************************************************************************ *************** 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 17:20:53 2019 Host name : nazare079.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 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.43961394 Isotope 1 1 : 0.00000000 0.00000000 3.06038606 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4396139375 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.022955 0.000000 1.000000 0.000000 IC 3.022955 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 167180.47 MHz ( 5.576540 cm-1) @ Nuclear repulsion energy : 0.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.74154425 4.42656367 14.76542705 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 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 -2.480036 -0.574155 -0.173084 -0.076724 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:20:53 2019 Host name : nazare079.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 -7.92184542422 6.29D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.968634 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97384912818 1.62D-01 -5.20D-02 2 0 0 0 Virial theorem: -V/T = 2.002359 @ MULPOP Li 0.40; H -0.40; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.97836313708 2.92D-02 -4.51D-03 2 0 0 0 Virial theorem: -V/T = 2.009570 @ MULPOP Li 0.26; H -0.26; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.97866659742 5.29D-03 -3.03D-04 2 0 0 0 Virial theorem: -V/T = 2.010324 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 5 -7.97868322924 1.56D-03 -1.66D-05 2 0 0 0 Virial theorem: -V/T = 2.010237 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 6 -7.97868510818 2.26D-04 -1.88D-06 2 0 0 0 Virial theorem: -V/T = 2.010213 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 7 -7.97868513573 1.52D-05 -2.75D-08 2 0 0 0 Virial theorem: -V/T = 2.010206 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 8 -7.97868513580 1.74D-06 -7.87D-11 2 0 0 0 Virial theorem: -V/T = 2.010206 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 9 -7.97868513581 4.21D-07 -1.37D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.978685135806 4.21D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.47088713 -0.28599353 -0.00348432 0.10198274 0.14736434 0.25675251 0.35994331 0.50992044 0.72758141 0.90377633 1.96435172 2 B1 0.04024845 0.17234043 0.36073327 1.74840580 3 B2 0.04024845 0.17234043 0.36073327 1.74840580 4 A2 0.35994331 E(LUMO) : -0.00348432 au (symmetry 1) - E(HOMO) : -0.28599353 au (symmetry 1) ------------------------------------------ gap : 0.28250922 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.017 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.978685135806 @ Nuclear repulsion: 0.857142857143 @ Electronic energy: -8.835827992949 @ Final gradient norm: 0.000000420539 Date and time (Linux) : Wed Oct 9 17:20:53 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0005 -0.0229 0.1258 -0.0068 -0.4567 -0.2683 -0.0000 2 Li :s 0.0021 0.2615 0.0392 0.1040 -1.4375 -0.8597 -0.0000 3 Li :s -0.0043 0.1376 -0.7817 0.5495 1.7382 0.4377 0.0000 4 Li :pz -0.0101 0.2249 0.2219 -0.3899 0.6414 -0.9550 -0.0000 5 Li :pz 0.0022 0.0321 0.4813 1.1590 -0.1786 0.3002 -0.0000 6 Li :dxx -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 -0.5000 7 Li :dyy -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 0.5000 8 Li :dzz -0.0033 0.0227 -0.0198 0.0443 -0.0834 0.2293 -0.0000 9 H :s 0.0033 0.6404 0.1237 -0.1701 0.0086 0.1757 0.0000 10 H :s 0.0062 -0.0023 0.0135 -0.5346 -0.2851 0.5292 0.0000 11 H :pz -0.0016 -0.0097 0.0007 0.0066 -0.0005 0.0197 0.0000 Orbital 8 9 10 11 1 Li :s 0.4104 0.7838 -0.1541 0.3810 2 Li :s 1.0781 3.5714 -0.3078 1.1729 3 Li :s 0.2677 0.3712 -0.3291 0.0344 4 Li :pz 1.5816 -0.2452 0.0057 0.9505 5 Li :pz 0.1224 -0.0302 -0.2707 -0.0523 6 Li :dxx -0.3863 -1.0302 -0.0005 -0.2641 7 Li :dyy -0.3863 -1.0302 -0.0005 -0.2641 8 Li :dzz 0.8547 -1.1780 0.2181 0.2222 9 H :s 0.1067 -0.0238 -2.4229 0.1627 10 H :s -2.6180 0.4381 2.6571 -1.3913 11 H :pz 0.0154 -0.0444 0.0357 1.1361 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.1030 -1.2671 0.1640 -0.1398 2 Li :px 0.9304 0.8816 -0.0597 0.0249 3 Li :dxz -0.0557 0.1267 0.9889 -0.2554 4 H :px 0.0061 -0.0094 0.0078 1.0368 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.1030 -1.2671 0.1640 -0.1398 2 Li :py 0.9304 0.8816 -0.0597 0.0249 3 Li :dyz -0.0557 0.1267 0.9889 -0.2554 4 H :py 0.0061 -0.0094 0.0078 1.0368 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:53 2019 Host name : nazare079.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 : -8.0023313906034144 Iter. 1: Coupled cluster CC2 energy : -8.0023283750528282 Iter. 2: Coupled cluster CC2 energy : -8.0025262677345186 Iter. 3: Coupled cluster CC2 energy : -8.0025539338816305 Iter. 4: Coupled cluster CC2 energy : -8.0025482663875032 Iter. 5: Coupled cluster CC2 energy : -8.0025488370297371 Iter. 6: Coupled cluster CC2 energy : -8.0025489282439235 Iter. 7: Coupled cluster CC2 energy : -8.0025489237392069 CC2 energy converged to within 0.10D-07 is -8.002548923739 Final 2-norm of the CC vector function: 2.09339856D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9786851358 Total MP2 energy: -8.0023313906 Total CC2 energy: -8.0025489237 +--------------------------------------------+ ! 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 0.1240017760 3.3742599700 2 0.2405742231 6.5463576150 3 0.2704452782 7.3591903740 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.878547147717751 @@ 1 2 -7.761974700667509 @@ 1 3 -7.732103645496977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3645 % Double Excitation Contribution : 4.6355 % ||T1||/||T2|| : 4.5357 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 | | 0.945440 | | 1 1 | 3 2 | 12 | | 0.201655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115248 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.137715 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078124 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.062141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1681 % Double Excitation Contribution : 2.8319 % ||T1||/||T2|| : 5.8576 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 | | 0.962604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057502 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.119361 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.050144 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.047207 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.051461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0617 % Double Excitation Contribution : 4.9383 % ||T1||/||T2|| : 4.3875 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 | | -0.222025 | | 1 1 | 3 2 | 12 | | 0.935008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.128580 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.129327 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082036 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.066512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044444 -------------------------- 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 0.1011293115 2.7518685500 2 0.2021156515 5.4998466471 3 0.2684494432 7.3048809401 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.901419612242022 @@ 1 2 -7.800433272264655 @@ 1 3 -7.734099480530231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4808 % Double Excitation Contribution (+/-): 0.0009 % / 0.5183 % ||T1||/||T2|| : 13.8421 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 | | 0.895392 | | 1 1 | 2 2 | 11 | | -0.351475 | | 1 1 | 4 2 | 13 | | 0.215964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.043628 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.014937 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037369 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.031923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3239 % Double Excitation Contribution (+/-): 0.0005 % / 0.6755 % ||T1||/||T2|| : 12.1208 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 | | 0.342195 | | 1 1 | 2 2 | 11 | | 0.851730 | | 1 1 | 3 2 | 12 | | 0.304944 | | 1 1 | 4 2 | 13 | | -0.207404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063741 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024686 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.031490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2037 % Double Excitation Contribution (+/-): 0.0005 % / 0.7958 % ||T1||/||T2|| : 11.1615 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 | | -0.252097 | | 1 1 | 3 2 | 12 | | 0.720252 | | 1 1 | 4 2 | 13 | | 0.615422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.032474 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.031097 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.032717 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.044463 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.021277 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.033444 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.025336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017847 ******************************************************************************* -------------------------- 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 0.1612719545 4.3884331163 2 0.2663612531 7.2480583960 3 0.4336184138 11.7993572596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.841276969235500 @@ 2 2 -7.736187670666983 @@ 2 3 -7.568930509895408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6630 % Double Excitation Contribution : 5.3370 % ||T1||/||T2|| : 4.2115 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 | | 0.916294 | | 2 1 | 2 2 | 6 | | -0.321763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.115843 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.133646 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089645 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.066461 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.052078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2000 % Double Excitation Contribution : 4.8000 % ||T1||/||T2|| : 4.4535 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 | | 0.327964 | | 2 1 | 2 2 | 6 | | 0.916773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.062319 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.104300 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.112813 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.102890 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.065263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9236 % Double Excitation Contribution : 4.0764 % ||T1||/||T2|| : 4.8509 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 | | 0.976357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.065909 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.051798 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.076495 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.092691 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.094892 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040380 ******************************************************************************* -------------------------- 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 0.1483396794 4.0365280102 2 0.2608220407 7.0973287610 3 0.3922058473 10.6724640015 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.854209244322295 @@ 2 2 -7.741726883000169 @@ 2 3 -7.610343076392990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2888 % Double Excitation Contribution (+/-): 0.0009 % / 0.7103 % ||T1||/||T2|| : 11.8152 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 | | 0.898600 | | 2 1 | 2 2 | 6 | | -0.394174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038066 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051572 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032480 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0464 % Double Excitation Contribution (+/-): 0.0010 % / 0.9526 % ||T1||/||T2|| : 10.1915 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 | | 0.413214 | | 2 1 | 2 2 | 6 | | 0.890382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027350 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.036697 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.041337 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.050753 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034976 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2660 % Double Excitation Contribution (+/-): 0.0006 % / 0.7334 % ||T1||/||T2|| : 11.6295 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 | | -0.211492 | | 2 1 | 3 2 | 7 | | -0.969138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021992 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018703 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.040984 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.044282 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.032213 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017134 ******************************************************************************* -------------------------- 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 0.1612719545 4.3884331163 2 0.2663612531 7.2480583960 3 0.4336184138 11.7993572596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.841276969235499 @@ 3 2 -7.736187670666983 @@ 3 3 -7.568930509895408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6630 % Double Excitation Contribution : 5.3370 % ||T1||/||T2|| : 4.2115 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 | | 0.916294 | | 3 1 | 2 2 | 6 | | -0.321763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.115843 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.133646 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089645 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.066461 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.052078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2000 % Double Excitation Contribution : 4.8000 % ||T1||/||T2|| : 4.4535 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 | | 0.327964 | | 3 1 | 2 2 | 6 | | 0.916773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.062319 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.104300 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.112813 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.102890 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.065263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9236 % Double Excitation Contribution : 4.0764 % ||T1||/||T2|| : 4.8509 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 | | 0.976357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.065909 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.051798 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.076495 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.092691 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.094892 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040380 ******************************************************************************* -------------------------- 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 0.1483396794 4.0365280102 2 0.2608220407 7.0973287610 3 0.3922058473 10.6724640015 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.854209244322296 @@ 3 2 -7.741726883000169 @@ 3 3 -7.610343076392990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2888 % Double Excitation Contribution (+/-): 0.0009 % / 0.7103 % ||T1||/||T2|| : 11.8152 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 | | 0.898600 | | 3 1 | 2 2 | 6 | | -0.394174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038066 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051572 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032480 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0464 % Double Excitation Contribution (+/-): 0.0010 % / 0.9526 % ||T1||/||T2|| : 10.1915 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 | | 0.413214 | | 3 1 | 2 2 | 6 | | 0.890382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027350 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.036697 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.041337 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.050753 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034976 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2660 % Double Excitation Contribution (+/-): 0.0006 % / 0.7334 % ||T1||/||T2|| : 11.6295 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 | | -0.211492 | | 3 1 | 3 2 | 7 | | -0.969138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021992 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018703 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.040984 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.044282 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.032213 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017134 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4210886419 11.4584048203 2 0.6533818063 17.7794233679 3 0.7845759532 21.3493977038 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.581460281872735 @@ 4 2 -7.349167117406151 @@ 4 3 -7.217972970562810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3724 % Double Excitation Contribution : 5.6276 % ||T1||/||T2|| : 4.0950 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 | | 0.971454 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.064175 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.049953 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.107892 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.117373 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.109998 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.067061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3436 % Double Excitation Contribution : 99.6564 % ||T1||/||T2|| : 0.0587 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 | | 0.058617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.997995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.011723 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707105 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707109 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4217905540 11.4775048203 2 0.6524839703 17.7549920072 3 0.7845772320 21.3494325026 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580758369767186 @@ 4 2 -7.350064953421714 @@ 4 3 -7.217971691728497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2090 % Double Excitation Contribution (+/-): 0.0005 % / 0.7905 % ||T1||/||T2|| : 11.1993 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 | | 0.996037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.044067 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.052842 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.042676 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.033837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 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 : 21.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0013 % Double Excitation Contribution (+/-): 0.0000 % / 99.9987 % ||T1||/||T2|| : 0.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.003592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999993 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000718 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 : -8.0025489237392069 Iter. 1: Coupled cluster CCSD energy : -8.0082032045690283 Iter. 2: Coupled cluster CCSD energy : -8.0106987813782418 Iter. 3: Coupled cluster CCSD energy : -8.0109447603701724 Iter. 4: Coupled cluster CCSD energy : -8.0110803083358704 Iter. 5: Coupled cluster CCSD energy : -8.0110677229935483 Iter. 6: Coupled cluster CCSD energy : -8.0110710950255246 Iter. 7: Coupled cluster CCSD energy : -8.0110754795438819 Iter. 8: Coupled cluster CCSD energy : -8.0110762742504917 Iter. 9: Coupled cluster CCSD energy : -8.0110761565701285 Iter. 10: Coupled cluster CCSD energy : -8.0110761154417069 Iter. 11: Coupled cluster CCSD energy : -8.0110761164722728 CCSD energy converged to within 0.10D-07 is -8.011076116472 Final 2-norm of the CC vector function: 6.24268539D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0025489237 Total CCSD energy: -8.0110761165 +--------------------------------------------+ ! 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 0.1139297933 3.1001873781 2 0.2307085084 6.2778978632 3 0.2626740125 7.1477234767 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897146323185363 @@ 1 2 -7.780367608050129 @@ 1 3 -7.748402103949728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0994 % Double Excitation Contribution : 10.9006 % ||T1||/||T2|| : 2.8590 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 | | 0.910041 | | 1 1 | 3 2 | 12 | | 0.200488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.142699 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204171 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.153983 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.188785 Printed all double excitations greater than 0.066032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9685 % Double Excitation Contribution : 8.0315 % ||T1||/||T2|| : 3.3839 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 | | 0.928984 | | 1 1 | 3 2 | 12 | | 0.200483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106639 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.181812 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067245 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109360 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.056680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8359 % Double Excitation Contribution : 10.1641 % ||T1||/||T2|| : 2.9730 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 | | -0.230827 | | 1 1 | 3 2 | 12 | | 0.901511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.150654 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.178097 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.148419 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.189564 Printed all double excitations greater than 0.063762 -------------------------- 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 0.0983134920 2.6752462046 2 0.1994864350 5.4283020279 3 0.2617623549 7.1229160108 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.912762624443334 @@ 1 2 -7.811589681456274 @@ 1 3 -7.749313761575433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6290 % Double Excitation Contribution (+/-): 0.0014 % / 1.3696 % ||T1||/||T2|| : 8.4817 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 | | 0.905768 | | 1 1 | 2 2 | 11 | | -0.321034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064804 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062398 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3326 % Double Excitation Contribution (+/-): 0.0006 % / 1.6668 % ||T1||/||T2|| : 7.6794 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 | | 0.273268 | | 1 1 | 2 2 | 11 | | 0.870983 | | 1 1 | 3 2 | 12 | | 0.303057 | | 1 1 | 4 2 | 13 | | -0.208619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091650 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025875 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037820 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027425 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037598 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution (+/-): 0.0010 % / 2.5951 % ||T1||/||T2|| : 6.1253 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 | | -0.258750 | | 1 1 | 3 2 | 12 | | 0.901599 | | 1 1 | 4 2 | 13 | | 0.245017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044012 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064134 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.090321 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074799 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.063457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032225 ******************************************************************************* -------------------------- 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 0.1510263785 4.1096368106 2 0.2564564432 6.9785348083 3 0.4211046180 11.4588395518 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.860049737994187 @@ 2 2 -7.754619673300462 @@ 2 3 -7.589971498515662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5769 % Double Excitation Contribution : 11.4231 % ||T1||/||T2|| : 2.7846 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 | | 0.877229 | | 2 1 | 2 2 | 6 | | -0.334248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143665 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.182930 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148185 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127950 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069811 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188231 Printed all double excitations greater than 0.067596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2095 % Double Excitation Contribution : 10.7905 % ||T1||/||T2|| : 2.8753 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 | | 0.350871 | | 2 1 | 2 2 | 6 | | 0.874215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077212 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143539 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169167 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165755 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188902 Printed all double excitations greater than 0.065698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9521 % Double Excitation Contribution : 11.0479 % ||T1||/||T2|| : 2.8375 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 | | 0.937107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.138784 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176117 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184535 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188629 Printed all double excitations greater than 0.066477 ******************************************************************************* -------------------------- 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 0.1408441164 3.8325633655 2 0.2522637350 6.8644454160 3 0.3848055201 10.4710908546 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870232000057309 @@ 2 2 -7.758812381448126 @@ 2 3 -7.626270596332395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7110 % Double Excitation Contribution (+/-): 0.0014 % / 2.2876 % ||T1||/||T2|| : 6.5336 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 | | 0.890269 | | 2 1 | 2 2 | 6 | | -0.397577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063786 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083130 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065564 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060252 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031821 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4057 % Double Excitation Contribution (+/-): 0.0014 % / 2.5929 % ||T1||/||T2|| : 6.1275 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 | | 0.416524 | | 2 1 | 2 2 | 6 | | 0.882168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032255 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045191 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.066864 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084539 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070548 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7179 % Double Excitation Contribution (+/-): 0.0007 % / 2.2814 % ||T1||/||T2|| : 6.5436 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 | | -0.968225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030811 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072145 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080352 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064331 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030213 ******************************************************************************* -------------------------- 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 0.1510263785 4.1096368106 2 0.2564564432 6.9785348083 3 0.4211046180 11.4588395518 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.860049737994188 @@ 3 2 -7.754619673300464 @@ 3 3 -7.589971498515661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5769 % Double Excitation Contribution : 11.4231 % ||T1||/||T2|| : 2.7846 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 | | 0.877229 | | 3 1 | 2 2 | 6 | | -0.334248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143665 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.182930 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148185 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127950 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069811 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188231 Printed all double excitations greater than 0.067596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2095 % Double Excitation Contribution : 10.7905 % ||T1||/||T2|| : 2.8753 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 | | 0.350871 | | 3 1 | 2 2 | 6 | | 0.874215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077212 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143539 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169167 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165755 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188902 Printed all double excitations greater than 0.065698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9521 % Double Excitation Contribution : 11.0479 % ||T1||/||T2|| : 2.8375 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 | | 0.937107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.138784 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176117 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184535 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188629 Printed all double excitations greater than 0.066477 ******************************************************************************* -------------------------- 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 0.1408441164 3.8325633655 2 0.2522637350 6.8644454160 3 0.3848055201 10.4710908546 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870232000057309 @@ 3 2 -7.758812381448127 @@ 3 3 -7.626270596332396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7110 % Double Excitation Contribution (+/-): 0.0014 % / 2.2876 % ||T1||/||T2|| : 6.5336 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 | | 0.890269 | | 3 1 | 2 2 | 6 | | -0.397577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063786 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083130 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065564 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060252 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031821 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4057 % Double Excitation Contribution (+/-): 0.0014 % / 2.5929 % ||T1||/||T2|| : 6.1275 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 | | 0.416524 | | 3 1 | 2 2 | 6 | | 0.882168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032255 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045191 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.066864 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084539 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070548 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7179 % Double Excitation Contribution (+/-): 0.0007 % / 2.2814 % ||T1||/||T2|| : 6.5436 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 | | -0.968225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030811 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072145 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080352 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064331 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030213 ******************************************************************************* -------------------------- 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 0.4093694393 11.1395090970 2 0.5630924761 15.3225257133 3 0.6549634516 17.8224621250 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.601706677158225 @@ 4 2 -7.447983640358252 @@ 4 3 -7.356112664871604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2257 % Double Excitation Contribution : 11.7743 % ||T1||/||T2|| : 2.7373 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 | | 0.939285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145018 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180530 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162740 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2672 % Double Excitation Contribution : 99.7328 % ||T1||/||T2|| : 0.0518 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 | | -0.051690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670303 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392650 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266518 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392650 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.010338 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8225 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 | -0.634716 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.291451 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634716 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.291451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 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 0.4097032300 11.1485920035 2 0.5518329380 15.0161380953 3 0.6598304486 17.9548998512 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.601372886476650 @@ 4 2 -7.459243178484813 @@ 4 3 -7.351245667840026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2446 % Double Excitation Contribution (+/-): 0.0007 % / 2.7547 % ||T1||/||T2|| : 5.9408 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 | | 0.986127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077013 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095247 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.084953 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0022 % / 99.9978 % ||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 | 0.679237 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.397897 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283055 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.397897 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1027 % Double Excitation Contribution (+/-): 0.0011 % / 99.8962 % ||T1||/||T2|| : 0.0321 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 | | -0.032049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.632746 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.289098 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.632759 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.289079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.006410 Printed all double excitations greater than 0.199897 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 : -8.0110761164722728 Iter. 1: Coupled cluster CC3 energy : -8.0110866406299071 Iter. 2: Coupled cluster CC3 energy : -8.0110887593624973 Iter. 3: Coupled cluster CC3 energy : -8.0110899143837173 Iter. 4: Coupled cluster CC3 energy : -8.0110905511868751 Iter. 5: Coupled cluster CC3 energy : -8.0110906533833290 Iter. 6: Coupled cluster CC3 energy : -8.0110906136810200 Iter. 7: Coupled cluster CC3 energy : -8.0110906079216875 CC3 energy converged to within 0.10D-07 is -8.011090607922 Final 2-norm of the CC vector function: 5.12193918D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0110761165 Total CC3 energy: -8.0110906079 +--------------------------------------------+ ! 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= 0.262674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1138358535 3.0976311470 2 0.2306888693 6.2773634559 3 0.2626228120 7.1463302405 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897254754401616 @@ 1 2 -7.780401738604879 @@ 1 3 -7.748467795888290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0597 % Double Excitation Contribution : 10.9403 % ||T1||/||T2|| : 2.8532 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 | | 0.909766 | | 1 1 | 3 2 | 12 | | 0.200601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.188743 Printed all double excitations greater than 0.066152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9539 % Double Excitation Contribution : 8.0461 % ||T1||/||T2|| : 3.3806 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 | | 0.928937 | | 1 1 | 3 2 | 12 | | 0.200178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106827 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.182027 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067156 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109480 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.191785 Printed all double excitations greater than 0.056731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8067 % Double Excitation Contribution : 10.1933 % ||T1||/||T2|| : 2.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.231051 | | 1 1 | 3 2 | 12 | | 0.901432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.150979 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.178416 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.148629 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.189533 Printed all double excitations greater than 0.063854 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113836 3.097631 2 0.230689 6.277363 3 0.262623 7.146330 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 -7.748467795096190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0597 % Double Excitation Contribution : 10.9403 % ||T1||/||T2|| : 2.8532 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 | | 0.909766 | | 1 1 | 3 2 | 12 | | 0.200601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.188743 Printed all double excitations greater than 0.066152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9539 % Double Excitation Contribution : 8.0461 % ||T1||/||T2|| : 3.3806 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 | | 0.928937 | | 1 1 | 3 2 | 12 | | 0.200178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106827 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.182027 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067156 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109480 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.191785 Printed all double excitations greater than 0.056731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8067 % Double Excitation Contribution : 10.1933 % ||T1||/||T2|| : 2.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.231051 | | 1 1 | 3 2 | 12 | | 0.901432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.150979 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.178416 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.148629 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.189533 Printed all double excitations greater than 0.063854 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113837 3.097650 2 0.230689 6.277366 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 -7.780401658834588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0597 % Double Excitation Contribution : 10.9403 % ||T1||/||T2|| : 2.8532 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 | | 0.909766 | | 1 1 | 3 2 | 12 | | 0.200601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.188743 Printed all double excitations greater than 0.066152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9539 % Double Excitation Contribution : 8.0461 % ||T1||/||T2|| : 3.3806 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 | | 0.928937 | | 1 1 | 3 2 | 12 | | 0.200178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106828 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.182027 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067156 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109480 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.191785 Printed all double excitations greater than 0.056731 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113839 3.097714 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 -7.897251696327775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0597 % Double Excitation Contribution : 10.9403 % ||T1||/||T2|| : 2.8532 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 | | 0.909766 | | 1 1 | 3 2 | 12 | | 0.200601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.188743 Printed all double excitations greater than 0.066152 -------------------------- 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= 0.261762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0983054308 2.6750268477 2 0.1994807939 5.4281485261 3 0.2617268516 7.1219499174 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.912785177112929 @@ 1 2 -7.811609813992176 @@ 1 3 -7.749363756304747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.0015 % / 1.3738 % ||T1||/||T2|| : 8.4685 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 | | 0.905806 | | 1 1 | 2 2 | 11 | | -0.320907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3288 % Double Excitation Contribution (+/-): 0.0006 % / 1.6706 % ||T1||/||T2|| : 7.6705 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 | | 0.273070 | | 1 1 | 2 2 | 11 | | 0.870938 | | 1 1 | 3 2 | 12 | | 0.303143 | | 1 1 | 4 2 | 13 | | -0.208833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091789 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025925 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037880 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027422 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037590 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3913 % Double Excitation Contribution (+/-): 0.0011 % / 2.6076 % ||T1||/||T2|| : 6.1101 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 | | -0.258687 | | 1 1 | 3 2 | 12 | | 0.902646 | | 1 1 | 4 2 | 13 | | 0.239921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044180 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064429 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.090619 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074998 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.063581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032303 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= 0.261727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098305 2.675027 2 0.199481 5.428149 3 0.261727 7.121950 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 -7.749363756373700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.0015 % / 1.3738 % ||T1||/||T2|| : 8.4685 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 | | 0.905806 | | 1 1 | 2 2 | 11 | | -0.320907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3288 % Double Excitation Contribution (+/-): 0.0006 % / 1.6706 % ||T1||/||T2|| : 7.6705 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 | | 0.273070 | | 1 1 | 2 2 | 11 | | 0.870938 | | 1 1 | 3 2 | 12 | | 0.303143 | | 1 1 | 4 2 | 13 | | -0.208833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091789 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025925 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037880 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027422 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037590 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3913 % Double Excitation Contribution (+/-): 0.0011 % / 2.6076 % ||T1||/||T2|| : 6.1101 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 | | -0.258687 | | 1 1 | 3 2 | 12 | | 0.902646 | | 1 1 | 4 2 | 13 | | 0.239921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044180 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064429 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.090619 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074998 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.063581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032303 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= 0.199481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098305 2.675022 2 0.199481 5.428145 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 -7.811609938661204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.0015 % / 1.3738 % ||T1||/||T2|| : 8.4685 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 | | 0.905805 | | 1 1 | 2 2 | 11 | | -0.320907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3288 % Double Excitation Contribution (+/-): 0.0006 % / 1.6706 % ||T1||/||T2|| : 7.6705 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 | | 0.273069 | | 1 1 | 2 2 | 11 | | 0.870939 | | 1 1 | 3 2 | 12 | | 0.303143 | | 1 1 | 4 2 | 13 | | -0.208834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091789 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025925 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037880 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027422 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037590 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025855 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098305 2.675014 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 -7.912785665083681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.0015 % / 1.3738 % ||T1||/||T2|| : 8.4685 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 | | 0.905805 | | 1 1 | 2 2 | 11 | | -0.320907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 ******************************************************************************* -------------------------- 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= 0.421105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1509657130 4.1079860189 2 0.2563819666 6.9765081985 3 0.4210700124 11.4578978864 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.860124894923124 @@ 2 2 -7.754708641290851 @@ 2 3 -7.590020595532682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876934 | | 2 1 | 2 2 | 6 | | -0.334557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1839 % Double Excitation Contribution : 10.8161 % ||T1||/||T2|| : 2.8715 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 | | 0.351245 | | 2 1 | 2 2 | 6 | | 0.873922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9292 % Double Excitation Contribution : 11.0708 % ||T1||/||T2|| : 2.8342 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188605 Printed all double excitations greater than 0.066546 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= 0.421070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150966 4.107986 2 0.256382 6.976508 3 0.421070 11.457898 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 -7.590020595146833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876934 | | 2 1 | 2 2 | 6 | | -0.334557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1839 % Double Excitation Contribution : 10.8161 % ||T1||/||T2|| : 2.8715 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 | | 0.351245 | | 2 1 | 2 2 | 6 | | 0.873922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9292 % Double Excitation Contribution : 11.0708 % ||T1||/||T2|| : 2.8342 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188605 Printed all double excitations greater than 0.066546 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= 0.256382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150969 4.108064 2 0.256385 6.976593 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 -7.754705530048272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876940 | | 2 1 | 2 2 | 6 | | -0.334543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1839 % Double Excitation Contribution : 10.8161 % ||T1||/||T2|| : 2.8715 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 | | 0.351231 | | 2 1 | 2 2 | 6 | | 0.873927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077365 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143818 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169382 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165888 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065776 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150970 4.108111 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 -7.860120283970690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876940 | | 2 1 | 2 2 | 6 | | -0.334543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067687 ******************************************************************************* -------------------------- 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= 0.384806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408104739 3.8316479066 2 0.2522142130 6.8630978533 3 0.3847711516 10.4701556399 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870280134003563 @@ 2 2 -7.758876394915786 @@ 2 3 -7.626319456291109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0014 % / 2.2930 % ||T1||/||T2|| : 6.5256 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 | | 0.890128 | | 2 1 | 2 2 | 6 | | -0.397831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3988 % Double Excitation Contribution (+/-): 0.0015 % / 2.5998 % ||T1||/||T2|| : 6.1191 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 | | 0.416750 | | 2 1 | 2 2 | 6 | | 0.882043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7105 % Double Excitation Contribution (+/-): 0.0007 % / 2.2888 % ||T1||/||T2|| : 6.5328 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 | | -0.968231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030262 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= 0.384771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140810 3.831648 2 0.252214 6.863098 3 0.384771 10.470156 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 -7.626319456314255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0014 % / 2.2930 % ||T1||/||T2|| : 6.5256 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 | | 0.890128 | | 2 1 | 2 2 | 6 | | -0.397831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3988 % Double Excitation Contribution (+/-): 0.0015 % / 2.5998 % ||T1||/||T2|| : 6.1191 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 | | 0.416750 | | 2 1 | 2 2 | 6 | | 0.882043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7105 % Double Excitation Contribution (+/-): 0.0007 % / 2.2888 % ||T1||/||T2|| : 6.5328 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 | | -0.968231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030262 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= 0.252214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140811 3.831650 2 0.252215 6.863106 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 -7.758876094873956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0014 % / 2.2930 % ||T1||/||T2|| : 6.5256 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 | | 0.890130 | | 2 1 | 2 2 | 6 | | -0.397825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083221 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065622 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031904 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3988 % Double Excitation Contribution (+/-): 0.0015 % / 2.5998 % ||T1||/||T2|| : 6.1191 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 | | 0.416744 | | 2 1 | 2 2 | 6 | | 0.882046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032358 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045289 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084637 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140808 3.831580 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 -7.870282643764195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7050 % Double Excitation Contribution (+/-): 0.0014 % / 2.2936 % ||T1||/||T2|| : 6.5247 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 | | 0.890128 | | 2 1 | 2 2 | 6 | | -0.397824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063919 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083227 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065638 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060260 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030299 ******************************************************************************* -------------------------- 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= 0.421105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1509657130 4.1079860189 2 0.2563819666 6.9765081985 3 0.4210700124 11.4578978864 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.860124894923125 @@ 3 2 -7.754708641290851 @@ 3 3 -7.590020595532682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876934 | | 3 1 | 2 2 | 6 | | -0.334557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1839 % Double Excitation Contribution : 10.8161 % ||T1||/||T2|| : 2.8715 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 | | 0.351245 | | 3 1 | 2 2 | 6 | | 0.873922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9292 % Double Excitation Contribution : 11.0708 % ||T1||/||T2|| : 2.8342 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188605 Printed all double excitations greater than 0.066546 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= 0.421070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150966 4.107986 2 0.256382 6.976508 3 0.421070 11.457898 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 -7.590020595146833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876934 | | 3 1 | 2 2 | 6 | | -0.334557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1839 % Double Excitation Contribution : 10.8161 % ||T1||/||T2|| : 2.8715 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 | | 0.351245 | | 3 1 | 2 2 | 6 | | 0.873922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9292 % Double Excitation Contribution : 11.0708 % ||T1||/||T2|| : 2.8342 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 | | 0.937000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.188605 Printed all double excitations greater than 0.066546 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= 0.256382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150969 4.108064 2 0.256385 6.976593 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 -7.754705530048273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876940 | | 3 1 | 2 2 | 6 | | -0.334543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1839 % Double Excitation Contribution : 10.8161 % ||T1||/||T2|| : 2.8715 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 | | 0.351231 | | 3 1 | 2 2 | 6 | | 0.873927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077365 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143818 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169382 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165888 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065776 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150970 4.108111 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 -7.860120283970690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 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 | | 0.876940 | | 3 1 | 2 2 | 6 | | -0.334543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067687 ******************************************************************************* -------------------------- 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= 0.384806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408104739 3.8316479066 2 0.2522142130 6.8630978533 3 0.3847711516 10.4701556399 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870280134003561 @@ 3 2 -7.758876394915787 @@ 3 3 -7.626319456291109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0014 % / 2.2930 % ||T1||/||T2|| : 6.5256 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 | | 0.890128 | | 3 1 | 2 2 | 6 | | -0.397831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3988 % Double Excitation Contribution (+/-): 0.0015 % / 2.5998 % ||T1||/||T2|| : 6.1191 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 | | 0.416750 | | 3 1 | 2 2 | 6 | | 0.882043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7105 % Double Excitation Contribution (+/-): 0.0007 % / 2.2888 % ||T1||/||T2|| : 6.5328 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 | | -0.968231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030262 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= 0.384771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140810 3.831648 2 0.252214 6.863098 3 0.384771 10.470156 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 -7.626319456314255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0014 % / 2.2930 % ||T1||/||T2|| : 6.5256 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 | | 0.890128 | | 3 1 | 2 2 | 6 | | -0.397831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3988 % Double Excitation Contribution (+/-): 0.0015 % / 2.5998 % ||T1||/||T2|| : 6.1191 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 | | 0.416750 | | 3 1 | 2 2 | 6 | | 0.882043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7105 % Double Excitation Contribution (+/-): 0.0007 % / 2.2888 % ||T1||/||T2|| : 6.5328 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 | | -0.968231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030262 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= 0.252214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140811 3.831650 2 0.252215 6.863106 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 -7.758876094873957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.0014 % / 2.2930 % ||T1||/||T2|| : 6.5256 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 | | 0.890130 | | 3 1 | 2 2 | 6 | | -0.397825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083221 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065622 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031904 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3988 % Double Excitation Contribution (+/-): 0.0015 % / 2.5998 % ||T1||/||T2|| : 6.1191 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 | | 0.416744 | | 3 1 | 2 2 | 6 | | 0.882046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032358 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045289 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084637 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140808 3.831580 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 -7.870282643764195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7050 % Double Excitation Contribution (+/-): 0.0014 % / 2.2936 % ||T1||/||T2|| : 6.5247 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 | | 0.890128 | | 3 1 | 2 2 | 6 | | -0.397824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063919 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083227 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065638 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060260 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030299 ******************************************************************************* -------------------------- 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= 0.654963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4093213548 11.1382006503 2 0.5623706869 15.3028848301 3 0.6542489915 17.8030206756 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.601769253141156 @@ 4 2 -7.448719921004773 @@ 4 3 -7.356841616463191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1969 % Double Excitation Contribution : 11.8031 % ||T1||/||T2|| : 2.7336 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 | | 0.939131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145263 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180710 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162852 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.187826 Printed all double excitations greater than 0.068711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2700 % Double Excitation Contribution : 99.7300 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.051964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670585 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392894 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265886 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392894 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.010393 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8030 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 | -0.635120 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.290682 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.635120 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.290682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409321 11.138201 2 0.562371 15.302889 3 0.654249 17.803025 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 -7.356841460050376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1969 % Double Excitation Contribution : 11.8031 % ||T1||/||T2|| : 2.7336 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 | | 0.939131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145263 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180710 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162852 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.187826 Printed all double excitations greater than 0.068711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2700 % Double Excitation Contribution : 99.7300 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.051964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670585 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392894 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265886 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392894 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.010393 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8030 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 | -0.635120 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.290682 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.635120 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.290682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409323 11.138240 2 0.562391 15.303434 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.448699723025179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1969 % Double Excitation Contribution : 11.8031 % ||T1||/||T2|| : 2.7336 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 | | 0.939132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145265 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180711 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162854 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.187826 Printed all double excitations greater than 0.068711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2699 % Double Excitation Contribution : 99.7301 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.051952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670582 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392890 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265897 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392890 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.010391 Printed all double excitations greater than 0.199730 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409325 11.138301 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 -7.601765555082409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1969 % Double Excitation Contribution : 11.8031 % ||T1||/||T2|| : 2.7336 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 | | 0.939132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145265 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180711 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162854 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.187826 Printed all double excitations greater than 0.068711 ******************************************************************************* -------------------------- 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= 0.659830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4096761329 11.1478546532 2 0.5510571897 14.9950289117 3 0.6591243007 17.9356845885 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.601414475051868 @@ 4 2 -7.460033418182399 @@ 4 3 -7.351966307222003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2378 % Double Excitation Contribution (+/-): 0.0007 % / 2.7615 % ||T1||/||T2|| : 5.9332 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 | | 0.986092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0021 % / 99.9979 % ||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 | 0.679381 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.398249 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282351 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.398249 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1027 % Double Excitation Contribution (+/-): 0.0011 % / 99.8963 % ||T1||/||T2|| : 0.0321 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 | | -0.032040 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.633165 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288306 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.633167 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.006408 Printed all double excitations greater than 0.199897 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= 0.659124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409676 11.147855 2 0.551057 14.995034 3 0.659124 17.935689 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 -7.351966154590585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2378 % Double Excitation Contribution (+/-): 0.0007 % / 2.7615 % ||T1||/||T2|| : 5.9332 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 | | 0.986092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0021 % / 99.9979 % ||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 | 0.679381 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.398249 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282351 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.398249 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1027 % Double Excitation Contribution (+/-): 0.0011 % / 99.8963 % ||T1||/||T2|| : 0.0321 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 | | -0.032040 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.633165 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288306 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.633167 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.006408 Printed all double excitations greater than 0.199897 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= 0.551057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409676 11.147849 2 0.551083 14.995726 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.460007789496211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2378 % Double Excitation Contribution (+/-): 0.0007 % / 2.7615 % ||T1||/||T2|| : 5.9332 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 | | 0.986092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0021 % / 99.9979 % ||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 | 0.679381 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.398249 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282351 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.398249 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 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= 0.409676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409676 11.147843 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 -7.601414903849732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2378 % Double Excitation Contribution (+/-): 0.0007 % / 2.7615 % ||T1||/||T2|| : 5.9332 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 | | 0.986092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033240 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9786851358 Total MP2 energy: -8.0023313906 Total CC2 energy: -8.0025489237 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1240018 | 3.37426 | 27215.244 | 95.36 | | ^1A1 | 2 | 0.2405742 | 6.54636 | 52799.938 | 97.17 | | ^1A1 | 3 | 0.2704453 | 7.35919 | 59355.877 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1011293 | 2.75187 | 22195.318 | 99.48 | | ^3A1 | 2 | 0.2021157 | 5.49985 | 44359.258 | 99.32 | | ^3A1 | 3 | 0.2684494 | 7.30488 | 58917.842 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1612720 | 4.38843 | 35395.102 | 94.66 | | ^1B1 | 2 | 0.2663613 | 7.24806 | 58459.537 | 95.20 | | ^1B1 | 3 | 0.4336184 | 11.79936 | 95168.241 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1483397 | 4.03653 | 32556.796 | 99.29 | | ^3B1 | 2 | 0.2608220 | 7.09733 | 57243.821 | 99.05 | | ^3B1 | 3 | 0.3922058 | 10.67246 | 86079.233 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1612720 | 4.38843 | 35395.102 | 94.66 | | ^1B2 | 2 | 0.2663613 | 7.24806 | 58459.537 | 95.20 | | ^1B2 | 3 | 0.4336184 | 11.79936 | 95168.241 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1483397 | 4.03653 | 32556.796 | 99.29 | | ^3B2 | 2 | 0.2608220 | 7.09733 | 57243.821 | 99.05 | | ^3B2 | 3 | 0.3922058 | 10.67246 | 86079.233 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4210886 | 11.45840 | 92418.274 | 94.37 | | ^1A2 | 2 | 0.6533818 | 17.77942 | 143400.730 | 0.34 | | ^1A2 | 3 | 0.7845760 | 21.34940 | 172194.517 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4217906 | 11.47750 | 92572.325 | 99.21 | | ^3A2 | 2 | 0.6524840 | 17.75499 | 143203.678 | 0.00 | | ^3A2 | 3 | 0.7845772 | 21.34943 | 172194.797 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8785471477 2 ^1A1 -7.7619747007 3 ^1A1 -7.7321036455 1 ^3A1 -7.9014196122 2 ^3A1 -7.8004332723 3 ^3A1 -7.7340994805 1 ^1B1 -7.8412769692 2 ^1B1 -7.7361876707 3 ^1B1 -7.5689305099 1 ^3B1 -7.8542092443 2 ^3B1 -7.7417268830 3 ^3B1 -7.6103430764 1 ^1B2 -7.8412769692 2 ^1B2 -7.7361876707 3 ^1B2 -7.5689305099 1 ^3B2 -7.8542092443 2 ^3B2 -7.7417268830 3 ^3B2 -7.6103430764 1 ^1A2 -7.5814602819 2 ^1A2 -7.3491671174 3 ^1A2 -7.2179729706 1 ^3A2 -7.5807583698 2 ^3A2 -7.3500649534 3 ^3A2 -7.2179716917 Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0025489237 Total CCSD energy: -8.0110761165 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1139298 | 3.10019 | 25004.699 | 89.10 | | ^1A1 | 2 | 0.2307085 | 6.27790 | 50634.664 | 91.97 | | ^1A1 | 3 | 0.2626740 | 7.14772 | 57650.282 | 89.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0983135 | 2.67525 | 21577.317 | 98.63 | | ^3A1 | 2 | 0.1994864 | 5.42830 | 43782.211 | 98.33 | | ^3A1 | 3 | 0.2617624 | 7.12292 | 57450.196 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1510264 | 4.10964 | 33146.458 | 88.58 | | ^1B1 | 2 | 0.2564564 | 6.97853 | 56285.683 | 89.21 | | ^1B1 | 3 | 0.4211046 | 11.45884 | 92421.780 | 88.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1408441 | 3.83256 | 30911.710 | 97.71 | | ^3B1 | 2 | 0.2522637 | 6.86445 | 55365.490 | 97.41 | | ^3B1 | 3 | 0.3848055 | 10.47109 | 84455.049 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1510264 | 4.10964 | 33146.458 | 88.58 | | ^1B2 | 2 | 0.2564564 | 6.97853 | 56285.683 | 89.21 | | ^1B2 | 3 | 0.4211046 | 11.45884 | 92421.780 | 88.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1408441 | 3.83256 | 30911.710 | 97.71 | | ^3B2 | 2 | 0.2522637 | 6.86445 | 55365.490 | 97.41 | | ^3B2 | 3 | 0.3848055 | 10.47109 | 84455.049 | 97.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4093694 | 11.13951 | 89846.206 | 88.23 | | ^1A2 | 2 | 0.5630925 | 15.32253 | 123584.512 | 0.27 | | ^1A2 | 3 | 0.6549635 | 17.82246 | 143747.861 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4097032 | 11.14859 | 89919.465 | 97.24 | | ^3A2 | 2 | 0.5518329 | 15.01614 | 121113.330 | 0.00 | | ^3A2 | 3 | 0.6598304 | 17.95490 | 144816.043 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8971463232 2 ^1A1 -7.7803676081 3 ^1A1 -7.7484021039 1 ^3A1 -7.9127626244 2 ^3A1 -7.8115896815 3 ^3A1 -7.7493137616 1 ^1B1 -7.8600497380 2 ^1B1 -7.7546196733 3 ^1B1 -7.5899714985 1 ^3B1 -7.8702320001 2 ^3B1 -7.7588123814 3 ^3B1 -7.6262705963 1 ^1B2 -7.8600497380 2 ^1B2 -7.7546196733 3 ^1B2 -7.5899714985 1 ^3B2 -7.8702320001 2 ^3B2 -7.7588123814 3 ^3B2 -7.6262705963 1 ^1A2 -7.6017066772 2 ^1A2 -7.4479836404 3 ^1A2 -7.3561126649 1 ^3A2 -7.6013728865 2 ^3A2 -7.4592431785 3 ^3A2 -7.3512456678 Total SCF energy: -7.9786851358 Total RSTAR energy: -8.0110761165 Total CC3 energy: -8.0110906079 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1138389 | 3.09771 | 24984.753 | 89.06 | | ^1A1 | 2 | 0.2306889 | 6.27737 | 50630.372 | 91.95 | | ^1A1 | 3 | 0.2626228 | 7.14633 | 57639.045 | 89.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0983049 | 2.67501 | 21575.441 | 98.62 | | ^3A1 | 2 | 0.1994807 | 5.42815 | 43780.946 | 98.33 | | ^3A1 | 3 | 0.2617269 | 7.12195 | 57442.404 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1509703 | 4.10811 | 33134.156 | 88.55 | | ^1B1 | 2 | 0.2563851 | 6.97659 | 56270.020 | 89.18 | | ^1B1 | 3 | 0.4210700 | 11.45790 | 92414.185 | 88.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1408080 | 3.83158 | 30903.776 | 97.70 | | ^3B1 | 2 | 0.2522145 | 6.86311 | 55354.687 | 97.40 | | ^3B1 | 3 | 0.3847712 | 10.47016 | 84447.506 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1509703 | 4.10811 | 33134.156 | 88.55 | | ^1B2 | 2 | 0.2563851 | 6.97659 | 56270.020 | 89.18 | | ^1B2 | 3 | 0.4210700 | 11.45790 | 92414.185 | 88.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1408080 | 3.83158 | 30903.776 | 97.70 | | ^3B2 | 2 | 0.2522145 | 6.86311 | 55354.687 | 97.40 | | ^3B2 | 3 | 0.3847712 | 10.47016 | 84447.506 | 97.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4093251 | 11.13830 | 89836.464 | 88.20 | | ^1A2 | 2 | 0.5623909 | 15.30343 | 123430.531 | 0.27 | | ^1A2 | 3 | 0.6542491 | 17.80302 | 143591.089 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4096757 | 11.14784 | 89913.423 | 97.24 | | ^3A2 | 2 | 0.5510828 | 14.99573 | 120948.697 | 0.00 | | ^3A2 | 3 | 0.6591245 | 17.93569 | 144661.095 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8972516963 2 ^1A1 -7.7804016588 3 ^1A1 -7.7484677951 1 ^3A1 -7.9127856651 2 ^3A1 -7.8116099387 3 ^3A1 -7.7493637564 1 ^1B1 -7.8601202840 2 ^1B1 -7.7547055300 3 ^1B1 -7.5900205951 1 ^3B1 -7.8702826438 2 ^3B1 -7.7588760949 3 ^3B1 -7.6263194563 1 ^1B2 -7.8601202840 2 ^1B2 -7.7547055300 3 ^1B2 -7.5900205951 1 ^3B2 -7.8702826438 2 ^3B2 -7.7588760949 3 ^3B2 -7.6263194563 1 ^1A2 -7.6017655551 2 ^1A2 -7.4486997230 3 ^1A2 -7.3568414601 1 ^3A2 -7.6014149038 2 ^3A2 -7.4600077895 3 ^3A2 -7.3519661546 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 173.136 25.726 Date and time (Linux) : Wed Oct 9 17:21:19 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 25.77 seconds Date and time (Linux) : Wed Oct 9 17:21:19 2019 Host name : nazare079.cluster