************************************************************************ *************** 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) : Sat Jan 18 07:40:53 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 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-pVQZ 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 3.200 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 -0.40193274 Isotope 1 1 : 0.00000000 0.00000000 2.79806726 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 -0.4019327428 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.526943 0.000000 1.000000 0.000000 IC 2.526943 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 199996.17 MHz ( 6.671154 cm-1) @ Nuclear repulsion energy : 0.937500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 1.59226903 4.04714392 13.49981901 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.27 seconds Total CPU time used in HERMIT: 1.42 seconds Total wall time used in HERMIT: 0.36 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 -2.481805 -0.578702 -0.170973 -0.072521 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) : Sat Jan 18 07:40:53 2020 Host name : nazare094.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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** 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 ) CPU time used in FORMSUP is 0.78 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -7.93314183065 7.58D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.964952 @ MULPOP Li 0.66; H -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98243540751 1.59D-01 -4.93D-02 2 0 0 0 Virial theorem: -V/T = 1.997456 @ MULPOP Li 0.44; H -0.44; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98624609607 2.46D-02 -3.81D-03 2 0 0 0 Virial theorem: -V/T = 2.003475 @ MULPOP Li 0.34; H -0.34; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98638663299 3.80D-03 -1.41D-04 2 0 0 0 Virial theorem: -V/T = 2.003995 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 5 -7.98639260257 9.36D-04 -5.97D-06 2 0 0 0 Virial theorem: -V/T = 2.003932 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 6 -7.98639313455 2.11D-04 -5.32D-07 2 0 0 0 Virial theorem: -V/T = 2.003911 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 7 -7.98639316137 3.83D-05 -2.68D-08 2 0 0 0 Virial theorem: -V/T = 2.003907 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 8 -7.98639316216 2.77D-06 -7.90D-10 2 0 0 0 Virial theorem: -V/T = 2.003907 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 9 -7.98639316216 2.67D-07 -2.54D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986393162162 2.67D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.45418283 -0.29629622 -0.00626056 0.05154533 0.05788033 0.14034058 0.16609247 0.17489053 0.22738254 0.32228106 0.39319922 0.40830752 0.45388377 0.50475824 0.55427653 0.65317075 0.73539965 0.81260654 0.96068867 0.98882314 1.23568971 1.23650169 2 B1 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800 0.48527552 0.49251368 0.65171847 0.94131955 0.99889449 1.23935352 1.29556856 1.33966832 1.44953165 1.48855925 1.97046326 2.30957980 3.10139123 4.30115682 4.88356375 3 B2 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800 0.48527552 0.49251368 0.65171847 0.94131955 0.99889449 1.23935352 1.29556856 1.33966832 1.44953165 1.48855925 1.97046326 2.30957980 3.10139123 4.30115682 4.88356375 4 A2 0.16609247 0.45388377 0.50475824 0.98882314 1.23568971 1.23722017 1.35248758 1.96497982 2.53807730 6.33086010 8.50331450 E(LUMO) : -0.00626056 au (symmetry 1) - E(HOMO) : -0.29629622 au (symmetry 1) ------------------------------------------ gap : 0.29003565 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.171 0.294 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986393162162 @ Nuclear repulsion: 0.937500000000 @ Electronic energy: -8.923893162162 @ Final gradient norm: 0.000000267163 Date and time (Linux) : Sat Jan 18 07:40:54 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 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 1.0024 -0.0054 -0.0074 0.0566 0.0071 0.0365 -0.0000 2 Li :s 0.0090 0.1703 -0.1047 -0.0284 0.0556 0.0504 -0.0000 3 Li :s 0.0250 0.0406 -8.2715 36.0956 2.4912 23.6189 -0.0000 4 Li :s -0.0060 0.3982 14.5687 -64.3471 -4.6114 -40.9662 0.0000 5 Li :s 0.0004 0.0318 -2.2003 6.7004 0.8163 3.0240 -0.0000 6 Li :pz -0.0211 0.0581 0.0326 0.0286 -0.0338 -0.0158 -0.0000 7 Li :pz 0.0388 0.1271 0.0992 0.0164 0.1291 0.2052 -0.0000 8 Li :pz 0.0028 0.0675 0.0489 0.5430 -1.5412 -0.9922 0.0000 9 Li :pz -0.0007 0.0096 0.4778 -0.1913 1.5816 0.5917 -0.0000 10 Li :dxx -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 -0.3992 11 Li :dyy -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 0.3992 12 Li :dzz -0.0013 0.0087 -0.0032 -0.0891 -0.1036 0.2934 -0.0000 13 Li :dxx -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 1.7897 14 Li :dyy -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 -1.7897 15 Li :dzz -0.0069 -0.0040 0.0027 0.4336 0.4354 -1.3223 0.0000 16 Li :dxx 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 -0.8994 17 Li :dyy 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 0.8994 18 Li :dzz 0.0004 -0.0202 -1.6593 6.9841 0.2458 5.5381 -0.0000 19 Li :fxxz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 -0.0141 20 Li :fyyz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 0.0141 21 Li :fzzz -0.0031 0.0032 -0.0012 0.0057 -0.0187 -0.0163 0.0000 22 Li :fxxz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 0.0437 23 Li :fyyz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 -0.0437 24 Li :fzzz -0.0035 -0.0009 0.0038 -0.0084 0.0356 0.0410 -0.0000 25 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 -0.1364 26 Li :g500 0.0006 -0.0001 0.0128 -0.0182 0.0299 -0.1190 0.0000 27 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 -0.1361 28 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 0.1364 29 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 0.1361 30 Li :g500 0.0003 0.0014 -0.0041 -0.0182 -0.0333 0.1090 -0.0000 31 H :s 0.0052 0.7576 0.1226 0.0231 -0.1512 0.1886 0.0000 32 H :s -0.0006 -0.0312 -0.0006 -0.0057 0.0259 -0.0437 0.0000 33 H :s 0.0021 -0.1116 -0.0263 0.0191 -0.0840 0.1219 -0.0000 34 H :s -0.0005 0.0474 0.0793 -0.0564 0.4193 -0.3535 0.0000 35 H :pz 0.0012 0.0001 0.0052 -0.0041 0.0142 -0.0292 -0.0000 36 H :pz -0.0049 -0.0074 -0.0195 0.0166 -0.0505 0.1110 0.0000 37 H :pz -0.0015 -0.0017 0.0037 0.0023 -0.0054 -0.0528 -0.0000 44 H :fxxz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 -0.0002 45 H :fyyz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 0.0002 46 H :fzzz 0.0004 0.0003 0.0020 -0.0017 0.0055 -0.0117 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0884 -0.0237 -0.0305 -0.0103 0.0166 2 Li :s 0.3467 -0.0120 -0.0453 0.1389 0.2857 3 Li :s 62.3761 -5.8651 -24.0703 -47.9767 -51.0369 4 Li :s -106.8547 13.6266 36.8901 85.6576 87.8962 5 Li :s 7.0437 -1.0598 -1.8132 -4.2233 -4.2021 6 Li :pz -0.0236 -0.0440 -0.0934 -0.0147 0.0067 7 Li :pz -0.3673 -0.2933 -2.1067 0.7789 -0.0973 8 Li :pz 0.7627 4.5674 -1.1986 1.1565 -1.1461 9 Li :pz -0.2939 -1.1497 -0.1835 -0.0841 0.2423 10 Li :dxx -0.0212 -0.1557 0.0846 0.1584 -0.4614 11 Li :dyy -0.0212 -0.1557 0.0846 0.1584 -0.4614 12 Li :dzz -0.1752 0.3693 -0.3074 -0.6858 0.3912 13 Li :dxx 0.1653 0.7095 -0.4187 -0.8665 2.0627 14 Li :dyy 0.1653 0.7095 -0.4187 -0.8665 2.0627 15 Li :dzz 0.9053 -1.5271 1.3286 3.3308 -2.0707 16 Li :dxx 12.4905 -1.8096 -4.3959 -10.3461 -11.3585 17 Li :dyy 12.4905 -1.8096 -4.3959 -10.3461 -11.3585 18 Li :dzz 12.1558 0.2416 -6.3840 -10.5802 -10.7149 19 Li :fxxz 0.0171 0.0467 0.0556 -0.0234 -0.0246 20 Li :fyyz 0.0171 0.0467 0.0556 -0.0234 -0.0246 21 Li :fzzz 0.0183 0.0419 0.0495 -0.0082 -0.0291 22 Li :fxxz -0.0589 -0.1377 -0.1276 0.0028 0.0818 23 Li :fyyz -0.0589 -0.1377 -0.1276 0.0028 0.0818 24 Li :fzzz -0.0389 -0.0450 -0.2265 0.0524 0.0661 25 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670 26 Li :g500 0.0240 -0.1106 0.0468 0.1005 -0.3341 27 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286 28 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670 29 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286 30 Li :g500 -0.0422 0.1219 -0.1179 -0.2510 0.1362 31 H :s -0.0370 -0.3988 0.3075 0.1253 -0.1428 32 H :s -0.0029 -0.1141 0.1085 0.0035 0.0200 33 H :s 0.0198 0.8502 -0.8257 0.2887 -0.2958 34 H :s -0.1879 -4.9118 6.4116 -3.4387 1.6242 35 H :pz -0.0081 0.0483 -0.1512 0.1955 -0.0792 36 H :pz 0.0261 -0.1762 0.5812 -0.7414 0.2877 37 H :pz 0.0061 0.2487 -0.3913 0.4403 -0.2227 41 H :dxx -0.0016 -0.0486 0.0575 -0.0268 0.0186 42 H :dyy -0.0016 -0.0486 0.0575 -0.0268 0.0186 43 H :dzz -0.0059 -0.0573 0.0498 -0.0416 0.0331 44 H :fxxz -0.0025 0.0186 -0.0578 0.0724 -0.0290 45 H :fyyz -0.0025 0.0186 -0.0578 0.0724 -0.0290 46 H :fzzz -0.0030 0.0172 -0.0573 0.0755 -0.0299 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0212 0.0715 -0.0271 -0.1031 -0.0285 0.0000 0.0214 2 Li :px 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043 3 Li :px -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165 4 Li :px 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097 5 Li :dxz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582 6 Li :dxz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263 7 Li :dxz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579 8 Li :fxxx -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600 9 Li :fxyy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600 10 Li :fxzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 0.0000 -0.2208 11 Li :fxxx 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952 12 Li :fxyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952 13 Li :fxzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420 14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340 15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340 16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316 17 H :px 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863 18 H :px 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535 19 H :px 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553 21 H :dxz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210 22 H :fxxx 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339 23 H :fxyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339 24 H :fxzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297 Orbital 8 9 10 1 Li :px -0.3419 -0.0030 -0.0485 2 Li :px 0.1813 -0.4932 -0.3026 3 Li :px -2.3661 0.1682 -0.0531 4 Li :px 0.6414 -0.0333 0.0119 5 Li :dxz 0.1456 1.2390 -2.9013 6 Li :dxz -0.3360 -5.4239 10.6176 7 Li :dxz 0.0233 0.4446 -1.3893 8 Li :fxxx -0.1720 -0.0018 -0.0110 9 Li :fxyy -0.1720 -0.0018 -0.0110 10 Li :fxzz -0.1826 0.0182 0.1102 11 Li :fxxx 0.4786 0.0792 0.0664 12 Li :fxyy 0.4786 0.0792 0.0664 13 Li :fxzz 0.5105 -0.6447 -0.1705 14 Li :g500 0.0378 0.3968 -1.0122 15 Li :g500 0.0378 0.3968 -1.0122 16 Li :g500 0.0396 0.4186 -1.0185 17 H :px -0.0137 1.0035 0.2326 18 H :px 0.0543 -3.6920 -0.8608 19 H :px -0.0455 2.6359 0.6390 21 H :dxz -0.0067 0.0028 -0.0248 22 H :fxxx -0.0054 0.3721 0.0876 23 H :fxyy -0.0054 0.3721 0.0876 24 H :fxzz -0.0038 0.3736 0.0857 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0212 0.0715 -0.0271 -0.1031 -0.0285 -0.0000 0.0214 2 Li :py 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043 3 Li :py -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165 4 Li :py 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097 5 Li :dyz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582 6 Li :dyz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263 7 Li :dyz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579 8 Li :fxxy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600 9 Li :fyyy -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600 10 Li :fyzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 -0.0000 -0.2208 11 Li :fxxy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952 12 Li :fyyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952 13 Li :fyzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420 14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340 15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340 16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316 17 H :py 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863 18 H :py 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535 19 H :py 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553 21 H :dyz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210 22 H :fxxy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339 23 H :fyyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339 24 H :fyzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297 Orbital 8 9 10 1 Li :py -0.3419 -0.0030 -0.0485 2 Li :py 0.1813 -0.4932 -0.3026 3 Li :py -2.3661 0.1682 -0.0531 4 Li :py 0.6414 -0.0333 0.0119 5 Li :dyz 0.1456 1.2390 -2.9013 6 Li :dyz -0.3360 -5.4239 10.6176 7 Li :dyz 0.0233 0.4446 -1.3893 8 Li :fxxy -0.1720 -0.0018 -0.0110 9 Li :fyyy -0.1720 -0.0018 -0.0110 10 Li :fyzz -0.1826 0.0182 0.1102 11 Li :fxxy 0.4786 0.0792 0.0664 12 Li :fyyy 0.4786 0.0792 0.0664 13 Li :fyzz 0.5105 -0.6447 -0.1705 14 Li :g500 0.0378 0.3968 -1.0122 15 Li :g500 0.0378 0.3968 -1.0122 16 Li :g500 0.0396 0.4186 -1.0185 17 H :py -0.0137 1.0035 0.2326 18 H :py 0.0543 -3.6920 -0.8608 19 H :py -0.0455 2.6359 0.6390 21 H :dyz -0.0067 0.0028 -0.0248 22 H :fxxy -0.0054 0.3721 0.0876 23 H :fyyy -0.0054 0.3721 0.0876 24 H :fyzz -0.0038 0.3736 0.0857 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.7984 -1.6837 -0.7908 3.0971 -0.0000 0.0916 0.2372 2 Li :dxy 3.5794 7.8025 3.7337 -11.5168 0.0000 -0.3572 -0.8557 3 Li :dxy -1.7987 -1.6694 -0.7296 1.4478 -0.0000 0.0404 0.0903 4 Li :fxyz -0.0281 0.1532 -0.3656 -0.1457 -0.0000 0.4349 1.5250 5 Li :fxyz 0.0875 -0.5796 1.1450 0.0824 0.0000 -0.3265 -0.9785 6 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 0.2887 0.1395 0.0554 7 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 -0.2887 0.1395 0.0554 8 Li :g500 -0.2721 -0.5785 -0.3037 1.0784 0.0000 -0.6026 0.2506 10 H :dxy -0.0017 0.0054 -0.0075 -0.0012 0.0000 0.0220 0.0350 11 H :fxyz -0.0004 0.0003 -0.0029 0.0008 0.0000 -0.0148 0.0086 Orbital 8 9 10 1 Li :dxy -0.8293 -0.0324 0.0979 2 Li :dxy 9.9496 0.1775 -0.3162 3 Li :dxy -0.9618 -0.0077 0.0315 4 Li :fxyz 0.0049 -0.2724 0.1731 5 Li :fxyz -0.0072 -0.0470 -0.0897 6 Li :g500 -1.0984 0.0097 0.0208 7 Li :g500 -1.0984 0.0097 0.0208 8 Li :g500 -1.1009 -0.3176 0.1055 9 H :dxy -0.0003 -0.1524 -0.0460 10 H :dxy 0.0029 1.2210 -0.0635 11 H :fxyz -0.0033 0.0095 1.0116 Total CPU time used in SIRIUS : 1.23 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Sat Jan 18 07:40:54 2020 Host name : nazare094.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 : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0440168897463327 Iter. 1: Coupled cluster CC2 energy : -8.0440127422480590 Iter. 2: Coupled cluster CC2 energy : -8.0441536769538118 Iter. 3: Coupled cluster CC2 energy : -8.0441611661324561 Iter. 4: Coupled cluster CC2 energy : -8.0441568316310246 Iter. 5: Coupled cluster CC2 energy : -8.0441581326756264 Iter. 6: Coupled cluster CC2 energy : -8.0441582725604732 Iter. 7: Coupled cluster CC2 energy : -8.0441582033270311 Iter. 8: Coupled cluster CC2 energy : -8.0441582074464577 CC2 energy converged to within 0.10D-07 is -8.044158207446 Final 2-norm of the CC vector function: 6.45519781D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9863931622 Total MP2 energy: -8.0440168897 Total CC2 energy: -8.0441582074 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372634226 3.7351277303 2 0.2240870046 6.0977175790 3 0.2394973375 6.5170540673 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.906894784846809 @@ 1 2 -7.820071202831745 @@ 1 3 -7.804660869970217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4942 % Double Excitation Contribution : 4.5058 % ||T1||/||T2|| : 4.6036 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 | 45 | | 0.866822 | | 1 1 | 2 2 | 46 | | 0.362111 | | 1 1 | 3 2 | 47 | | -0.205219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.086850 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.057644 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.097614 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.061633 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.061841 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.051769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6882 % Double Excitation Contribution : 4.3118 % ||T1||/||T2|| : 4.7109 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 | 45 | | -0.227309 | | 1 1 | 2 2 | 46 | | 0.758238 | | 1 1 | 3 2 | 47 | | 0.519456 | | 1 1 | 6 2 | 50 | | -0.214710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.069690 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.063478 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.076522 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.052080 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.066617 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.055446 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.048615 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.046189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0086 % Double Excitation Contribution : 3.9914 % ||T1||/||T2|| : 4.9045 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 | 45 | | 0.387258 | | 1 1 | 2 2 | 46 | | -0.394356 | | 1 1 | 3 2 | 47 | | 0.780557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049099 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.040669 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.051747 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.077459 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.058476 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.068219 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.053049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195968 Printed all double excitations greater than 0.039957 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179373809 3.2092393846 2 0.2087587751 5.6806152358 3 0.2307133311 6.2780290936 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.926220826539107 @@ 1 2 -7.835399432369898 @@ 1 3 -7.813444876394127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4661 % Double Excitation Contribution (+/-): 0.0056 % / 0.5282 % ||T1||/||T2|| : 13.6496 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 | 45 | | 0.821294 | | 1 1 | 2 2 | 46 | | 0.320309 | | 1 1 | 3 2 | 47 | | -0.337209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023677 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026227 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025619 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.024913 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019232 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.018608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2571 % Double Excitation Contribution (+/-): 0.0020 % / 0.7410 % ||T1||/||T2|| : 11.5588 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 | 46 | | 0.544858 | | 1 1 | 3 2 | 47 | | 0.704972 | | 1 1 | 4 2 | 48 | | -0.223452 | | 1 1 | 7 2 | 51 | | 0.261850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.020832 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.036118 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027680 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.021915 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.021958 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.019937 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.022527 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.024088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8822 % Double Excitation Contribution (+/-): 0.0028 % / 1.1149 % ||T1||/||T2|| : 9.4055 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 | 45 | | -0.534912 | | 1 1 | 2 2 | 46 | | 0.628788 | | 1 1 | 3 2 | 47 | | -0.330778 | | 1 1 | 4 2 | 48 | | 0.267438 | | 1 1 | 6 2 | 50 | | -0.291665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.035435 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050289 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033726 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.028310 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.022630 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027772 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.021860 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.024580 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.022114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021145 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734824401 4.7206973299 2 0.2508860988 6.8269580284 3 0.2981394811 8.1127879671 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.870675767394406 @@ 2 2 -7.793272108607521 @@ 2 3 -7.746018726394010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0500 % Double Excitation Contribution : 4.9500 % ||T1||/||T2|| : 4.3820 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 | 25 | | 0.784477 | | 2 1 | 2 2 | 26 | | 0.526570 | | 2 1 | 3 2 | 27 | | -0.196603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.082664 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079115 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.067287 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060898 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054502 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.057362 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047689 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.048201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194987 Printed all double excitations greater than 0.044497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3079 % Double Excitation Contribution : 4.6921 % ||T1||/||T2|| : 4.5069 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 | 25 | | -0.566850 | | 2 1 | 2 2 | 26 | | 0.752723 | | 2 1 | 4 2 | 28 | | -0.237872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059609 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067079 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.043738 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055083 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.044652 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072677 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071227 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.059469 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056640 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.051689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8034 % Double Excitation Contribution : 4.1966 % ||T1||/||T2|| : 4.7780 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 | 27 | | 0.949113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.070077 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082542 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.066040 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.085091 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066237 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040971 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1588806990 4.3233637436 2 0.2461086363 6.6969566602 3 0.2830545296 7.7023055568 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.885277508462878 @@ 2 2 -7.798049571128792 @@ 2 3 -7.761103677866097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3656 % Double Excitation Contribution (+/-): 0.0044 % / 0.6300 % ||T1||/||T2|| : 12.5153 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 | 25 | | 0.718259 | | 2 1 | 2 2 | 26 | | 0.567872 | | 2 1 | 3 2 | 27 | | -0.327738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026817 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028711 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.022207 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024926 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.021954 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016119 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9213 % Double Excitation Contribution (+/-): 0.0031 % / 1.0757 % ||T1||/||T2|| : 9.5762 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 | 25 | | 0.677417 | | 2 1 | 2 2 | 26 | | -0.639241 | | 2 1 | 3 2 | 27 | | 0.233180 | | 2 1 | 4 2 | 28 | | 0.228823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035927 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038654 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028653 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.032685 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028571 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028240 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028868 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.021903 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1513 % Double Excitation Contribution (+/-): 0.0028 % / 0.8459 % ||T1||/||T2|| : 10.8086 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 | 26 | | 0.400428 | | 2 1 | 3 2 | 27 | | 0.878833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019412 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022351 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018842 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020431 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035803 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033757 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026050 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.025245 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734824401 4.7206973299 2 0.2508860988 6.8269580284 3 0.2981394811 8.1127879671 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.870675767394405 @@ 3 2 -7.793272108607522 @@ 3 3 -7.746018726394023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0500 % Double Excitation Contribution : 4.9500 % ||T1||/||T2|| : 4.3820 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 | 25 | | 0.784477 | | 3 1 | 2 2 | 26 | | 0.526570 | | 3 1 | 3 2 | 27 | | -0.196603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.082664 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079115 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.067287 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060898 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054502 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.057362 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047689 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.048201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194987 Printed all double excitations greater than 0.044497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3079 % Double Excitation Contribution : 4.6921 % ||T1||/||T2|| : 4.5069 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 | 25 | | -0.566850 | | 3 1 | 2 2 | 26 | | 0.752723 | | 3 1 | 4 2 | 28 | | -0.237872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059609 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067079 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.043738 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055083 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.044652 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072677 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071227 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.059469 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056640 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.051689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8034 % Double Excitation Contribution : 4.1966 % ||T1||/||T2|| : 4.7780 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 | 27 | | 0.949113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.070077 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082542 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.066040 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.085091 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066237 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040971 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1588806990 4.3233637436 2 0.2461086363 6.6969566602 3 0.2830545296 7.7023055568 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.885277508462879 @@ 3 2 -7.798049571128793 @@ 3 3 -7.761103677866107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3656 % Double Excitation Contribution (+/-): 0.0044 % / 0.6300 % ||T1||/||T2|| : 12.5153 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 | 25 | | 0.718259 | | 3 1 | 2 2 | 26 | | 0.567872 | | 3 1 | 3 2 | 27 | | -0.327738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026817 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028711 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.022207 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024926 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.021954 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016119 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9213 % Double Excitation Contribution (+/-): 0.0031 % / 1.0757 % ||T1||/||T2|| : 9.5762 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 | 25 | | 0.677417 | | 3 1 | 2 2 | 26 | | -0.639241 | | 3 1 | 3 2 | 27 | | 0.233180 | | 3 1 | 4 2 | 28 | | 0.228823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035927 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038654 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028653 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.032685 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028571 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028240 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028868 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.021903 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1513 % Double Excitation Contribution (+/-): 0.0028 % / 0.8459 % ||T1||/||T2|| : 10.8086 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 | 26 | | 0.400428 | | 3 1 | 3 2 | 27 | | 0.878833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019412 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022351 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018842 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020431 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035803 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033757 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026050 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.025245 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2958075371 8.0493325446 2 0.5577842881 15.1780825705 3 0.5786108471 15.7448020683 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.748350670334026 @@ 4 2 -7.486373919318137 @@ 4 3 -7.465547360352872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3083 % Double Excitation Contribution : 4.6917 % ||T1||/||T2|| : 4.5071 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 | 12 | | 0.967300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.092648 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.092128 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.080527 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.073865 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5912 % Double Excitation Contribution : 5.4088 % ||T1||/||T2|| : 4.1819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.812917 | | 4 1 | 3 2 | 14 | | 0.514170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.050176 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.075300 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071483 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.063416 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.055738 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.050558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194516 Printed all double excitations greater than 0.046514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.527030 | | 4 1 | 3 2 | 14 | | -0.816508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.052137 | | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.044485 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.055851 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.050783 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.056913 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058998 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.054725 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.056948 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.048464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2968843133 8.0786331162 2 0.5590734919 15.2131635901 3 0.5771800998 15.7058694531 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.747273894106530 @@ 4 2 -7.485084715530093 @@ 4 3 -7.466978107679395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0698 % Double Excitation Contribution (+/-): 0.0025 % / 0.9277 % ||T1||/||T2|| : 10.3202 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 | 12 | | 0.985366 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.041427 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042754 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.034115 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.036482 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.032110 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022039 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.021616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1242 % Double Excitation Contribution (+/-): 0.0033 % / 0.8725 % ||T1||/||T2|| : 10.6387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.759827 | | 4 1 | 3 2 | 14 | | -0.626111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.031846 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031164 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.027119 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025064 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.022306 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.019030 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.020002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1271 % Double Excitation Contribution (+/-): 0.0031 % / 0.8698 % ||T1||/||T2|| : 10.6567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.632482 | | 4 1 | 3 2 | 14 | | 0.764682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028985 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.028273 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023750 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.022833 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.020142 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.026857 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026611 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.021780 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.021866 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.020862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018685 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0441582074464577 Iter. 1: Coupled cluster CCSD energy : -8.0526500958024094 Iter. 2: Coupled cluster CCSD energy : -8.0560522553973311 Iter. 3: Coupled cluster CCSD energy : -8.0560973763646544 Iter. 4: Coupled cluster CCSD energy : -8.0560663208466181 Iter. 5: Coupled cluster CCSD energy : -8.0561054725367587 Iter. 6: Coupled cluster CCSD energy : -8.0561185871515377 Iter. 7: Coupled cluster CCSD energy : -8.0561157172449462 Iter. 8: Coupled cluster CCSD energy : -8.0561164090240158 Iter. 9: Coupled cluster CCSD energy : -8.0561164743084106 Iter. 10: Coupled cluster CCSD energy : -8.0561164660261309 CCSD energy converged to within 0.10D-07 is -8.056116466026 Final 2-norm of the CC vector function: 3.71943202D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0441582074 Total CCSD energy: -8.0561164660 +--------------------------------------------+ ! 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: 6609 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 0.1281659311 3.4875723932 2 0.2172784165 5.9124464720 3 0.2334051953 6.3512784465 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.927950534949118 @@ 1 2 -7.838838049521946 @@ 1 3 -7.822711270705234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1123 % Double Excitation Contribution : 9.8877 % ||T1||/||T2|| : 3.0189 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 | 45 | | 0.835795 | | 1 1 | 2 2 | 46 | | 0.356125 | | 1 1 | 3 2 | 47 | | -0.209898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.099819 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.070146 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.128751 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.098274 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.098761 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.081003 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078347 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.072972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189855 Printed all double excitations greater than 0.062889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2906 % Double Excitation Contribution : 8.7094 % ||T1||/||T2|| : 3.2376 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 | 45 | | -0.198180 | | 1 1 | 2 2 | 46 | | 0.720616 | | 1 1 | 3 2 | 47 | | 0.540879 | | 1 1 | 6 2 | 50 | | -0.210499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.078838 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.085521 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078588 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072354 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.087640 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079525 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.059724 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062055 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067743 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060573 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.078936 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.191092 Printed all double excitations greater than 0.059024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8465 % Double Excitation Contribution : 8.1535 % ||T1||/||T2|| : 3.3563 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 | 45 | | 0.410640 | | 1 1 | 2 2 | 46 | | -0.409561 | | 1 1 | 3 2 | 47 | | 0.729977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071366 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.090968 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.083210 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.099754 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.077766 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.062569 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191673 Printed all double excitations greater than 0.057109 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1141242739 3.1054794637 2 0.2046006401 5.5674666273 3 0.2259671584 6.1488791654 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.941992192164519 @@ 1 2 -7.851515825928388 @@ 1 3 -7.830149307650461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6520 % Double Excitation Contribution (+/-): 0.0080 % / 1.3400 % ||T1||/||T2|| : 8.5547 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 | 45 | | 0.826350 | | 1 1 | 2 2 | 46 | | 0.334019 | | 1 1 | 3 2 | 47 | | -0.319125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032168 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037109 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040542 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.038897 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031633 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026170 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2595 % Double Excitation Contribution (+/-): 0.0022 % / 1.7382 % ||T1||/||T2|| : 7.5137 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 | 46 | | 0.560647 | | 1 1 | 3 2 | 47 | | 0.702820 | | 1 1 | 4 2 | 48 | | -0.218263 | | 1 1 | 7 2 | 51 | | 0.251727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.030657 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044265 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043507 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032565 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037009 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032581 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029412 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8356 % Double Excitation Contribution (+/-): 0.0035 % / 2.1608 % ||T1||/||T2|| : 6.7233 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 | 45 | | -0.526534 | | 1 1 | 2 2 | 46 | | 0.603835 | | 1 1 | 3 2 | 47 | | -0.380415 | | 1 1 | 4 2 | 48 | | 0.262800 | | 1 1 | 6 2 | 50 | | -0.286672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042367 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.057168 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.043300 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.039740 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032438 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.031466 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034121 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029424 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1646858338 4.4813294968 2 0.2443579466 6.6493179686 3 0.2898905345 7.8883227125 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.891430632249748 @@ 2 2 -7.811758519466740 @@ 2 3 -7.766225931547347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9677 % Double Excitation Contribution : 10.0323 % ||T1||/||T2|| : 2.9946 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 | 25 | | 0.750109 | | 2 1 | 2 2 | 26 | | 0.524223 | | 2 1 | 3 2 | 27 | | -0.203351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.093796 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097112 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.086739 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090745 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079195 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065957 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068728 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070600 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068760 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.189703 Printed all double excitations greater than 0.063348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9254 % Double Excitation Contribution : 9.0746 % ||T1||/||T2|| : 3.1654 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 | 25 | | -0.575049 | | 2 1 | 2 2 | 26 | | 0.716348 | | 2 1 | 4 2 | 28 | | -0.237547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065204 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074899 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075444 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067991 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.086862 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088197 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.081589 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082654 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073186 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065802 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.190710 Printed all double excitations greater than 0.060248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8734 % Double Excitation Contribution : 9.1266 % ||T1||/||T2|| : 3.1555 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 | 27 | | 0.919499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.101016 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117655 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099204 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124305 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102909 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069409 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066192 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190655 Printed all double excitations greater than 0.060421 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1522354721 4.1425379228 2 0.2404306543 6.5424509095 3 0.2764633055 7.5229492259 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.903880993884647 @@ 2 2 -7.815685811746481 @@ 2 3 -7.779653160525919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1187 % Double Excitation Contribution (+/-): 0.0065 % / 1.8748 % ||T1||/||T2|| : 7.2219 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 | 25 | | 0.714586 | | 2 1 | 2 2 | 26 | | 0.570132 | | 2 1 | 3 2 | 27 | | -0.314864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039158 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041734 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035859 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039879 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035174 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028828 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030420 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029544 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030594 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027588 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7679 % Double Excitation Contribution (+/-): 0.0041 % / 2.2280 % ||T1||/||T2|| : 6.6182 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 | 25 | | 0.671562 | | 2 1 | 2 2 | 26 | | -0.643274 | | 2 1 | 3 2 | 27 | | 0.207602 | | 2 1 | 4 2 | 28 | | 0.237623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039879 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043866 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036356 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044319 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040357 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036835 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.038889 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033007 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035869 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9246 % Double Excitation Contribution (+/-): 0.0034 % / 2.0720 % ||T1||/||T2|| : 6.8690 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 | 26 | | 0.362049 | | 2 1 | 3 2 | 27 | | 0.888182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051455 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050516 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041549 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044477 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043364 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032979 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1646858338 4.4813294968 2 0.2443579466 6.6493179686 3 0.2898905345 7.8883227125 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.891430632249748 @@ 3 2 -7.811758519466740 @@ 3 3 -7.766225931547349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9677 % Double Excitation Contribution : 10.0323 % ||T1||/||T2|| : 2.9946 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 | 25 | | 0.750109 | | 3 1 | 2 2 | 26 | | 0.524223 | | 3 1 | 3 2 | 27 | | -0.203351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.093796 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097112 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.086739 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090745 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079195 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065957 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068728 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070600 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068760 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.189703 Printed all double excitations greater than 0.063348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9254 % Double Excitation Contribution : 9.0746 % ||T1||/||T2|| : 3.1654 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 | 25 | | -0.575049 | | 3 1 | 2 2 | 26 | | 0.716348 | | 3 1 | 4 2 | 28 | | -0.237547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065204 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074899 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075444 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067991 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.086862 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088197 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.081589 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082654 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073186 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065802 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.190710 Printed all double excitations greater than 0.060248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8734 % Double Excitation Contribution : 9.1266 % ||T1||/||T2|| : 3.1555 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 | 27 | | 0.919499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.101016 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117655 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099204 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124305 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102909 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069409 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066192 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190655 Printed all double excitations greater than 0.060421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1522354721 4.1425379228 2 0.2404306543 6.5424509095 3 0.2764633055 7.5229492259 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.903880993884646 @@ 3 2 -7.815685811746480 @@ 3 3 -7.779653160525922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1187 % Double Excitation Contribution (+/-): 0.0065 % / 1.8748 % ||T1||/||T2|| : 7.2219 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 | 25 | | 0.714586 | | 3 1 | 2 2 | 26 | | 0.570132 | | 3 1 | 3 2 | 27 | | -0.314864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039158 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041734 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035859 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039879 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035174 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028828 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030420 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029544 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030594 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027588 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7679 % Double Excitation Contribution (+/-): 0.0041 % / 2.2280 % ||T1||/||T2|| : 6.6182 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 | 25 | | 0.671562 | | 3 1 | 2 2 | 26 | | -0.643274 | | 3 1 | 3 2 | 27 | | 0.207602 | | 3 1 | 4 2 | 28 | | 0.237623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039879 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043866 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036356 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044319 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040357 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036835 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.038889 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033007 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035869 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9246 % Double Excitation Contribution (+/-): 0.0034 % / 2.0720 % ||T1||/||T2|| : 6.8690 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 | 26 | | 0.362049 | | 3 1 | 3 2 | 27 | | 0.888182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051455 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050516 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041549 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044477 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043364 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032979 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028813 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.2886222650 7.8538113433 2 0.5370258038 14.6132154783 3 0.5603795045 15.2487020016 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.767494201070273 @@ 4 2 -7.519090662210815 @@ 4 3 -7.495736961479446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7594 % Double Excitation Contribution : 9.2406 % ||T1||/||T2|| : 3.1340 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 | 12 | | 0.943412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.112062 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118583 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103767 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113221 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099652 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078978 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066037 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.083913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.190535 Printed all double excitations greater than 0.060797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8425 % Double Excitation Contribution : 46.1575 % ||T1||/||T2|| : 1.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.402071 | | 4 1 | 3 2 | 14 | | 0.599618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178981 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.191291 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.177066 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.191291 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190124 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.191084 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.177066 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.191084 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.155983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.146755 Printed all double excitations greater than 0.135879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5014 % Double Excitation Contribution : 26.4986 % ||T1||/||T2|| : 1.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.839770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.148549 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.135334 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.137222 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.135334 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111709 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.137222 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111709 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.110444 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.110859 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110995 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.103641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.171466 Printed all double excitations greater than 0.102954 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.2884471841 7.8490471515 2 0.5497611932 14.9597630531 3 0.5685096034 15.4699332457 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.767669281900251 @@ 4 2 -7.506355272783286 @@ 4 3 -7.487606862607611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6727 % Double Excitation Contribution (+/-): 0.0031 % / 2.3242 % ||T1||/||T2|| : 6.4783 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 | 12 | | 0.978047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057273 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060718 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052547 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058154 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051202 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041108 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.033912 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6216 % Double Excitation Contribution (+/-): 0.0044 % / 2.3739 % ||T1||/||T2|| : 6.4067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.776366 | | 4 1 | 3 2 | 14 | | -0.591942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.045972 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047184 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043045 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043428 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037555 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034571 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035819 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.033833 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033892 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7070 % Double Excitation Contribution (+/-): 0.0038 % / 2.2892 % ||T1||/||T2|| : 6.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.596454 | | 4 1 | 3 2 | 14 | | 0.783927 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035744 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037397 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.033485 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035044 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030894 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.043494 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045578 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038917 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042605 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037319 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030441 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030285 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0561164660261309 Iter. 1: Coupled cluster CC3 energy : -8.0562140792469155 Iter. 2: Coupled cluster CC3 energy : -8.0562312412262287 Iter. 3: Coupled cluster CC3 energy : -8.0562399843069077 Iter. 4: Coupled cluster CC3 energy : -8.0562422634254958 Iter. 5: Coupled cluster CC3 energy : -8.0562422090704988 Iter. 6: Coupled cluster CC3 energy : -8.0562420780990944 Iter. 7: Coupled cluster CC3 energy : -8.0562421075653496 Iter. 8: Coupled cluster CC3 energy : -8.0562421327140541 Iter. 9: Coupled cluster CC3 energy : -8.0562421362095158 CC3 energy converged to within 0.10D-07 is -8.056242136210 Final 2-norm of the CC vector function: 2.74159411D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0561164660 Total CC3 energy: -8.0562421362 +--------------------------------------------+ ! 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: 6609 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= 0.233405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1278817910 3.4798405471 2 0.2172797169 5.9124818581 3 0.2333566758 6.3499581625 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.928360345254398 @@ 1 2 -7.838962419291409 @@ 1 3 -7.822885460432091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9073 % Double Excitation Contribution : 10.0927 % ||T1||/||T2|| : 2.9846 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 | 45 | | 0.834252 | | 1 1 | 2 2 | 46 | | 0.356417 | | 1 1 | 3 2 | 47 | | -0.210107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.189639 Printed all double excitations greater than 0.063538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2097 % Double Excitation Contribution : 8.7903 % ||T1||/||T2|| : 3.2212 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 | 45 | | -0.199022 | | 1 1 | 2 2 | 46 | | 0.720515 | | 1 1 | 3 2 | 47 | | 0.539875 | | 1 1 | 6 2 | 50 | | -0.210737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079688 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.086075 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078978 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072801 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088069 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079648 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060337 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062295 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067971 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060666 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.079035 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7428 % Double Excitation Contribution : 8.2572 % ||T1||/||T2|| : 3.3333 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 | 45 | | 0.411595 | | 1 1 | 2 2 | 46 | | -0.407232 | | 1 1 | 3 2 | 47 | | 0.730037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072135 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.091705 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.083777 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.100479 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.077874 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063306 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057471 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= 0.233357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127882 3.479841 2 0.217280 5.912482 3 0.233357 6.349958 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 -7.822885459455307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9073 % Double Excitation Contribution : 10.0927 % ||T1||/||T2|| : 2.9846 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 | 45 | | 0.834252 | | 1 1 | 2 2 | 46 | | 0.356417 | | 1 1 | 3 2 | 47 | | -0.210107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.189639 Printed all double excitations greater than 0.063538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2097 % Double Excitation Contribution : 8.7903 % ||T1||/||T2|| : 3.2212 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 | 45 | | -0.199022 | | 1 1 | 2 2 | 46 | | 0.720515 | | 1 1 | 3 2 | 47 | | 0.539875 | | 1 1 | 6 2 | 50 | | -0.210737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079688 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.086075 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078978 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072801 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088069 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079648 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060337 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062295 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067971 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060666 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.079035 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7428 % Double Excitation Contribution : 8.2572 % ||T1||/||T2|| : 3.3333 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 | 45 | | 0.411595 | | 1 1 | 2 2 | 46 | | -0.407232 | | 1 1 | 3 2 | 47 | | 0.730037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072135 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.091705 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.083777 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.100479 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.077874 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063306 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057471 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= 0.217280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127883 3.479868 2 0.217280 5.912488 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 -7.838962193976320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9073 % Double Excitation Contribution : 10.0927 % ||T1||/||T2|| : 2.9846 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 | 45 | | 0.834253 | | 1 1 | 2 2 | 46 | | 0.356416 | | 1 1 | 3 2 | 47 | | -0.210108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.189639 Printed all double excitations greater than 0.063538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2097 % Double Excitation Contribution : 8.7903 % ||T1||/||T2|| : 3.2212 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 | 45 | | -0.199020 | | 1 1 | 2 2 | 46 | | 0.720516 | | 1 1 | 3 2 | 47 | | 0.539875 | | 1 1 | 6 2 | 50 | | -0.210738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079688 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.086075 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078978 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072801 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088069 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079648 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060337 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062295 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067971 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060665 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.079035 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059297 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127888 3.480019 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.928353781798375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9073 % Double Excitation Contribution : 10.0927 % ||T1||/||T2|| : 2.9846 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 | 45 | | 0.834253 | | 1 1 | 2 2 | 46 | | 0.356416 | | 1 1 | 3 2 | 47 | | -0.210108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.189639 Printed all double excitations greater than 0.063538 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.225967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1140956567 3.1047007519 2 0.2046342308 5.5683806756 3 0.2259707233 6.1489761728 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.942146479480724 @@ 1 2 -7.851607905452303 @@ 1 3 -7.830271412876082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6296 % Double Excitation Contribution (+/-): 0.0084 % / 1.3620 % ||T1||/||T2|| : 8.4834 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 | 45 | | 0.826192 | | 1 1 | 2 2 | 46 | | 0.334422 | | 1 1 | 3 2 | 47 | | -0.318911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2362 % Double Excitation Contribution (+/-): 0.0024 % / 1.7614 % ||T1||/||T2|| : 7.4630 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 | 46 | | 0.561028 | | 1 1 | 3 2 | 47 | | 0.702488 | | 1 1 | 4 2 | 48 | | -0.218399 | | 1 1 | 7 2 | 51 | | 0.251542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.031061 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044598 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044053 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032847 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037312 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032731 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029506 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8084 % Double Excitation Contribution (+/-): 0.0037 % / 2.1878 % ||T1||/||T2|| : 6.6806 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 | 45 | | -0.526784 | | 1 1 | 2 2 | 46 | | 0.603349 | | 1 1 | 3 2 | 47 | | -0.380743 | | 1 1 | 4 2 | 48 | | 0.262422 | | 1 1 | 6 2 | 50 | | -0.286716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042938 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.057637 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.043533 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.039964 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032431 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.031626 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034281 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029608 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= 0.225971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114096 3.104701 2 0.204634 5.568381 3 0.225971 6.148976 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 -7.830271412804414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6296 % Double Excitation Contribution (+/-): 0.0084 % / 1.3620 % ||T1||/||T2|| : 8.4834 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 | 45 | | 0.826192 | | 1 1 | 2 2 | 46 | | 0.334422 | | 1 1 | 3 2 | 47 | | -0.318911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2362 % Double Excitation Contribution (+/-): 0.0024 % / 1.7614 % ||T1||/||T2|| : 7.4630 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 | 46 | | 0.561028 | | 1 1 | 3 2 | 47 | | 0.702488 | | 1 1 | 4 2 | 48 | | -0.218399 | | 1 1 | 7 2 | 51 | | 0.251542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.031061 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044598 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044053 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032847 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037312 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032731 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029506 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8084 % Double Excitation Contribution (+/-): 0.0037 % / 2.1878 % ||T1||/||T2|| : 6.6806 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 | 45 | | -0.526784 | | 1 1 | 2 2 | 46 | | 0.603349 | | 1 1 | 3 2 | 47 | | -0.380743 | | 1 1 | 4 2 | 48 | | 0.262422 | | 1 1 | 6 2 | 50 | | -0.286716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042938 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.057637 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.043533 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.039964 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032431 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.031626 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034281 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029608 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= 0.204634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114095 3.104691 2 0.204634 5.568370 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 -7.851608281081103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6296 % Double Excitation Contribution (+/-): 0.0084 % / 1.3620 % ||T1||/||T2|| : 8.4834 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 | 45 | | 0.826192 | | 1 1 | 2 2 | 46 | | 0.334423 | | 1 1 | 3 2 | 47 | | -0.318910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2362 % Double Excitation Contribution (+/-): 0.0024 % / 1.7614 % ||T1||/||T2|| : 7.4630 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 | 46 | | 0.561028 | | 1 1 | 3 2 | 47 | | 0.702488 | | 1 1 | 4 2 | 48 | | -0.218399 | | 1 1 | 7 2 | 51 | | 0.251542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.031061 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044598 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044053 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032847 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037312 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032731 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029506 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026561 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114094 3.104650 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.942148341422887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6296 % Double Excitation Contribution (+/-): 0.0084 % / 1.3620 % ||T1||/||T2|| : 8.4834 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 | 45 | | 0.826192 | | 1 1 | 2 2 | 46 | | 0.334423 | | 1 1 | 3 2 | 47 | | -0.318910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023413 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.289891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1645542851 4.4777498749 2 0.2442979577 6.6476855892 3 0.2898938660 7.8884133685 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.891687851122660 @@ 2 2 -7.811944178491190 @@ 2 3 -7.766348270185596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748764 | | 2 1 | 2 2 | 26 | | 0.524613 | | 2 1 | 3 2 | 27 | | -0.203201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8083 % Double Excitation Contribution : 9.1917 % ||T1||/||T2|| : 3.1432 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 | 25 | | -0.575903 | | 2 1 | 2 2 | 26 | | 0.714789 | | 2 1 | 4 2 | 28 | | -0.237864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190587 Printed all double excitations greater than 0.060636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7816 % Double Excitation Contribution : 9.2184 % ||T1||/||T2|| : 3.1381 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 | 27 | | 0.919083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190559 Printed all double excitations greater than 0.060724 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= 0.289894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164554 4.477750 2 0.244298 6.647686 3 0.289894 7.888413 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 -7.766348270246807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748764 | | 2 1 | 2 2 | 26 | | 0.524613 | | 2 1 | 3 2 | 27 | | -0.203201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8083 % Double Excitation Contribution : 9.1917 % ||T1||/||T2|| : 3.1432 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 | 25 | | -0.575903 | | 2 1 | 2 2 | 26 | | 0.714789 | | 2 1 | 4 2 | 28 | | -0.237864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190587 Printed all double excitations greater than 0.060636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7816 % Double Excitation Contribution : 9.2184 % ||T1||/||T2|| : 3.1381 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 | 27 | | 0.919083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190559 Printed all double excitations greater than 0.060724 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= 0.244298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164556 4.477805 2 0.244299 6.647723 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.811942800059527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748772 | | 2 1 | 2 2 | 26 | | 0.524604 | | 2 1 | 3 2 | 27 | | -0.203200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8083 % Double Excitation Contribution : 9.1917 % ||T1||/||T2|| : 3.1432 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 | 25 | | -0.575894 | | 2 1 | 2 2 | 26 | | 0.714796 | | 2 1 | 4 2 | 28 | | -0.237865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065829 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075402 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075822 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068164 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087805 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088807 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082033 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082971 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073153 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190587 Printed all double excitations greater than 0.060636 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164560 4.477900 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.891682334818460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748772 | | 2 1 | 2 2 | 26 | | 0.524604 | | 2 1 | 3 2 | 27 | | -0.203200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.276463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1521956452 4.1414541777 2 0.2404207472 6.5421813232 3 0.2764675047 7.5230634919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.904046490971035 @@ 2 2 -7.815821389041098 @@ 2 3 -7.779774631511262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714150 | | 2 1 | 2 2 | 26 | | 0.570431 | | 2 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7389 % Double Excitation Contribution (+/-): 0.0043 % / 2.2567 % ||T1||/||T2|| : 6.5747 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 | 25 | | 0.671922 | | 2 1 | 2 2 | 26 | | -0.642916 | | 2 1 | 3 2 | 27 | | 0.206695 | | 2 1 | 4 2 | 28 | | 0.237850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8972 % Double Excitation Contribution (+/-): 0.0036 % / 2.0992 % ||T1||/||T2|| : 6.8232 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 | 26 | | 0.360839 | | 2 1 | 3 2 | 27 | | 0.888497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.029002 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= 0.276468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152196 4.141454 2 0.240421 6.542181 3 0.276468 7.523063 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 -7.779774631428438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714150 | | 2 1 | 2 2 | 26 | | 0.570431 | | 2 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7389 % Double Excitation Contribution (+/-): 0.0043 % / 2.2567 % ||T1||/||T2|| : 6.5747 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 | 25 | | 0.671922 | | 2 1 | 2 2 | 26 | | -0.642916 | | 2 1 | 3 2 | 27 | | 0.206695 | | 2 1 | 4 2 | 28 | | 0.237850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8972 % Double Excitation Contribution (+/-): 0.0036 % / 2.0992 % ||T1||/||T2|| : 6.8232 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 | 26 | | 0.360839 | | 2 1 | 3 2 | 27 | | 0.888497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.029002 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= 0.240421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152195 4.141442 2 0.240420 6.542164 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.815822028630738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714152 | | 2 1 | 2 2 | 26 | | 0.570429 | | 2 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7389 % Double Excitation Contribution (+/-): 0.0043 % / 2.2567 % ||T1||/||T2|| : 6.5747 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 | 25 | | 0.671920 | | 2 1 | 2 2 | 26 | | -0.642918 | | 2 1 | 3 2 | 27 | | 0.206696 | | 2 1 | 4 2 | 28 | | 0.237850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030074 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152194 4.141412 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.904048041692112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714152 | | 2 1 | 2 2 | 26 | | 0.570429 | | 2 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.289891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1645542851 4.4777498749 2 0.2442979577 6.6476855892 3 0.2898938660 7.8884133685 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.891687851122660 @@ 3 2 -7.811944178491190 @@ 3 3 -7.766348270185599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748764 | | 3 1 | 2 2 | 26 | | 0.524613 | | 3 1 | 3 2 | 27 | | -0.203201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8083 % Double Excitation Contribution : 9.1917 % ||T1||/||T2|| : 3.1432 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 | 25 | | -0.575903 | | 3 1 | 2 2 | 26 | | 0.714789 | | 3 1 | 4 2 | 28 | | -0.237864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190587 Printed all double excitations greater than 0.060636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7816 % Double Excitation Contribution : 9.2184 % ||T1||/||T2|| : 3.1381 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 | 27 | | 0.919083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190559 Printed all double excitations greater than 0.060724 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= 0.289894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164554 4.477750 2 0.244298 6.647686 3 0.289894 7.888413 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 -7.766348270246811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748764 | | 3 1 | 2 2 | 26 | | 0.524613 | | 3 1 | 3 2 | 27 | | -0.203201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8083 % Double Excitation Contribution : 9.1917 % ||T1||/||T2|| : 3.1432 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 | 25 | | -0.575903 | | 3 1 | 2 2 | 26 | | 0.714789 | | 3 1 | 4 2 | 28 | | -0.237864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190587 Printed all double excitations greater than 0.060636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7816 % Double Excitation Contribution : 9.2184 % ||T1||/||T2|| : 3.1381 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 | 27 | | 0.919083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190559 Printed all double excitations greater than 0.060724 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= 0.244298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164556 4.477805 2 0.244299 6.647723 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.811942800059527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748772 | | 3 1 | 2 2 | 26 | | 0.524604 | | 3 1 | 3 2 | 27 | | -0.203200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8083 % Double Excitation Contribution : 9.1917 % ||T1||/||T2|| : 3.1432 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 | 25 | | -0.575894 | | 3 1 | 2 2 | 26 | | 0.714796 | | 3 1 | 4 2 | 28 | | -0.237865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065829 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075402 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075822 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068164 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087805 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088807 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082033 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082971 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073153 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190587 Printed all double excitations greater than 0.060636 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164560 4.477900 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.891682334818460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8230 % Double Excitation Contribution : 10.1770 % ||T1||/||T2|| : 2.9709 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 | 25 | | 0.748772 | | 3 1 | 2 2 | 26 | | 0.524604 | | 3 1 | 3 2 | 27 | | -0.203200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189550 Printed all double excitations greater than 0.063803 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.276463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1521956452 4.1414541777 2 0.2404207472 6.5421813232 3 0.2764675047 7.5230634919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.904046490971035 @@ 3 2 -7.815821389041097 @@ 3 3 -7.779774631511264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714150 | | 3 1 | 2 2 | 26 | | 0.570431 | | 3 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7389 % Double Excitation Contribution (+/-): 0.0043 % / 2.2567 % ||T1||/||T2|| : 6.5747 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 | 25 | | 0.671922 | | 3 1 | 2 2 | 26 | | -0.642916 | | 3 1 | 3 2 | 27 | | 0.206695 | | 3 1 | 4 2 | 28 | | 0.237850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8972 % Double Excitation Contribution (+/-): 0.0036 % / 2.0992 % ||T1||/||T2|| : 6.8232 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 | 26 | | 0.360839 | | 3 1 | 3 2 | 27 | | 0.888497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.029002 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= 0.276468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152196 4.141454 2 0.240421 6.542181 3 0.276468 7.523063 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 -7.779774631428440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714150 | | 3 1 | 2 2 | 26 | | 0.570431 | | 3 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7389 % Double Excitation Contribution (+/-): 0.0043 % / 2.2567 % ||T1||/||T2|| : 6.5747 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 | 25 | | 0.671922 | | 3 1 | 2 2 | 26 | | -0.642916 | | 3 1 | 3 2 | 27 | | 0.206695 | | 3 1 | 4 2 | 28 | | 0.237850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8972 % Double Excitation Contribution (+/-): 0.0036 % / 2.0992 % ||T1||/||T2|| : 6.8232 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 | 26 | | 0.360839 | | 3 1 | 3 2 | 27 | | 0.888497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.029002 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= 0.240421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152195 4.141442 2 0.240420 6.542164 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.815822028630737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714152 | | 3 1 | 2 2 | 26 | | 0.570429 | | 3 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7389 % Double Excitation Contribution (+/-): 0.0043 % / 2.2567 % ||T1||/||T2|| : 6.5747 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 | 25 | | 0.671920 | | 3 1 | 2 2 | 26 | | -0.642918 | | 3 1 | 3 2 | 27 | | 0.206696 | | 3 1 | 4 2 | 28 | | 0.237850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030074 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152194 4.141412 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.904048041692111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.0068 % / 1.9042 % ||T1||/||T2|| : 7.1644 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 | 25 | | 0.714152 | | 3 1 | 2 2 | 26 | | 0.570429 | | 3 1 | 3 2 | 27 | | -0.314603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.560380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2886159388 7.8536391995 2 0.5353472467 14.5675396165 3 0.5596688564 15.2293642820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.767626197419370 @@ 4 2 -7.520894889480823 @@ 4 3 -7.496573279804158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6554 % Double Excitation Contribution : 9.3446 % ||T1||/||T2|| : 3.1147 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 | 12 | | 0.942852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113177 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119365 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104238 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113708 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099710 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079669 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066221 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0260 % Double Excitation Contribution : 50.9740 % ||T1||/||T2|| : 0.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.372526 | | 4 1 | 3 2 | 14 | | 0.579175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.193390 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.205829 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.188014 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.205829 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202481 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.201106 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.188014 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.201106 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.161008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9027 Printed all single excitations greater than 0.140037 Printed all double excitations greater than 0.142792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.0145 % Double Excitation Contribution : 26.9855 % ||T1||/||T2|| : 1.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.845340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.154010 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139589 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.138271 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139589 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110212 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.138271 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110212 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104989 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.113128 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112755 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.105207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.170897 Printed all double excitations greater than 0.103895 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= 0.559669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288616 7.853640 2 0.535348 14.567547 3 0.559669 15.229368 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 -7.496573156995644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6554 % Double Excitation Contribution : 9.3446 % ||T1||/||T2|| : 3.1147 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 | 12 | | 0.942852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113177 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119365 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104238 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113708 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099710 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079669 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066221 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0264 % Double Excitation Contribution : 50.9736 % ||T1||/||T2|| : 0.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.372532 | | 4 1 | 3 2 | 14 | | 0.579174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.193389 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.205828 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.188013 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.205828 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202480 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.201105 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.188013 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.201105 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.161007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9027 Printed all single excitations greater than 0.140038 Printed all double excitations greater than 0.142792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.0142 % Double Excitation Contribution : 26.9858 % ||T1||/||T2|| : 1.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.845338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.154011 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139590 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.138272 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139590 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110213 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.138272 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110213 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104990 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.113128 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112755 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.105207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.170897 Printed all double excitations greater than 0.103896 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= 0.535348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288617 7.853655 2 0.535357 14.567807 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.520885050506268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6554 % Double Excitation Contribution : 9.3446 % ||T1||/||T2|| : 3.1147 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 | 12 | | 0.942852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113177 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119365 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104239 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113708 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099710 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079669 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066221 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0264 % Double Excitation Contribution : 50.9736 % ||T1||/||T2|| : 0.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.372532 | | 4 1 | 3 2 | 14 | | 0.579174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.193389 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.205828 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.188013 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.205828 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202480 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.201105 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.188013 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.201105 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.161007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9027 Printed all single excitations greater than 0.140038 Printed all double excitations greater than 0.142792 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288622 7.853800 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.767620300392641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6606 % Double Excitation Contribution : 9.3394 % ||T1||/||T2|| : 3.1157 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 | 12 | | 0.942879 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113113 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119319 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104214 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113679 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099703 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079645 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066216 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.568510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2884633694 7.8494875744 2 0.5497303109 14.9589227020 3 0.5684953267 15.4695447565 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.767778766839485 @@ 4 2 -7.506511825300255 @@ 4 3 -7.487746809504676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6435 % Double Excitation Contribution (+/-): 0.0033 % / 2.3533 % ||T1||/||T2|| : 6.4370 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 | 12 | | 0.977898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058440 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5834 % Double Excitation Contribution (+/-): 0.0047 % / 2.4119 % ||T1||/||T2|| : 6.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.777710 | | 4 1 | 3 2 | 14 | | -0.589832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046594 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047667 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043413 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043759 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037702 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034981 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.036049 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034133 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034049 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6730 % Double Excitation Contribution (+/-): 0.0041 % / 2.3229 % ||T1||/||T2|| : 6.4787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.594068 | | 4 1 | 3 2 | 14 | | 0.785520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036027 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037565 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.033590 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035106 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030855 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.043966 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045966 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039179 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042886 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037411 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030744 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030509 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= 0.568495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288463 7.849488 2 0.549730 14.958923 3 0.568495 15.469545 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 -7.487746809797588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6435 % Double Excitation Contribution (+/-): 0.0033 % / 2.3533 % ||T1||/||T2|| : 6.4370 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 | 12 | | 0.977898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058440 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5834 % Double Excitation Contribution (+/-): 0.0047 % / 2.4119 % ||T1||/||T2|| : 6.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.777710 | | 4 1 | 3 2 | 14 | | -0.589832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046594 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047667 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043413 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043759 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037702 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034981 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.036049 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034133 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034049 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6730 % Double Excitation Contribution (+/-): 0.0041 % / 2.3229 % ||T1||/||T2|| : 6.4787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.594068 | | 4 1 | 3 2 | 14 | | 0.785520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036027 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037565 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.033590 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035106 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030855 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.043966 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045966 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039179 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042886 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037411 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030744 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030509 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= 0.549730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288463 7.849475 2 0.549730 14.958912 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.506512201867877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6435 % Double Excitation Contribution (+/-): 0.0033 % / 2.3533 % ||T1||/||T2|| : 6.4370 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 | 12 | | 0.977898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058441 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5834 % Double Excitation Contribution (+/-): 0.0047 % / 2.4119 % ||T1||/||T2|| : 6.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.777710 | | 4 1 | 3 2 | 14 | | -0.589832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046594 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047667 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043413 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043759 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037702 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034981 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.036049 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034133 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034049 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031091 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288457 7.849309 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.767785345960101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6435 % Double Excitation Contribution (+/-): 0.0033 % / 2.3533 % ||T1||/||T2|| : 6.4370 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 | 12 | | 0.977898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058441 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9863931622 Total MP2 energy: -8.0440168897 Total CC2 energy: -8.0441582074 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1372634 | 3.73513 | 30125.839 | 95.49 | | ^1A1 | 2 | 0.2240870 | 6.09772 | 49181.412 | 95.69 | | ^1A1 | 3 | 0.2394973 | 6.51705 | 52563.589 | 96.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1179374 | 3.20924 | 25884.263 | 99.47 | | ^3A1 | 2 | 0.2087588 | 5.68062 | 45817.255 | 99.26 | | ^3A1 | 3 | 0.2307133 | 6.27803 | 50635.723 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1734824 | 4.72070 | 38074.994 | 95.05 | | ^1B1 | 2 | 0.2508861 | 6.82696 | 55063.134 | 95.31 | | ^1B1 | 3 | 0.2981395 | 8.11279 | 65434.052 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1588807 | 4.32336 | 34870.283 | 99.37 | | ^3B1 | 2 | 0.2461086 | 6.69696 | 54014.602 | 98.92 | | ^3B1 | 3 | 0.2830545 | 7.70231 | 62123.288 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1734824 | 4.72070 | 38074.994 | 95.05 | | ^1B2 | 2 | 0.2508861 | 6.82696 | 55063.134 | 95.31 | | ^1B2 | 3 | 0.2981395 | 8.11279 | 65434.052 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1588807 | 4.32336 | 34870.283 | 99.37 | | ^3B2 | 2 | 0.2461086 | 6.69696 | 54014.602 | 98.92 | | ^3B2 | 3 | 0.2830545 | 7.70231 | 62123.288 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2958075 | 8.04933 | 64922.250 | 95.31 | | ^1A2 | 2 | 0.5577843 | 15.17808 | 122419.500 | 94.59 | | ^1A2 | 3 | 0.5786108 | 15.74480 | 126990.401 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2968843 | 8.07863 | 65158.575 | 99.07 | | ^3A2 | 2 | 0.5590735 | 15.21316 | 122702.447 | 99.12 | | ^3A2 | 3 | 0.5771801 | 15.70587 | 126676.388 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9068947848 2 ^1A1 -7.8200712028 3 ^1A1 -7.8046608700 1 ^3A1 -7.9262208265 2 ^3A1 -7.8353994324 3 ^3A1 -7.8134448764 1 ^1B1 -7.8706757674 2 ^1B1 -7.7932721086 3 ^1B1 -7.7460187264 1 ^3B1 -7.8852775085 2 ^3B1 -7.7980495711 3 ^3B1 -7.7611036779 1 ^1B2 -7.8706757674 2 ^1B2 -7.7932721086 3 ^1B2 -7.7460187264 1 ^3B2 -7.8852775085 2 ^3B2 -7.7980495711 3 ^3B2 -7.7611036779 1 ^1A2 -7.7483506703 2 ^1A2 -7.4863739193 3 ^1A2 -7.4655473604 1 ^3A2 -7.7472738941 2 ^3A2 -7.4850847155 3 ^3A2 -7.4669781077 Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0441582074 Total CCSD energy: -8.0561164660 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1281659 | 3.48757 | 28129.170 | 90.11 | | ^1A1 | 2 | 0.2172784 | 5.91245 | 47687.100 | 91.29 | | ^1A1 | 3 | 0.2334052 | 6.35128 | 51226.519 | 91.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1141243 | 3.10548 | 25047.383 | 98.65 | | ^3A1 | 2 | 0.2046006 | 5.56747 | 44904.650 | 98.26 | | ^3A1 | 3 | 0.2259672 | 6.14888 | 49594.058 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1646858 | 4.48133 | 36144.362 | 89.97 | | ^1B1 | 2 | 0.2443579 | 6.64932 | 53630.370 | 90.93 | | ^1B1 | 3 | 0.2898905 | 7.88832 | 63623.618 | 90.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1522355 | 4.14254 | 33411.824 | 98.12 | | ^3B1 | 2 | 0.2404307 | 6.54245 | 52768.429 | 97.77 | | ^3B1 | 3 | 0.2764633 | 7.52295 | 60676.682 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1646858 | 4.48133 | 36144.362 | 89.97 | | ^1B2 | 2 | 0.2443579 | 6.64932 | 53630.370 | 90.93 | | ^1B2 | 3 | 0.2898905 | 7.88832 | 63623.618 | 90.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1522355 | 4.14254 | 33411.824 | 98.12 | | ^3B2 | 2 | 0.2404307 | 6.54245 | 52768.429 | 97.77 | | ^3B2 | 3 | 0.2764633 | 7.52295 | 60676.682 | 97.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2886223 | 7.85381 | 63345.265 | 90.76 | | ^1A2 | 2 | 0.5370258 | 14.61322 | 117863.539 | 53.84 | | ^1A2 | 3 | 0.5603795 | 15.24870 | 122989.084 | 73.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2884472 | 7.84905 | 63306.839 | 97.67 | | ^3A2 | 2 | 0.5497612 | 14.95976 | 120658.634 | 97.62 | | ^3A2 | 3 | 0.5685096 | 15.46993 | 124773.434 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9279505349 2 ^1A1 -7.8388380495 3 ^1A1 -7.8227112707 1 ^3A1 -7.9419921922 2 ^3A1 -7.8515158259 3 ^3A1 -7.8301493077 1 ^1B1 -7.8914306322 2 ^1B1 -7.8117585195 3 ^1B1 -7.7662259315 1 ^3B1 -7.9038809939 2 ^3B1 -7.8156858117 3 ^3B1 -7.7796531605 1 ^1B2 -7.8914306322 2 ^1B2 -7.8117585195 3 ^1B2 -7.7662259315 1 ^3B2 -7.9038809939 2 ^3B2 -7.8156858117 3 ^3B2 -7.7796531605 1 ^1A2 -7.7674942011 2 ^1A2 -7.5190906622 3 ^1A2 -7.4957369615 1 ^3A2 -7.7676692819 2 ^3A2 -7.5063552728 3 ^3A2 -7.4876068626 Total SCF energy: -7.9863931622 Total RSTAR energy: -8.0561164660 Total CC3 energy: -8.0562421362 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1278884 | 3.48002 | 28068.249 | 89.91 | | ^1A1 | 2 | 0.2172799 | 5.91249 | 47687.435 | 91.21 | | ^1A1 | 3 | 0.2333567 | 6.34996 | 51215.870 | 91.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1140938 | 3.10465 | 25040.693 | 98.63 | | ^3A1 | 2 | 0.2046339 | 5.56837 | 44911.940 | 98.24 | | ^3A1 | 3 | 0.2259707 | 6.14898 | 49594.841 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1645598 | 4.47790 | 36116.701 | 89.82 | | ^1B1 | 2 | 0.2442993 | 6.64772 | 53617.506 | 90.81 | | ^1B1 | 3 | 0.2898939 | 7.88841 | 63624.349 | 90.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1521941 | 4.14141 | 33402.742 | 98.09 | | ^3B1 | 2 | 0.2404201 | 6.54216 | 52766.114 | 97.74 | | ^3B1 | 3 | 0.2764675 | 7.52306 | 60677.603 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1645598 | 4.47790 | 36116.701 | 89.82 | | ^1B2 | 2 | 0.2442993 | 6.64772 | 53617.506 | 90.81 | | ^1B2 | 3 | 0.2898939 | 7.88841 | 63624.349 | 90.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1521941 | 4.14141 | 33402.742 | 98.09 | | ^3B2 | 2 | 0.2404201 | 6.54216 | 52766.114 | 97.74 | | ^3B2 | 3 | 0.2764675 | 7.52306 | 60677.603 | 97.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2886218 | 7.85380 | 63345.170 | 90.66 | | ^1A2 | 2 | 0.5353571 | 14.56781 | 117497.298 | 49.03 | | ^1A2 | 3 | 0.5596690 | 15.22937 | 122833.142 | 73.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2884568 | 7.84931 | 63308.947 | 97.64 | | ^3A2 | 2 | 0.5497299 | 14.95891 | 120651.774 | 97.58 | | ^3A2 | 3 | 0.5684953 | 15.46954 | 124770.301 | 97.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9283537818 2 ^1A1 -7.8389621940 3 ^1A1 -7.8228854595 1 ^3A1 -7.9421483414 2 ^3A1 -7.8516082811 3 ^3A1 -7.8302714128 1 ^1B1 -7.8916823348 2 ^1B1 -7.8119428001 3 ^1B1 -7.7663482702 1 ^3B1 -7.9040480417 2 ^3B1 -7.8158220286 3 ^3B1 -7.7797746314 1 ^1B2 -7.8916823348 2 ^1B2 -7.8119428001 3 ^1B2 -7.7663482702 1 ^3B2 -7.9040480417 2 ^3B2 -7.8158220286 3 ^3B2 -7.7797746314 1 ^1A2 -7.7676203004 2 ^1A2 -7.5208850505 3 ^1A2 -7.4965731570 1 ^3A2 -7.7677853460 2 ^3A2 -7.5065122019 3 ^3A2 -7.4877468098 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2088.523 535.138 Date and time (Linux) : Sat Jan 18 07:49:49 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 51 seconds Total wall time used in DALTON: 8 minutes 56 seconds Date and time (Linux) : Sat Jan 18 07:49:49 2020 Host name : nazare094.cluster