************************************************************************ *************** 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 17:20:43 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 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 17:20:43 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.93076522318 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 : 0.021 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 17:20:43 2019 Host name : nazare020.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 17:20:43 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -8.0057952745097598 Iter. 1: Coupled cluster CC2 energy : -8.0057926465290450 Iter. 2: Coupled cluster CC2 energy : -8.0059610879754537 Iter. 3: Coupled cluster CC2 energy : -8.0059819606265883 Iter. 4: Coupled cluster CC2 energy : -8.0059775649704346 Iter. 5: Coupled cluster CC2 energy : -8.0059779953216488 Iter. 6: Coupled cluster CC2 energy : -8.0059780541751682 Iter. 7: Coupled cluster CC2 energy : -8.0059780492035912 CC2 energy converged to within 0.10D-07 is -8.005978049204 Final 2-norm of the CC vector function: 1.75474511D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820454831 Total MP2 energy: -8.0057952745 Total CC2 energy: -8.0059780492 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1297965988 3.5319451196 2 0.2437426422 6.6325746865 3 0.2753288153 7.4920781760 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876181450385479 @@ 1 2 -7.762235406956586 @@ 1 3 -7.730649233947103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6235 % Double Excitation Contribution : 4.3765 % ||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 2 | 10 | | 0.943948 | | 1 1 | 3 2 | 12 | | 0.215302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.108500 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.132783 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078647 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.063475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2323 % Double Excitation Contribution : 2.7677 % ||T1||/||T2|| : 5.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.964935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054689 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118993 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.045677 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.048425 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.053739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3106 % Double Excitation Contribution : 4.6894 % ||T1||/||T2|| : 4.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.233678 | | 1 1 | 3 2 | 12 | | 0.934665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.121292 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.126295 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082864 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.068420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195254 Printed all double excitations greater than 0.043310 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1081173400 2.9420224775 2 0.2073924833 5.6434365440 3 0.2754180753 7.4945070659 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897860709239474 @@ 1 2 -7.798585565950910 @@ 1 3 -7.730559973883198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4838 % Double Excitation Contribution (+/-): 0.0011 % / 0.5151 % ||T1||/||T2|| : 13.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.897636 | | 1 1 | 2 2 | 11 | | -0.345092 | | 1 1 | 4 2 | 13 | | 0.202011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.043097 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037573 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3599 % Double Excitation Contribution (+/-): 0.0006 % / 0.6395 % ||T1||/||T2|| : 12.4587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.326972 | | 1 1 | 2 2 | 11 | | 0.874461 | | 1 1 | 3 2 | 12 | | 0.281390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061056 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.022057 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.019235 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9381 % Double Excitation Contribution (+/-): 0.0011 % / 1.0609 % ||T1||/||T2|| : 9.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.253104 | | 1 1 | 3 2 | 12 | | 0.934594 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040441 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.042197 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.059750 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042604 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.034079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020610 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670034311 4.5443945283 2 0.2721703168 7.4061310619 3 0.4391819673 11.9507492509 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838974618095223 @@ 2 2 -7.733807732368498 @@ 2 3 -7.566796081882845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9358 % Double Excitation Contribution : 5.0642 % ||T1||/||T2|| : 4.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.915450 | | 2 1 | 2 2 | 6 | | -0.328635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.109982 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.130611 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088731 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067582 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4633 % Double Excitation Contribution : 4.5367 % ||T1||/||T2|| : 4.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.333650 | | 2 1 | 2 2 | 6 | | 0.916411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.064441 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.098140 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.107224 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.100976 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.067421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2562 % Double Excitation Contribution : 3.7438 % ||T1||/||T2|| : 5.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.978341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.060552 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049456 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.071018 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.089390 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.089688 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525441708 4.1509380419 2 0.2651120047 7.2140646187 3 0.3955589310 10.7637060496 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853433878355468 @@ 2 2 -7.740866044499978 @@ 2 3 -7.610419118184321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3352 % Double Excitation Contribution (+/-): 0.0010 % / 0.6638 % ||T1||/||T2|| : 12.2234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.889467 | | 2 1 | 2 2 | 6 | | -0.412161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035552 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.049779 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031748 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0933 % Double Excitation Contribution (+/-): 0.0010 % / 0.9057 % ||T1||/||T2|| : 10.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.432933 | | 2 1 | 2 2 | 6 | | 0.879670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027234 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037529 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020188 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.038343 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.048595 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.033472 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3077 % Double Excitation Contribution (+/-): 0.0007 % / 0.6916 % ||T1||/||T2|| : 11.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.223806 | | 2 1 | 3 2 | 7 | | -0.966612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021955 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019072 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.038895 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042850 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031707 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016641 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670034311 4.5443945283 2 0.2721703168 7.4061310619 3 0.4391819673 11.9507492509 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838974618095224 @@ 3 2 -7.733807732368499 @@ 3 3 -7.566796081882846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9358 % Double Excitation Contribution : 5.0642 % ||T1||/||T2|| : 4.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.915450 | | 3 1 | 2 2 | 6 | | -0.328635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.109982 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.130611 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088731 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067582 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4633 % Double Excitation Contribution : 4.5367 % ||T1||/||T2|| : 4.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.333650 | | 3 1 | 2 2 | 6 | | 0.916411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.064441 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.098140 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.107224 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.100976 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.067421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2562 % Double Excitation Contribution : 3.7438 % ||T1||/||T2|| : 5.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.978341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.060552 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049456 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.071018 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.089390 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.089688 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525441708 4.1509380419 2 0.2651120047 7.2140646187 3 0.3955589310 10.7637060496 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853433878355466 @@ 3 2 -7.740866044499978 @@ 3 3 -7.610419118184322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3352 % Double Excitation Contribution (+/-): 0.0010 % / 0.6638 % ||T1||/||T2|| : 12.2234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.889467 | | 3 1 | 2 2 | 6 | | -0.412161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035552 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.049779 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031748 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0933 % Double Excitation Contribution (+/-): 0.0010 % / 0.9057 % ||T1||/||T2|| : 10.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.432933 | | 3 1 | 2 2 | 6 | | 0.879670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027234 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037529 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020188 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.038343 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.048595 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.033472 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3077 % Double Excitation Contribution (+/-): 0.0007 % / 0.6916 % ||T1||/||T2|| : 11.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.223806 | | 3 1 | 3 2 | 7 | | -0.966612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021955 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019072 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.038895 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042850 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031707 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016641 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4264633868 11.6046590701 2 0.6674084469 18.1611076746 3 0.8003334909 21.7781821176 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.579514662386962 @@ 4 2 -7.338569602264840 @@ 4 3 -7.205644558279056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6802 % Double Excitation Contribution : 5.3198 % ||T1||/||T2|| : 4.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.973037 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.060647 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.050732 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.101776 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.112744 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.107697 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046129 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 : 0.3105 % Double Excitation Contribution : 99.6895 % ||T1||/||T2|| : 0.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.055722 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.011144 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 2 2 | 6 5 | 38 | 0.707110 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707104 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.140 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4265624244 11.6073540212 2 0.6665730304 18.1383748346 3 0.8003341254 21.7781993815 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.579415624754826 @@ 4 2 -7.339405018790093 @@ 4 3 -7.205643923842642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2644 % Double Excitation Contribution (+/-): 0.0006 % / 0.7350 % ||T1||/||T2|| : 11.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.041232 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.050827 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.041372 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017153 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 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 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 2 | 2 | | -0.002481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 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 : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0059780492035912 Iter. 1: Coupled cluster CCSD energy : -8.0116317632935949 Iter. 2: Coupled cluster CCSD energy : -8.0140531692464183 Iter. 3: Coupled cluster CCSD energy : -8.0142525176471313 Iter. 4: Coupled cluster CCSD energy : -8.0143627514345610 Iter. 5: Coupled cluster CCSD energy : -8.0143511430207912 Iter. 6: Coupled cluster CCSD energy : -8.0143523241286250 Iter. 7: Coupled cluster CCSD energy : -8.0143558502173615 Iter. 8: Coupled cluster CCSD energy : -8.0143565616008896 Iter. 9: Coupled cluster CCSD energy : -8.0143564804493259 Iter. 10: Coupled cluster CCSD energy : -8.0143564530528018 Iter. 11: Coupled cluster CCSD energy : -8.0143564572890416 CCSD energy converged to within 0.10D-07 is -8.014356457289 Final 2-norm of the CC vector function: 5.57007825D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0059780492 Total CCSD energy: -8.0143564573 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199866128 3.2650018205 2 0.2341576529 6.3717538600 3 0.2678553223 7.2887140887 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894369844505304 @@ 1 2 -7.780198804342375 @@ 1 3 -7.746501134955079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7632 % Double Excitation Contribution : 10.2368 % ||T1||/||T2|| : 2.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910685 | | 1 1 | 3 2 | 12 | | 0.214558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134183 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.195818 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148772 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189487 Printed all double excitations greater than 0.063990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3760 % Double Excitation Contribution : 7.6240 % ||T1||/||T2|| : 3.4809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100789 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.177922 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056399 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107373 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192225 Printed all double excitations greater than 0.055223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4428 % Double Excitation Contribution : 9.5572 % ||T1||/||T2|| : 3.0762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.242660 | | 1 1 | 3 2 | 12 | | 0.903725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.140726 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.173419 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.144549 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061829 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1051448298 2.8611363605 2 0.2047181559 5.5706643962 3 0.2673863313 7.2759521929 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909211627521590 @@ 1 2 -7.809638301341447 @@ 1 3 -7.746970126011211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6646 % Double Excitation Contribution (+/-): 0.0016 % / 1.3337 % ||T1||/||T2|| : 8.5957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906603 | | 1 1 | 2 2 | 11 | | -0.314790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063591 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060973 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4322 % Double Excitation Contribution (+/-): 0.0006 % / 1.5671 % ||T1||/||T2|| : 7.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.263778 | | 1 1 | 2 2 | 11 | | 0.891337 | | 1 1 | 3 2 | 12 | | 0.278856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087190 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032397 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026019 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040999 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4554 % Double Excitation Contribution (+/-): 0.0015 % / 2.5431 % ||T1||/||T2|| : 6.1886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.257850 | | 1 1 | 2 2 | 11 | | -0.199075 | | 1 1 | 3 2 | 12 | | 0.928174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043600 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063901 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.089587 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.073841 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.066651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031903 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571085791 4.2751419084 2 0.2626397762 7.1467918596 3 0.4276477740 11.6368878851 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857247878193667 @@ 2 2 -7.751716681065190 @@ 2 3 -7.586708683278746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2529 % Double Excitation Contribution : 10.7471 % ||T1||/||T2|| : 2.8818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878751 | | 2 1 | 2 2 | 6 | | -0.340770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.135801 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177193 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142465 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129539 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068355 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188948 Printed all double excitations greater than 0.065565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8700 % Double Excitation Contribution : 10.1300 % ||T1||/||T2|| : 2.9785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.355678 | | 2 1 | 2 2 | 6 | | 0.876411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077163 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136006 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.161834 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160100 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189600 Printed all double excitations greater than 0.063655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9028 % Double Excitation Contribution : 10.0972 % ||T1||/||T2|| : 2.9839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.942972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128239 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.169960 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172487 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.144985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189634 Printed all double excitations greater than 0.063552 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1456655782 3.9637620147 2 0.2572018064 6.9988171745 3 0.3885600498 10.5732568029 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868690879082974 @@ 2 2 -7.757154650848771 @@ 2 3 -7.625796407519451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9085 % Double Excitation Contribution (+/-): 0.0015 % / 2.0900 % ||T1||/||T2|| : 6.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.883107 | | 2 1 | 2 2 | 6 | | -0.413282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059074 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079352 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.061959 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060206 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031057 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6064 % Double Excitation Contribution (+/-): 0.0014 % / 2.3921 % ||T1||/||T2|| : 6.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.432342 | | 2 1 | 2 2 | 6 | | 0.874255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031868 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045717 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033899 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061815 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080313 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065892 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8826 % Double Excitation Contribution (+/-): 0.0008 % / 2.1165 % ||T1||/||T2|| : 6.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.966763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031005 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029724 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068058 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077199 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.060980 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029102 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571085791 4.2751419084 2 0.2626397762 7.1467918596 3 0.4276477740 11.6368878851 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857247878193667 @@ 3 2 -7.751716681065190 @@ 3 3 -7.586708683278745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2529 % Double Excitation Contribution : 10.7471 % ||T1||/||T2|| : 2.8818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878751 | | 3 1 | 2 2 | 6 | | -0.340770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.135801 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177193 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142465 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129539 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068355 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188948 Printed all double excitations greater than 0.065565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8700 % Double Excitation Contribution : 10.1300 % ||T1||/||T2|| : 2.9785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.355678 | | 3 1 | 2 2 | 6 | | 0.876411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077163 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136006 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.161834 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160100 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189600 Printed all double excitations greater than 0.063655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9028 % Double Excitation Contribution : 10.0972 % ||T1||/||T2|| : 2.9839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.942972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128239 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.169960 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172487 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.144985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189634 Printed all double excitations greater than 0.063552 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1456655782 3.9637620147 2 0.2572018064 6.9988171745 3 0.3885600498 10.5732568029 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868690879082974 @@ 3 2 -7.757154650848772 @@ 3 3 -7.625796407519451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9085 % Double Excitation Contribution (+/-): 0.0015 % / 2.0900 % ||T1||/||T2|| : 6.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.883107 | | 3 1 | 2 2 | 6 | | -0.413282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059074 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079352 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.061959 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060206 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031057 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6064 % Double Excitation Contribution (+/-): 0.0014 % / 2.3921 % ||T1||/||T2|| : 6.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.432342 | | 3 1 | 2 2 | 6 | | 0.874255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031868 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045717 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033899 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061815 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080313 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065892 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8826 % Double Excitation Contribution (+/-): 0.0008 % / 2.1165 % ||T1||/||T2|| : 6.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.966763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031005 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029724 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068058 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077199 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.060980 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029102 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4147327229 11.2854514673 2 0.5713544700 15.5473460044 3 0.6640149564 18.0687660995 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599623734386433 @@ 4 2 -7.443001987246575 @@ 4 3 -7.350341500899179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6870 % Double Excitation Contribution : 11.3130 % ||T1||/||T2|| : 2.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.941737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136020 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173508 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.154904 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.188348 Printed all double excitations greater than 0.067269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4148 % Double Excitation Contribution : 99.5852 % ||T1||/||T2|| : 0.0645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.064404 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644452 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405610 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266704 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405610 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.012881 Printed all double excitations greater than 0.199585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632151 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.298387 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632152 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.298387 | +=============================================================================+ 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: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4151754101 11.2974975987 2 0.5589532913 15.2098927661 3 0.6689058041 18.2018528354 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599181047193008 @@ 4 2 -7.455403165948618 @@ 4 3 -7.345450653198702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4634 % Double Excitation Contribution (+/-): 0.0008 % / 2.5359 % ||T1||/||T2|| : 6.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072226 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091483 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080701 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0025 % / 99.9975 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.648664 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411509 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283766 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411510 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 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 : 18.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1218 % Double Excitation Contribution (+/-): 0.0012 % / 99.8770 % ||T1||/||T2|| : 0.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.034893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630288 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295775 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630270 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.006979 Printed all double excitations greater than 0.199878 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0143564572890416 Iter. 1: Coupled cluster CC3 energy : -8.0143672504116168 Iter. 2: Coupled cluster CC3 energy : -8.0143693641218530 Iter. 3: Coupled cluster CC3 energy : -8.0143704093475758 Iter. 4: Coupled cluster CC3 energy : -8.0143709404015979 Iter. 5: Coupled cluster CC3 energy : -8.0143710207760392 Iter. 6: Coupled cluster CC3 energy : -8.0143709871724536 Iter. 7: Coupled cluster CC3 energy : -8.0143709840643513 CC3 energy converged to within 0.10D-07 is -8.014370984064 Final 2-norm of the CC vector function: 4.34579404D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0143564573 Total CC3 energy: -8.0143709841 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.267855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1198954274 3.2625205392 2 0.2341404176 6.3712848617 3 0.2678056390 7.2873621367 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894475556693449 @@ 1 2 -7.780230566490309 @@ 1 3 -7.746565345053607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7229 % Double Excitation Contribution : 10.2771 % ||T1||/||T2|| : 2.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910403 | | 1 1 | 3 2 | 12 | | 0.214670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189444 Printed all double excitations greater than 0.064116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3606 % Double Excitation Contribution : 7.6394 % ||T1||/||T2|| : 3.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100978 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.178149 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056329 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107501 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4127 % Double Excitation Contribution : 9.5873 % ||T1||/||T2|| : 3.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.242891 | | 1 1 | 3 2 | 12 | | 0.903618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.141060 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.173749 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.144776 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.131019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190171 Printed all double excitations greater than 0.061927 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= 0.267806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119895 3.262521 2 0.234140 6.371285 3 0.267806 7.287362 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 -7.746565344314281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7229 % Double Excitation Contribution : 10.2771 % ||T1||/||T2|| : 2.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910403 | | 1 1 | 3 2 | 12 | | 0.214670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189444 Printed all double excitations greater than 0.064116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3606 % Double Excitation Contribution : 7.6394 % ||T1||/||T2|| : 3.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100978 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.178149 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056329 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107501 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4127 % Double Excitation Contribution : 9.5873 % ||T1||/||T2|| : 3.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.242891 | | 1 1 | 3 2 | 12 | | 0.903618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.141060 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.173749 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.144776 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.131019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.190171 Printed all double excitations greater than 0.061927 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= 0.234140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119896 3.262539 2 0.234140 6.371286 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 -7.780230516581826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7229 % Double Excitation Contribution : 10.2771 % ||T1||/||T2|| : 2.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910403 | | 1 1 | 3 2 | 12 | | 0.214671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189444 Printed all double excitations greater than 0.064116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3606 % Double Excitation Contribution : 7.6394 % ||T1||/||T2|| : 3.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100978 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.178149 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056329 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107501 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055279 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119898 3.262600 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.894472647293989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7229 % Double Excitation Contribution : 10.2771 % ||T1||/||T2|| : 2.9547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910403 | | 1 1 | 3 2 | 12 | | 0.214671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189444 Printed all double excitations greater than 0.064116 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.267386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1051396301 2.8609948694 2 0.2047174174 5.5706442982 3 0.2673396150 7.2746809790 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909231353999322 @@ 1 2 -7.809653566704844 @@ 1 3 -7.747031369037963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6602 % Double Excitation Contribution (+/-): 0.0017 % / 1.3381 % ||T1||/||T2|| : 8.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906629 | | 1 1 | 2 2 | 11 | | -0.314657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4285 % Double Excitation Contribution (+/-): 0.0007 % / 1.5708 % ||T1||/||T2|| : 7.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.263586 | | 1 1 | 2 2 | 11 | | 0.891309 | | 1 1 | 3 2 | 12 | | 0.278944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087337 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032451 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026017 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040998 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4454 % Double Excitation Contribution (+/-): 0.0016 % / 2.5531 % ||T1||/||T2|| : 6.1761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.257837 | | 1 1 | 2 2 | 11 | | -0.199704 | | 1 1 | 3 2 | 12 | | 0.928114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043677 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064110 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.089771 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.073981 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.066715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031967 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= 0.267340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105140 2.860995 2 0.204717 5.570644 3 0.267340 7.274681 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 -7.747031369139590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6602 % Double Excitation Contribution (+/-): 0.0017 % / 1.3381 % ||T1||/||T2|| : 8.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906629 | | 1 1 | 2 2 | 11 | | -0.314657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4285 % Double Excitation Contribution (+/-): 0.0007 % / 1.5708 % ||T1||/||T2|| : 7.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.263586 | | 1 1 | 2 2 | 11 | | 0.891309 | | 1 1 | 3 2 | 12 | | 0.278944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087337 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032451 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026017 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040998 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4454 % Double Excitation Contribution (+/-): 0.0016 % / 2.5531 % ||T1||/||T2|| : 6.1761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.257837 | | 1 1 | 2 2 | 11 | | -0.199704 | | 1 1 | 3 2 | 12 | | 0.928114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043677 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064110 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.089771 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.073981 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.066715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031967 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= 0.204717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105139 2.860987 2 0.204717 5.570639 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 -7.809653767994911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6602 % Double Excitation Contribution (+/-): 0.0017 % / 1.3381 % ||T1||/||T2|| : 8.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906629 | | 1 1 | 2 2 | 11 | | -0.314657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4285 % Double Excitation Contribution (+/-): 0.0007 % / 1.5708 % ||T1||/||T2|| : 7.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.263585 | | 1 1 | 2 2 | 11 | | 0.891309 | | 1 1 | 3 2 | 12 | | 0.278944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087337 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032451 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026017 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040998 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025072 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105139 2.860976 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 -7.909232059986716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6602 % Double Excitation Contribution (+/-): 0.0017 % / 1.3381 % ||T1||/||T2|| : 8.5812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906629 | | 1 1 | 2 2 | 11 | | -0.314657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023150 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.427648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1570512178 4.2735810277 2 0.2625690015 7.1448659824 3 0.4276160798 11.6360254428 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857319766283490 @@ 2 2 -7.751801982528564 @@ 2 3 -7.586754904226730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878455 | | 2 1 | 2 2 | 6 | | -0.341072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8441 % Double Excitation Contribution : 10.1559 % ||T1||/||T2|| : 2.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.356039 | | 2 1 | 2 2 | 6 | | 0.876119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8792 % Double Excitation Contribution : 10.1208 % ||T1||/||T2|| : 2.9800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.942862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189609 Printed all double excitations greater than 0.063626 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= 0.427616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157051 4.273581 2 0.262569 7.144866 3 0.427616 11.636025 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 -7.586754903897140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878455 | | 2 1 | 2 2 | 6 | | -0.341072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8441 % Double Excitation Contribution : 10.1559 % ||T1||/||T2|| : 2.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.356039 | | 2 1 | 2 2 | 6 | | 0.876119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8792 % Double Excitation Contribution : 10.1208 % ||T1||/||T2|| : 2.9800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.942862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189609 Printed all double excitations greater than 0.063626 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= 0.262569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157054 4.273655 2 0.262572 7.144946 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.751799041313120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878460 | | 2 1 | 2 2 | 6 | | -0.341059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8440 % Double Excitation Contribution : 10.1560 % ||T1||/||T2|| : 2.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.356026 | | 2 1 | 2 2 | 6 | | 0.876125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077325 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136290 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162060 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160242 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157056 4.273700 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.857315408188566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878460 | | 2 1 | 2 2 | 6 | | -0.341059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.388560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1456355362 3.9629445314 2 0.2571564082 6.9975818269 3 0.3885274669 10.5723701786 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868735447819892 @@ 2 2 -7.757214575816159 @@ 2 3 -7.625843517140479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution (+/-): 0.0015 % / 2.0954 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.882964 | | 2 1 | 2 2 | 6 | | -0.413527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5995 % Double Excitation Contribution (+/-): 0.0015 % / 2.3991 % ||T1||/||T2|| : 6.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.432552 | | 2 1 | 2 2 | 6 | | 0.874134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8750 % Double Excitation Contribution (+/-): 0.0009 % / 2.1241 % ||T1||/||T2|| : 6.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.966769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 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= 0.388527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145636 3.962945 2 0.257156 6.997582 3 0.388527 10.572370 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 -7.625843517202612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution (+/-): 0.0015 % / 2.0954 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.882964 | | 2 1 | 2 2 | 6 | | -0.413527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5995 % Double Excitation Contribution (+/-): 0.0015 % / 2.3991 % ||T1||/||T2|| : 6.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.432552 | | 2 1 | 2 2 | 6 | | 0.874134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8750 % Double Excitation Contribution (+/-): 0.0009 % / 2.1241 % ||T1||/||T2|| : 6.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.966769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 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= 0.257156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145635 3.962943 2 0.257157 6.997585 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 -7.757214462658857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution (+/-): 0.0015 % / 2.0954 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.882967 | | 2 1 | 2 2 | 6 | | -0.413521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031138 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5995 % Double Excitation Contribution (+/-): 0.0015 % / 2.3991 % ||T1||/||T2|| : 6.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.432545 | | 2 1 | 2 2 | 6 | | 0.874137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033920 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030987 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145633 3.962866 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.868738329215746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9025 % Double Excitation Contribution (+/-): 0.0015 % / 2.0960 % ||T1||/||T2|| : 6.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.882965 | | 2 1 | 2 2 | 6 | | -0.413520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059210 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079457 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062038 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060219 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.028965 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.427648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1570512178 4.2735810277 2 0.2625690015 7.1448659824 3 0.4276160798 11.6360254428 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857319766283490 @@ 3 2 -7.751801982528564 @@ 3 3 -7.586754904226731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878455 | | 3 1 | 2 2 | 6 | | -0.341072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8441 % Double Excitation Contribution : 10.1559 % ||T1||/||T2|| : 2.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.356039 | | 3 1 | 2 2 | 6 | | 0.876119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8792 % Double Excitation Contribution : 10.1208 % ||T1||/||T2|| : 2.9800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.942862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189609 Printed all double excitations greater than 0.063626 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= 0.427616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157051 4.273581 2 0.262569 7.144866 3 0.427616 11.636025 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 -7.586754903897140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878455 | | 3 1 | 2 2 | 6 | | -0.341072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8441 % Double Excitation Contribution : 10.1559 % ||T1||/||T2|| : 2.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.356039 | | 3 1 | 2 2 | 6 | | 0.876119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8792 % Double Excitation Contribution : 10.1208 % ||T1||/||T2|| : 2.9800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.942862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.189609 Printed all double excitations greater than 0.063626 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= 0.262569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157054 4.273655 2 0.262572 7.144946 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.751799041313120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878460 | | 3 1 | 2 2 | 6 | | -0.341059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8440 % Double Excitation Contribution : 10.1560 % ||T1||/||T2|| : 2.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.356026 | | 3 1 | 2 2 | 6 | | 0.876125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077325 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136290 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162060 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160242 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157056 4.273700 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.857315408188566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878460 | | 3 1 | 2 2 | 6 | | -0.341059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.388560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1456355362 3.9629445314 2 0.2571564082 6.9975818269 3 0.3885274669 10.5723701786 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868735447819891 @@ 3 2 -7.757214575816159 @@ 3 3 -7.625843517140479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution (+/-): 0.0015 % / 2.0954 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.882964 | | 3 1 | 2 2 | 6 | | -0.413527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5995 % Double Excitation Contribution (+/-): 0.0015 % / 2.3991 % ||T1||/||T2|| : 6.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.432552 | | 3 1 | 2 2 | 6 | | 0.874134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8750 % Double Excitation Contribution (+/-): 0.0009 % / 2.1241 % ||T1||/||T2|| : 6.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.966769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 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= 0.388527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145636 3.962945 2 0.257156 6.997582 3 0.388527 10.572370 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 -7.625843517202612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution (+/-): 0.0015 % / 2.0954 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.882964 | | 3 1 | 2 2 | 6 | | -0.413527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5995 % Double Excitation Contribution (+/-): 0.0015 % / 2.3991 % ||T1||/||T2|| : 6.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.432552 | | 3 1 | 2 2 | 6 | | 0.874134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8750 % Double Excitation Contribution (+/-): 0.0009 % / 2.1241 % ||T1||/||T2|| : 6.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.966769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 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= 0.257156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145635 3.962943 2 0.257157 6.997585 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 -7.757214462658857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution (+/-): 0.0015 % / 2.0954 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.882967 | | 3 1 | 2 2 | 6 | | -0.413521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031138 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5995 % Double Excitation Contribution (+/-): 0.0015 % / 2.3991 % ||T1||/||T2|| : 6.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.432545 | | 3 1 | 2 2 | 6 | | 0.874137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033920 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030987 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145633 3.962866 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.868738329215746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9025 % Double Excitation Contribution (+/-): 0.0015 % / 2.0960 % ||T1||/||T2|| : 6.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.882965 | | 3 1 | 2 2 | 6 | | -0.413520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059210 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079457 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062038 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060219 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.028965 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.664015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4146854414 11.2841648723 2 0.5705424990 15.5252511491 3 0.6632160147 18.0470257909 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599685542660057 @@ 4 2 -7.443828485038090 @@ 4 3 -7.351154969340407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6558 % Double Excitation Contribution : 11.3442 % ||T1||/||T2|| : 2.7955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.941572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136273 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173694 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155018 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.188314 Printed all double excitations greater than 0.067362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4187 % Double Excitation Contribution : 99.5813 % ||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 2 | 2 | | -0.064705 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644841 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405833 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266000 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405833 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.012941 Printed all double excitations greater than 0.199581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632581 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.297586 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632581 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.297586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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= 0.663216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414685 11.284165 2 0.570543 15.525257 3 0.663216 18.047031 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 -7.351154774673184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6558 % Double Excitation Contribution : 11.3442 % ||T1||/||T2|| : 2.7955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.941572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136273 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173694 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155018 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.188314 Printed all double excitations greater than 0.067362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4187 % Double Excitation Contribution : 99.5813 % ||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 2 | 2 | | -0.064704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644841 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405833 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266000 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405833 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.012941 Printed all double excitations greater than 0.199581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632581 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.297586 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632581 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.297586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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= 0.570543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414687 11.284204 2 0.570565 15.525872 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.443805654181423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6560 % Double Excitation Contribution : 11.3440 % ||T1||/||T2|| : 2.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.941572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136275 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173696 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155020 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.188315 Printed all double excitations greater than 0.067362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5259 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 2 | 2 | | -0.064695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644842 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405834 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266000 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405834 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.012939 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= 0.414687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414689 11.284265 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.599681861272805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6560 % Double Excitation Contribution : 11.3440 % ||T1||/||T2|| : 2.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.941572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136275 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173696 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155020 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.188315 Printed all double excitations greater than 0.067362 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.668906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4151511869 11.2968384510 2 0.5580899762 15.1864007660 3 0.6681147922 18.1803283076 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599219797198420 @@ 4 2 -7.456281007868568 @@ 4 3 -7.346256191837835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4564 % Double Excitation Contribution (+/-): 0.0008 % / 2.5428 % ||T1||/||T2|| : 6.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0025 % / 99.9975 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.648927 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411828 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283014 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411827 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 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 : 18.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1216 % Double Excitation Contribution (+/-): 0.0012 % / 99.8772 % ||T1||/||T2|| : 0.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.034878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630719 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.294974 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630718 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.294973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.006976 Printed all double excitations greater than 0.199878 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= 0.668115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415151 11.296838 2 0.558090 15.186407 3 0.668115 18.180333 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 -7.346256001189093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4564 % Double Excitation Contribution (+/-): 0.0008 % / 2.5428 % ||T1||/||T2|| : 6.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0025 % / 99.9975 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.648927 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411828 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283014 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411827 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 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 : 18.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1216 % Double Excitation Contribution (+/-): 0.0012 % / 99.8772 % ||T1||/||T2|| : 0.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.034878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630719 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.294974 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630718 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.294973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.006976 Printed all double excitations greater than 0.199878 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= 0.558090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415151 11.296829 2 0.558119 15.187185 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.456252172176256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4564 % Double Excitation Contribution (+/-): 0.0008 % / 2.5428 % ||T1||/||T2|| : 6.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0025 % / 99.9975 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.648927 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411828 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283014 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411827 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 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= 0.415151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415150 11.296818 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 -7.599220565157230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4564 % Double Excitation Contribution (+/-): 0.0008 % / 2.5428 % ||T1||/||T2|| : 6.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031897 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9820454831 Total MP2 energy: -8.0057952745 Total CC2 energy: -8.0059780492 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1297966 | 3.53195 | 28487.060 | 95.62 | | ^1A1 | 2 | 0.2437426 | 6.63257 | 53495.326 | 97.23 | | ^1A1 | 3 | 0.2753288 | 7.49208 | 60427.690 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1081173 | 2.94202 | 23729.013 | 99.48 | | ^3A1 | 2 | 0.2073925 | 5.64344 | 45517.388 | 99.36 | | ^3A1 | 3 | 0.2754181 | 7.49451 | 60447.280 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1670034 | 4.54439 | 36653.016 | 94.94 | | ^1B1 | 2 | 0.2721703 | 7.40613 | 59734.479 | 95.46 | | ^1B1 | 3 | 0.4391820 | 11.95075 | 96389.299 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1525442 | 4.15094 | 33479.575 | 99.34 | | ^3B1 | 2 | 0.2651120 | 7.21406 | 58185.359 | 99.09 | | ^3B1 | 3 | 0.3955589 | 10.76371 | 86815.150 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1670034 | 4.54439 | 36653.016 | 94.94 | | ^1B2 | 2 | 0.2721703 | 7.40613 | 59734.479 | 95.46 | | ^1B2 | 3 | 0.4391820 | 11.95075 | 96389.299 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1525442 | 4.15094 | 33479.575 | 99.34 | | ^3B2 | 2 | 0.2651120 | 7.21406 | 58185.359 | 99.09 | | ^3B2 | 3 | 0.3955589 | 10.76371 | 86815.150 | 99.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4264634 | 11.60466 | 93597.894 | 94.68 | | ^1A2 | 2 | 0.6674084 | 18.16111 | 146479.222 | 0.31 | | ^1A2 | 3 | 0.8003335 | 21.77818 | 175652.896 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4265624 | 11.60735 | 93619.630 | 99.26 | | ^3A2 | 2 | 0.6665730 | 18.13837 | 146295.869 | 0.00 | | ^3A2 | 3 | 0.8003341 | 21.77820 | 175653.036 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8761814504 2 ^1A1 -7.7622354070 3 ^1A1 -7.7306492339 1 ^3A1 -7.8978607092 2 ^3A1 -7.7985855660 3 ^3A1 -7.7305599739 1 ^1B1 -7.8389746181 2 ^1B1 -7.7338077324 3 ^1B1 -7.5667960819 1 ^3B1 -7.8534338784 2 ^3B1 -7.7408660445 3 ^3B1 -7.6104191182 1 ^1B2 -7.8389746181 2 ^1B2 -7.7338077324 3 ^1B2 -7.5667960819 1 ^3B2 -7.8534338784 2 ^3B2 -7.7408660445 3 ^3B2 -7.6104191182 1 ^1A2 -7.5795146624 2 ^1A2 -7.3385696023 3 ^1A2 -7.2056445583 1 ^3A2 -7.5794156248 2 ^3A2 -7.3394050188 3 ^3A2 -7.2056439238 Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0059780492 Total CCSD energy: -8.0143564573 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1199866 | 3.26500 | 26334.017 | 89.76 | | ^1A1 | 2 | 0.2341577 | 6.37175 | 51391.664 | 92.38 | | ^1A1 | 3 | 0.2678553 | 7.28871 | 58787.448 | 90.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1051448 | 2.86114 | 23076.623 | 98.66 | | ^3A1 | 2 | 0.2047182 | 5.57066 | 44930.441 | 98.43 | | ^3A1 | 3 | 0.2673863 | 7.27595 | 58684.516 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1571086 | 4.27514 | 34481.347 | 89.25 | | ^1B1 | 2 | 0.2626398 | 7.14679 | 57642.768 | 89.87 | | ^1B1 | 3 | 0.4276478 | 11.63689 | 93857.837 | 89.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1456656 | 3.96376 | 31969.899 | 97.91 | | ^3B1 | 2 | 0.2572018 | 6.99882 | 56449.271 | 97.61 | | ^3B1 | 3 | 0.3885600 | 10.57326 | 85279.073 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1571086 | 4.27514 | 34481.347 | 89.25 | | ^1B2 | 2 | 0.2626398 | 7.14679 | 57642.768 | 89.87 | | ^1B2 | 3 | 0.4276478 | 11.63689 | 93857.837 | 89.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1456656 | 3.96376 | 31969.899 | 97.91 | | ^3B2 | 2 | 0.2572018 | 6.99882 | 56449.271 | 97.61 | | ^3B2 | 3 | 0.3885600 | 10.57326 | 85279.073 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4147327 | 11.28545 | 91023.311 | 88.69 | | ^1A2 | 2 | 0.5713545 | 15.54735 | 125397.811 | 0.41 | | ^1A2 | 3 | 0.6640150 | 18.06877 | 145734.436 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4151754 | 11.29750 | 91120.469 | 97.46 | | ^3A2 | 2 | 0.5589533 | 15.20989 | 122676.066 | 0.00 | | ^3A2 | 3 | 0.6689058 | 18.20185 | 146807.853 | 0.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8943698445 2 ^1A1 -7.7801988043 3 ^1A1 -7.7465011350 1 ^3A1 -7.9092116275 2 ^3A1 -7.8096383013 3 ^3A1 -7.7469701260 1 ^1B1 -7.8572478782 2 ^1B1 -7.7517166811 3 ^1B1 -7.5867086833 1 ^3B1 -7.8686908791 2 ^3B1 -7.7571546508 3 ^3B1 -7.6257964075 1 ^1B2 -7.8572478782 2 ^1B2 -7.7517166811 3 ^1B2 -7.5867086833 1 ^3B2 -7.8686908791 2 ^3B2 -7.7571546508 3 ^3B2 -7.6257964075 1 ^1A2 -7.5996237344 2 ^1A2 -7.4430019872 3 ^1A2 -7.3503415009 1 ^3A2 -7.5991810472 2 ^3A2 -7.4554031659 3 ^3A2 -7.3454506532 Total SCF energy: -7.9820454831 Total RSTAR energy: -8.0143564573 Total CC3 energy: -8.0143709841 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1198983 | 3.26260 | 26314.643 | 89.72 | | ^1A1 | 2 | 0.2341405 | 6.37129 | 51387.892 | 92.36 | | ^1A1 | 3 | 0.2678056 | 7.28736 | 58776.544 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1051389 | 2.86098 | 23075.326 | 98.66 | | ^3A1 | 2 | 0.2047172 | 5.57064 | 44930.235 | 98.43 | | ^3A1 | 3 | 0.2673396 | 7.27468 | 58674.263 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1570556 | 4.27370 | 34469.714 | 89.22 | | ^1B1 | 2 | 0.2625719 | 7.14495 | 57627.880 | 89.84 | | ^1B1 | 3 | 0.4276161 | 11.63603 | 93850.881 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1456327 | 3.96287 | 31962.673 | 97.90 | | ^3B1 | 2 | 0.2571565 | 6.99758 | 56439.332 | 97.60 | | ^3B1 | 3 | 0.3885275 | 10.57237 | 85271.922 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1570556 | 4.27370 | 34469.714 | 89.22 | | ^1B2 | 2 | 0.2625719 | 7.14495 | 57627.880 | 89.84 | | ^1B2 | 3 | 0.4276161 | 11.63603 | 93850.881 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1456327 | 3.96287 | 31962.673 | 97.90 | | ^3B2 | 2 | 0.2571565 | 6.99758 | 56439.332 | 97.60 | | ^3B2 | 3 | 0.3885275 | 10.57237 | 85271.922 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4146891 | 11.28427 | 91013.742 | 88.66 | | ^1A2 | 2 | 0.5705653 | 15.52587 | 125224.614 | 0.42 | | ^1A2 | 3 | 0.6632162 | 18.04703 | 145559.132 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4151504 | 11.29682 | 91114.984 | 97.46 | | ^3A2 | 2 | 0.5581188 | 15.18719 | 122492.919 | 0.00 | | ^3A2 | 3 | 0.6681150 | 18.18033 | 146634.288 | 0.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8944726473 2 ^1A1 -7.7802305166 3 ^1A1 -7.7465653443 1 ^3A1 -7.9092320600 2 ^3A1 -7.8096537680 3 ^3A1 -7.7470313691 1 ^1B1 -7.8573154082 2 ^1B1 -7.7517990413 3 ^1B1 -7.5867549039 1 ^3B1 -7.8687383292 2 ^3B1 -7.7572144627 3 ^3B1 -7.6258435172 1 ^1B2 -7.8573154082 2 ^1B2 -7.7517990413 3 ^1B2 -7.5867549039 1 ^3B2 -7.8687383292 2 ^3B2 -7.7572144627 3 ^3B2 -7.6258435172 1 ^1A2 -7.5996818613 2 ^1A2 -7.4438056542 3 ^1A2 -7.3511547747 1 ^3A2 -7.5992205652 2 ^3A2 -7.4562521722 3 ^3A2 -7.3462560012 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 184.513 29.667 Date and time (Linux) : Wed Oct 9 17:21:13 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 5 seconds Total wall time used in DALTON: 29.71 seconds Date and time (Linux) : Wed Oct 9 17:21:13 2019 Host name : nazare020.cluster