contribution : 10.7825 % ||T1||/||T2|| : 2.8765 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 | | 0.879122 | | 3 1 | 2 1 | 2 | | -0.339282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 ******************************************************************************* -------------------------- 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= 0.388747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459077712 3.9703524208 2 0.2574218521 7.0048049213 3 0.3887465450 10.5783315960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.867258102981454 @@ 3 2 -7.755744022066630 @@ 3 3 -7.624419329170851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 3 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 3 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8733 % Double Excitation Contribution (+/-): 0.0000 % / 2.1267 % ||T1||/||T2|| : 6.7839 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 | | -0.966553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029166 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= 0.388747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145908 3.970352 2 0.257422 7.004805 3 0.388747 10.578332 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 -7.624419329170851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 3 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 3 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8733 % Double Excitation Contribution (+/-): 0.0000 % / 2.1267 % ||T1||/||T2|| : 6.7839 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 | | -0.966553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029166 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= 0.257422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145908 3.970352 2 0.257422 7.004805 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 -7.755744022066630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 3 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution (+/-): 0.0000 % / 2.3976 % ||T1||/||T2|| : 6.3804 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 | | 0.431276 | | 3 1 | 2 1 | 2 | | 0.874593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145908 3.970352 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 -7.867258102981454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9045 % Double Excitation Contribution (+/-): 0.0000 % / 2.0955 % ||T1||/||T2|| : 6.8354 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 | | 0.883542 | | 3 1 | 2 1 | 2 | | -0.412155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028951 ******************************************************************************* -------------------------- 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= 0.663920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4148550362 11.2887797816 2 0.5712700933 15.5450499976 3 0.6639196163 18.0661717629 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.598310837954423 @@ 4 2 -7.441895780816557 @@ 4 3 -7.349246257887416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6513 % Double Excitation Contribution : 11.3487 % ||T1||/||T2|| : 2.7949 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 | | 0.941548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.941548 Printed all double excitations greater than 0.067376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4185 % Double Excitation Contribution : 99.5815 % ||T1||/||T2|| : 0.0648 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 | | -0.064690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.064690 Printed all double excitations greater than 0.199581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0662 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 | 0.632112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 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= 0.663920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414855 11.288780 2 0.571270 15.545050 3 0.663920 18.066172 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 -7.349246257887416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6513 % Double Excitation Contribution : 11.3487 % ||T1||/||T2|| : 2.7949 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 | | 0.941548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.941548 Printed all double excitations greater than 0.067376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4185 % Double Excitation Contribution : 99.5815 % ||T1||/||T2|| : 0.0648 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 | | -0.064690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.064690 Printed all double excitations greater than 0.199581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0662 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 | 0.632112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 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= 0.571270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414855 11.288780 2 0.571270 15.545050 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 -7.441895780816557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6513 % Double Excitation Contribution : 11.3487 % ||T1||/||T2|| : 2.7949 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 | | 0.941548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.941548 Printed all double excitations greater than 0.067376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4185 % Double Excitation Contribution : 99.5815 % ||T1||/||T2|| : 0.0648 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 | | -0.064690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.064690 Printed all double excitations greater than 0.199581 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414855 11.288780 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 -7.598310837954423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6513 % Double Excitation Contribution : 11.3487 % ||T1||/||T2|| : 2.7949 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 | | 0.941548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.941548 Printed all double excitations greater than 0.067376 ******************************************************************************* -------------------------- 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= 0.668810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153247579 11.3015615578 2 0.5589023522 15.2085066413 3 0.6688097958 18.1992403161 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.597841116308226 @@ 4 2 -7.454263521970551 @@ 4 3 -7.344356078390588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4556 % Double Excitation Contribution (+/-): 0.0000 % / 2.5444 % ||T1||/||T2|| : 6.1889 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 | | 0.987196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2085 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 | 0.649066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1230 % Double Excitation Contribution (+/-): 0.0000 % / 99.8770 % ||T1||/||T2|| : 0.0351 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 | | 0.035076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007015 Printed all double excitations greater than 0.199877 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= 0.668810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415325 11.301562 2 0.558902 15.208507 3 0.668810 18.199240 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 -7.344356078390589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4556 % Double Excitation Contribution (+/-): 0.0000 % / 2.5444 % ||T1||/||T2|| : 6.1889 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 | | 0.987196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2085 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 | 0.649066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1230 % Double Excitation Contribution (+/-): 0.0000 % / 99.8770 % ||T1||/||T2|| : 0.0351 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 | | 0.035076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007015 Printed all double excitations greater than 0.199877 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= 0.558902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415325 11.301562 2 0.558902 15.208507 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 -7.454263521970551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4556 % Double Excitation Contribution (+/-): 0.0000 % / 2.5444 % ||T1||/||T2|| : 6.1889 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 | | 0.987196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2085 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 | 0.649066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 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= 0.415325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415325 11.301562 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 -7.597841116308226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4556 % Double Excitation Contribution (+/-): 0.0000 % / 2.5444 % ||T1||/||T2|| : 6.1889 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 | | 0.987196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9820454831 Total MP2 energy: -8.0046289860 Total CC2 energy: -8.0048048971 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1301886 | 3.54261 | 28573.089 | 95.62 | | ^1A1 | 2 | 0.2438969 | 6.63677 | 53529.176 | 97.23 | | ^1A1 | 3 | 0.2756097 | 7.49972 | 60489.332 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1083606 | 2.94864 | 23782.407 | 99.49 | | ^3A1 | 2 | 0.2075227 | 5.64698 | 45545.961 | 99.36 | | ^3A1 | 3 | 0.2756692 | 7.50134 | 60502.396 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1673044 | 4.55258 | 36719.072 | 94.93 | | ^1B1 | 2 | 0.2725090 | 7.41535 | 59808.821 | 95.46 | | ^1B1 | 3 | 0.4393772 | 11.95606 | 96432.152 | 96.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1527740 | 4.15719 | 33530.009 | 99.34 | | ^3B1 | 2 | 0.2653273 | 7.21992 | 58232.622 | 99.10 | | ^3B1 | 3 | 0.3957792 | 10.76970 | 86863.490 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1673044 | 4.55258 | 36719.072 | 94.93 | | ^1B2 | 2 | 0.2725090 | 7.41535 | 59808.821 | 95.46 | | ^1B2 | 3 | 0.4393772 | 11.95606 | 96432.152 | 96.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1527740 | 4.15719 | 33530.009 | 99.34 | | ^3B2 | 2 | 0.2653273 | 7.21992 | 58232.622 | 99.10 | | ^3B2 | 3 | 0.3957792 | 10.76970 | 86863.490 | 99.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4266456 | 11.60962 | 93637.888 | 94.68 | | ^1A2 | 2 | 0.6674094 | 18.16113 | 146479.421 | 0.31 | | ^1A2 | 3 | 0.8003335 | 21.77818 | 175652.899 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4267416 | 11.61223 | 93658.959 | 99.27 | | ^3A2 | 2 | 0.6665730 | 18.13837 | 146295.869 | 0.00 | | ^3A2 | 3 | 0.8003341 | 21.77820 | 175653.035 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8746163211 2 ^1A1 -7.7609080229 3 ^1A1 -7.7291952172 1 ^3A1 -7.8964442746 2 ^3A1 -7.7972822254 3 ^3A1 -7.7291356936 1 ^1B1 -7.8375004919 2 ^1B1 -7.7322958536 3 ^1B1 -7.5654276777 1 ^3B1 -7.8520309336 2 ^3B1 -7.7394775474 3 ^3B1 -7.6090257109 1 ^1B2 -7.8375004919 2 ^1B2 -7.7322958536 3 ^1B2 -7.5654276777 1 ^3B2 -7.8520309336 2 ^3B2 -7.7394775474 3 ^3B2 -7.6090257109 1 ^1A2 -7.5781592829 2 ^1A2 -7.3373955431 3 ^1A2 -7.2044713936 1 ^3A2 -7.5780632786 2 ^3A2 -7.3382318667 3 ^3A2 -7.2044707744 Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0048048971 Total CCSD energy: -8.0131658665 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1203229 | 3.27415 | 26407.819 | 89.72 | | ^1A1 | 2 | 0.2342413 | 6.37403 | 51410.029 | 92.35 | | ^1A1 | 3 | 0.2681097 | 7.29564 | 58843.273 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1054564 | 2.86961 | 23144.999 | 98.67 | | ^3A1 | 2 | 0.2048067 | 5.57307 | 44949.881 | 98.42 | | ^3A1 | 3 | 0.2676408 | 7.28288 | 58740.366 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1573559 | 4.28187 | 34535.636 | 89.22 | | ^1B1 | 2 | 0.2629105 | 7.15416 | 57702.182 | 89.83 | | ^1B1 | 3 | 0.4278145 | 11.64142 | 93894.428 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1459078 | 3.97035 | 32023.051 | 97.90 | | ^3B1 | 2 | 0.2574218 | 7.00480 | 56497.563 | 97.60 | | ^3B1 | 3 | 0.3887465 | 10.57833 | 85320.001 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1573559 | 4.28187 | 34535.636 | 89.22 | | ^1B2 | 2 | 0.2629105 | 7.15416 | 57702.182 | 89.83 | | ^1B2 | 3 | 0.4278145 | 11.64142 | 93894.428 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1459078 | 3.97035 | 32023.051 | 97.90 | | ^3B2 | 2 | 0.2574218 | 7.00480 | 56497.563 | 97.60 | | ^3B2 | 3 | 0.3887465 | 10.57833 | 85320.001 | 97.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4148550 | 11.28878 | 91050.153 | 88.65 | | ^1A2 | 2 | 0.5712701 | 15.54505 | 125379.290 | 0.42 | | ^1A2 | 3 | 0.6639196 | 18.06617 | 145713.510 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4153247 | 11.30156 | 91153.244 | 97.46 | | ^3A2 | 2 | 0.5589023 | 15.20851 | 122664.885 | 0.00 | | ^3A2 | 3 | 0.6688098 | 18.19924 | 146786.780 | 0.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8928429878 2 ^1A1 -7.7789245389 3 ^1A1 -7.7450561864 1 ^3A1 -7.9077094886 2 ^3A1 -7.8083591367 3 ^3A1 -7.7455250633 1 ^1B1 -7.8558099279 2 ^1B1 -7.7502553775 3 ^1B1 -7.5853513717 1 ^3B1 -7.8672581070 2 ^3B1 -7.7557440264 3 ^3B1 -7.6244193346 1 ^1B2 -7.8558099279 2 ^1B2 -7.7502553775 3 ^1B2 -7.5853513717 1 ^3B2 -7.8672581070 2 ^3B2 -7.7557440264 3 ^3B2 -7.6244193346 1 ^1A2 -7.5983108399 2 ^1A2 -7.4418957810 3 ^1A2 -7.3492462579 1 ^3A2 -7.5978411217 2 ^3A2 -7.4542635220 3 ^3A2 -7.3443560784 Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0131658665 Total CC3 energy: -8.0131658742 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1203229 | 3.27415 | 26407.823 | 89.72 | | ^1A1 | 2 | 0.2342413 | 6.37403 | 51410.030 | 92.35 | | ^1A1 | 3 | 0.2681097 | 7.29564 | 58843.275 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1054564 | 2.86961 | 23145.000 | 98.67 | | ^3A1 | 2 | 0.2048067 | 5.57308 | 44949.885 | 98.42 | | ^3A1 | 3 | 0.2676408 | 7.28288 | 58740.369 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1573559 | 4.28187 | 34535.638 | 89.22 | | ^1B1 | 2 | 0.2629105 | 7.15416 | 57702.184 | 89.83 | | ^1B1 | 3 | 0.4278145 | 11.64142 | 93894.430 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1459078 | 3.97035 | 32023.054 | 97.90 | | ^3B1 | 2 | 0.2574219 | 7.00480 | 56497.566 | 97.60 | | ^3B1 | 3 | 0.3887465 | 10.57833 | 85320.004 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1573559 | 4.28187 | 34535.638 | 89.22 | | ^1B2 | 2 | 0.2629105 | 7.15416 | 57702.184 | 89.83 | | ^1B2 | 3 | 0.4278145 | 11.64142 | 93894.430 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1459078 | 3.97035 | 32023.054 | 97.90 | | ^3B2 | 2 | 0.2574219 | 7.00480 | 56497.566 | 97.60 | | ^3B2 | 3 | 0.3887465 | 10.57833 | 85320.004 | 97.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4148550 | 11.28878 | 91050.155 | 88.65 | | ^1A2 | 2 | 0.5712701 | 15.54505 | 125379.292 | 0.42 | | ^1A2 | 3 | 0.6639196 | 18.06617 | 145713.512 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4153248 | 11.30156 | 91153.247 | 97.46 | | ^3A2 | 2 | 0.5589024 | 15.20851 | 122664.887 | 0.00 | | ^3A2 | 3 | 0.6688098 | 18.19924 | 146786.782 | 0.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8928429770 2 ^1A1 -7.7789245422 3 ^1A1 -7.7450561848 1 ^3A1 -7.9077094915 2 ^3A1 -7.8083591280 3 ^3A1 -7.7455250582 1 ^1B1 -7.8558099258 2 ^1B1 -7.7502553753 3 ^1B1 -7.5853513693 1 ^3B1 -7.8672581030 2 ^3B1 -7.7557440221 3 ^3B1 -7.6244193292 1 ^1B2 -7.8558099258 2 ^1B2 -7.7502553753 3 ^1B2 -7.5853513693 1 ^3B2 -7.8672581030 2 ^3B2 -7.7557440221 3 ^3B2 -7.6244193292 1 ^1A2 -7.5983108380 2 ^1A2 -7.4418957808 3 ^1A2 -7.3492462579 1 ^3A2 -7.5978411163 2 ^3A2 -7.4542635220 3 ^3A2 -7.3443560784 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 113.765 15.923 Date and time (Linux) : Wed Oct 9 17:22:09 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 54 seconds Total wall time used in DALTON: 15.97 seconds Date and time (Linux) : Wed Oct 9 17:22:09 2019 Host name : nazare078.cluster