************************************************************************ *************** 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 07:26:53 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.200 ******************************************************************* *********** 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 -0.15072478 Isotope 1 1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.355351 0.000000 1.000000 0.000000 IC 0.355351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1422194.98 MHz ( 47.439318 cm-1) @ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213 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 1.54 seconds Total CPU time used in HERMIT: 1.77 seconds Total wall time used in HERMIT: 0.57 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 -2.600267 -0.480772 -0.151549 -0.071412 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 07:26:54 2020 Host name : cribbar001 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.82 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -7.42476596086 1.74D+00 -7.42D+00 2 0 0 0 Virial theorem: -V/T = 1.804884 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.50719537625 2.82D-01 -8.24D-02 2 0 0 0 Virial theorem: -V/T = 1.859436 @ MULPOP Li -0.06; H 0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.51636252496 8.01D-02 -9.17D-03 2 0 0 0 Virial theorem: -V/T = 1.865012 @ MULPOP Li -0.03; H 0.03; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.51877789416 3.71D-02 -2.42D-03 2 0 0 0 Virial theorem: -V/T = 1.866447 @ MULPOP Li 0.05; H -0.05; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.51976808355 9.53D-03 -9.90D-04 2 0 0 0 Virial theorem: -V/T = 1.867032 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 6 -7.51985840531 2.08D-03 -9.03D-05 2 0 0 0 Virial theorem: -V/T = 1.867046 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 7 -7.51986273286 2.87D-04 -4.33D-06 2 0 0 0 Virial theorem: -V/T = 1.867081 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 8 -7.51986276594 4.23D-05 -3.31D-08 2 0 0 0 Virial theorem: -V/T = 1.867077 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 9 -7.51986276649 4.84D-06 -5.49D-10 2 0 0 0 Virial theorem: -V/T = 1.867077 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 10 -7.51986276650 9.52D-07 -9.58D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.519862766502 9.52D-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 -2.61175534 -0.29059419 -0.00160447 0.04913455 0.05409472 0.14728078 0.17155199 0.17610863 0.18230325 0.35533872 0.39467858 0.44840503 0.45924515 0.46244841 0.50757974 0.68832471 0.80239482 0.93400397 0.99521833 1.03836925 1.18229410 1.23899499 2 B1 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933 0.49527009 0.50448405 0.58202123 0.97203795 1.12805686 1.23737123 1.25125973 1.27832461 1.35176020 1.81754682 2.00169695 2.92306902 3.57486772 4.70761668 5.76148010 3 B2 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933 0.49527009 0.50448405 0.58202123 0.97203795 1.12805686 1.23737123 1.25125973 1.27832461 1.35176020 1.81754682 2.00169695 2.92306902 3.57486772 4.70761668 5.76148010 4 A2 0.17155199 0.45924515 0.50757974 0.99521833 1.23899499 1.25164664 1.31769853 1.95612559 3.18403015 6.28555636 8.86106496 E(LUMO) : -0.00160447 au (symmetry 1) - E(HOMO) : -0.29059419 au (symmetry 1) ------------------------------------------ gap : 0.28898973 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.500 0.432 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.519862766502 @ Nuclear repulsion: 2.500000000000 @ Electronic energy: -10.019862766502 @ Final gradient norm: 0.000000952121 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 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 0.9954 0.0458 -0.0089 0.0085 0.0270 -0.0801 -0.0000 2 Li :s 0.0148 0.5046 0.0239 -0.0389 -0.0359 -0.0219 -0.0000 3 Li :s 0.1477 -0.0070 13.5242 9.6009 44.9045 52.0928 -0.0000 4 Li :s 0.1795 0.4399 -20.7846 -33.0618 -67.1951 -91.4103 0.0000 5 Li :s -0.0058 0.0167 2.5999 3.8269 5.9506 5.5146 -0.0000 6 Li :pz 0.0413 0.2001 -0.0730 -0.0491 0.0561 -0.0084 -0.0000 7 Li :pz 0.0156 0.0130 -0.3005 -2.5463 0.1165 -6.2915 0.0000 8 Li :pz -0.0001 0.0593 0.2388 -1.6795 2.0403 -0.5485 -0.0000 9 Li :pz -0.0001 0.0027 -0.5449 1.4233 -1.0546 0.5276 0.0000 10 Li :dxx -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 0.4100 11 Li :dyy -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 -0.4100 12 Li :dzz -0.0036 -0.0056 -0.0828 0.0982 -0.3183 -0.3540 0.0000 13 Li :dxx -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 -1.8354 14 Li :dyy -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 1.8354 15 Li :dzz -0.0451 0.0101 0.5725 0.1558 1.9280 2.9720 -0.0000 16 Li :dxx -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 0.9090 17 Li :dyy -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 -0.9090 18 Li :dzz -0.0282 -0.0316 2.5890 3.2506 8.1391 12.4787 -0.0000 19 Li :fxxz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 0.0138 20 Li :fyyz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 -0.0138 21 Li :fzzz -0.0006 0.0109 0.0392 0.0927 0.0990 0.3979 -0.0000 22 Li :fxxz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 -0.0421 23 Li :fyyz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 0.0421 24 Li :fzzz -0.0022 0.0112 0.1518 0.0097 0.4167 1.2542 -0.0000 25 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 0.1397 26 Li :g500 0.0014 -0.0009 -0.0159 0.0085 -0.0297 -0.1174 -0.0000 27 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 0.1398 28 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 -0.1397 29 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 -0.1398 30 Li :g500 0.0005 -0.0019 -0.0171 0.0173 -0.0762 -0.0524 0.0000 31 H :s 0.3561 0.8744 -0.1696 -0.1365 0.1860 0.1621 0.0000 32 H :s -0.1006 -0.0155 0.0947 0.0551 0.1881 0.5969 -0.0000 33 H :s -0.2297 -0.0814 0.7172 1.1306 1.6201 7.7036 -0.0000 34 H :s -0.0853 -0.0699 -3.9204 7.3725 -12.8618 -17.6909 0.0000 35 H :pz -0.0259 0.0044 0.0048 0.0491 -0.0036 0.1089 -0.0000 36 H :pz 0.0553 -0.0234 -0.0181 -0.1964 -0.0087 -0.4645 0.0000 37 H :pz 0.0241 0.0145 -0.1587 -0.3448 -0.3969 -1.1267 0.0000 41 H :dxx -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 -0.0004 42 H :dyy -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 0.0004 43 H :dzz -0.0127 -0.0042 0.0156 0.0223 0.0323 0.0810 -0.0000 44 H :fxxz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 -0.0002 45 H :fyyz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 0.0002 46 H :fzzz -0.0050 0.0019 0.0011 0.0171 -0.0014 0.0389 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0604 0.1224 0.2262 0.0713 -0.2179 2 Li :s 0.2118 0.2983 0.5898 0.2308 -0.2298 3 Li :s 76.4088 -13.4558-110.6545 47.4293 0.4887 4 Li :s -96.7579 -27.0453 160.6390 10.3696 29.1814 5 Li :s 5.5645 2.6510 -6.6342 -1.3004 -1.9165 6 Li :pz -0.1303 0.0251 0.0592 0.1950 -0.0014 7 Li :pz 2.2651 -3.3753 11.4007 5.8597 -4.7160 8 Li :pz 4.0394 -4.5339 -2.6288 5.5444 1.3170 9 Li :pz -1.0517 1.0457 0.1956 -0.8541 -0.0453 10 Li :dxx 0.0732 0.1528 -0.8014 -0.1012 -0.2781 11 Li :dyy 0.0732 0.1528 -0.8014 -0.1012 -0.2781 12 Li :dzz -0.7123 0.7784 1.8327 -2.9939 -0.8645 13 Li :dxx 0.8866 -1.2896 -5.8506 1.0365 4.8072 14 Li :dyy 0.8866 -1.2896 -5.8506 1.0365 4.8072 15 Li :dzz 3.8097 -2.4146 -10.7145 10.4859 2.6080 16 Li :dxx 11.8644 2.8736 -21.3867 -0.2803 -3.4568 17 Li :dyy 11.8644 2.8736 -21.3867 -0.2803 -3.4568 18 Li :dzz 12.4935 0.5700 -23.7743 1.3478 -1.0316 19 Li :fxxz 0.1639 -0.1800 -1.2121 0.1997 0.6126 20 Li :fyyz 0.1639 -0.1800 -1.2121 0.1997 0.6126 21 Li :fzzz 0.0854 0.0254 -0.8391 -0.1735 0.2505 22 Li :fxxz 0.4233 -0.7014 -3.1512 1.6885 1.6388 23 Li :fyyz 0.4233 -0.7014 -3.1512 1.6885 1.6388 24 Li :fzzz 0.6559 -0.9192 -3.4902 1.8293 1.9114 25 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930 26 Li :g500 0.0207 0.1208 -0.0555 0.0378 -0.3861 27 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559 28 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930 29 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559 30 Li :g500 -0.1851 0.1547 0.4207 -0.7925 -0.1000 31 H :s -0.1846 0.2136 0.1498 0.3137 -0.2731 32 H :s 0.2625 -0.1833 -1.1269 -0.4627 0.6759 33 H :s 1.8664 -2.6231 -20.3872 8.5065 9.0963 34 H :s -28.6203 37.9477 66.6764 -71.8088 -37.5290 35 H :pz -0.0375 0.0648 -0.1799 -0.0763 0.0524 36 H :pz 0.1355 -0.2576 0.8130 0.2938 -0.2110 37 H :pz -0.5145 -0.4077 2.4517 1.3729 0.1057 41 H :dxx 0.0478 -0.0307 -0.1292 -0.0982 0.0903 42 H :dyy 0.0478 -0.0307 -0.1292 -0.0982 0.0903 43 H :dzz 0.0462 0.0285 -0.1370 -0.2088 0.0143 44 H :fxxz -0.0155 0.0259 -0.0611 -0.0307 0.0138 45 H :fyyz -0.0155 0.0259 -0.0611 -0.0307 0.0138 46 H :fzzz -0.0155 0.0217 -0.0640 -0.0222 0.0210 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0169 -0.0907 -0.0294 0.0832 -0.0101 -0.0000 -0.0124 2 Li :px -1.1784 -2.6371 -2.1835 -6.2955 0.9988 -0.0000 -5.6777 3 Li :px -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832 4 Li :px 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614 5 Li :dxz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179 6 Li :dxz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909 7 Li :dxz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229 8 Li :fxxx 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587 9 Li :fxyy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587 10 Li :fxzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426 11 Li :fxxx 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164 12 Li :fxyy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164 13 Li :fxzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528 14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692 15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692 16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935 17 H :px 0.0123 0.0112 0.0154 0.0335 -0.3363 -0.0000 -0.3287 18 H :px -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031 19 H :px 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266 20 H :dxz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018 21 H :dxz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 -0.0000 -0.0825 22 H :fxxx 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210 23 H :fxyy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210 24 H :fxzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187 Orbital 8 9 10 1 Li :px 0.3678 -0.0656 -0.2067 2 Li :px 16.7179 8.9060 33.2884 3 Li :px 3.3150 0.5261 2.6664 4 Li :px -0.7880 -0.0900 -0.5506 5 Li :dxz 3.4232 4.8664 6.6167 6 Li :dxz -2.6584 -13.0116 -2.9306 7 Li :dxz 0.1391 1.5185 0.0289 8 Li :fxxx -0.8727 -0.4849 -1.9655 9 Li :fxyy -0.8727 -0.4849 -1.9655 10 Li :fxzz 0.4437 0.0987 1.0769 11 Li :fxxx -1.9406 -0.7901 -2.9980 12 Li :fxyy -1.9406 -0.7901 -2.9980 13 Li :fxzz -2.0010 -0.7569 -3.3559 14 Li :g500 0.3432 1.2759 0.3956 15 Li :g500 0.3432 1.2759 0.3956 16 Li :g500 0.5939 1.4282 1.0520 17 H :px -0.0873 -0.2623 0.1902 18 H :px 0.3076 1.0239 -0.9195 19 H :px -7.7936 -4.5195 -15.7285 20 H :dxz -0.0264 -0.0065 -0.0371 21 H :dxz 0.3021 0.1016 0.5970 22 H :fxxx -0.0375 -0.0974 0.0665 23 H :fxyy -0.0375 -0.0974 0.0665 24 H :fxzz -0.0448 -0.1013 0.0472 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0169 -0.0907 -0.0294 0.0832 -0.0101 0.0000 -0.0124 2 Li :py -1.1784 -2.6371 -2.1835 -6.2955 0.9988 0.0000 -5.6777 3 Li :py -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832 4 Li :py 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614 5 Li :dyz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179 6 Li :dyz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909 7 Li :dyz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229 8 Li :fxxy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587 9 Li :fyyy 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587 10 Li :fyzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426 11 Li :fxxy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164 12 Li :fyyy 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164 13 Li :fyzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528 14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692 15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692 16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935 17 H :py 0.0123 0.0112 0.0154 0.0335 -0.3363 0.0000 -0.3287 18 H :py -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031 19 H :py 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266 20 H :dyz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018 21 H :dyz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 0.0000 -0.0825 22 H :fxxy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210 23 H :fyyy 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210 24 H :fyzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187 Orbital 8 9 10 1 Li :py 0.3678 -0.0656 -0.2067 2 Li :py 16.7179 8.9060 33.2884 3 Li :py 3.3150 0.5261 2.6664 4 Li :py -0.7880 -0.0900 -0.5506 5 Li :dyz 3.4232 4.8664 6.6167 6 Li :dyz -2.6584 -13.0116 -2.9306 7 Li :dyz 0.1391 1.5185 0.0289 8 Li :fxxy -0.8727 -0.4849 -1.9655 9 Li :fyyy -0.8727 -0.4849 -1.9655 10 Li :fyzz 0.4437 0.0987 1.0769 11 Li :fxxy -1.9406 -0.7901 -2.9980 12 Li :fyyy -1.9406 -0.7901 -2.9980 13 Li :fyzz -2.0010 -0.7569 -3.3559 14 Li :g500 0.3432 1.2759 0.3956 15 Li :g500 0.3432 1.2759 0.3956 16 Li :g500 0.5939 1.4282 1.0520 17 H :py -0.0873 -0.2623 0.1902 18 H :py 0.3076 1.0239 -0.9195 19 H :py -7.7936 -4.5195 -15.7285 20 H :dyz -0.0264 -0.0065 -0.0371 21 H :dyz 0.3021 0.1016 0.5970 22 H :fxxy -0.0375 -0.0974 0.0665 23 H :fyyy -0.0375 -0.0974 0.0665 24 H :fyzz -0.0448 -0.1013 0.0472 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8200 1.5736 0.9934 3.0509 0.1264 0.0000 0.4389 2 Li :dxy 3.6708 -7.5562 -4.2735 -11.5426 0.3289 0.0000 -0.4716 3 Li :dxy -1.8181 1.5924 0.8628 1.4450 -0.0249 0.0000 0.0665 4 Li :fxyz -0.0276 -0.2573 0.4570 -0.2131 0.0596 0.0000 1.7700 5 Li :fxyz 0.0842 0.7223 -1.1378 0.1093 0.0535 -0.0000 -1.0797 6 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 0.2887 0.0213 7 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 -0.2887 0.0213 8 Li :g500 -0.2796 0.5452 0.3647 1.0626 0.6427 -0.0000 0.0935 9 H :dxy -0.0004 -0.0107 0.0140 -0.0050 0.0308 0.0000 0.0430 10 H :dxy 0.0008 0.0719 -0.1123 0.0648 -0.2241 0.0000 -0.2996 11 H :fxyz 0.0004 -0.0011 0.0040 -0.0086 -0.0114 -0.0000 0.0048 Orbital 8 9 10 1 Li :dxy -0.7728 -1.1103 0.0335 2 Li :dxy 10.1344 -1.7898 2.3553 3 Li :dxy -0.9766 0.1410 -0.2211 4 Li :fxyz 0.0321 -1.1962 0.0302 5 Li :fxyz -0.0075 0.5156 -0.0323 6 Li :g500 -1.1217 0.2717 -0.2601 7 Li :g500 -1.1217 0.2717 -0.2601 8 Li :g500 -1.1202 0.0021 -0.3332 9 H :dxy 0.0151 -0.1614 -0.1249 10 H :dxy -0.1273 1.9948 -0.1195 11 H :fxyz 0.0138 -0.0292 1.0549 Total CPU time used in SIRIUS : 1.53 seconds Total wall time used in SIRIUS : 0.46 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.6118 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.5507632360894927 Iter. 1: Coupled cluster CC2 energy : -7.5507609427612090 Iter. 2: Coupled cluster CC2 energy : -7.5508298319900167 Iter. 3: Coupled cluster CC2 energy : -7.5508329849967861 Iter. 4: Coupled cluster CC2 energy : -7.5508316989987740 Iter. 5: Coupled cluster CC2 energy : -7.5508325946066277 Iter. 6: Coupled cluster CC2 energy : -7.5508326439971531 Iter. 7: Coupled cluster CC2 energy : -7.5508326153112613 Iter. 8: Coupled cluster CC2 energy : -7.5508326176861864 CC2 energy converged to within 0.10D-07 is -7.550832617686 Final 2-norm of the CC vector function: 4.87504002D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5198627665 Total MP2 energy: -7.5507632361 Total CC2 energy: -7.5508326177 +--------------------------------------------+ ! 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: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1021650694 2.7800529570 2 0.2120523400 5.7702376952 3 0.2208152124 6.0086875838 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.448667548259938 @@ 1 2 -7.338780277729570 @@ 1 3 -7.330017405294555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8795 % Double Excitation Contribution : 3.1205 % ||T1||/||T2|| : 5.5719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.796125 | | 1 1 | 3 1 | 3 | | -0.511135 | | 1 1 | 6 1 | 6 | | 0.243939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060818 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.042789 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.069543 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.057746 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.043047 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.042606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196855 Printed all double excitations greater than 0.035330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1439 % Double Excitation Contribution : 4.8561 % ||T1||/||T2|| : 4.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.388194 | | 1 1 | 2 1 | 2 | | 0.678990 | | 1 1 | 3 1 | 3 | | 0.495721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044113 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.054233 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.056043 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072031 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061179 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.052359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6345 % Double Excitation Contribution : 4.3655 % ||T1||/||T2|| : 4.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.412264 | | 1 1 | 2 1 | 2 | | 0.652471 | | 1 1 | 3 1 | 3 | | -0.526396 | | 1 1 | 6 1 | 6 | | 0.246219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.052796 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.047253 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.053185 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.071464 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061193 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.043460 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.055948 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.049416 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.048305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041788 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0788371412 2.1452677394 2 0.1946356342 5.2963050223 3 0.2155769757 5.8661479134 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.471995476480576 @@ 1 2 -7.356196983519513 @@ 1 3 -7.335255641955316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5910 % Double Excitation Contribution (+/-): 0.0000 % / 0.4090 % ||T1||/||T2|| : 15.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.757763 | | 1 1 | 3 1 | 3 | | -0.515693 | | 1 1 | 6 1 | 6 | | 0.312586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.016698 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025780 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.014073 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.015878 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020343 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1899 % Double Excitation Contribution (+/-): 0.0000 % / 0.8101 % ||T1||/||T2|| : 11.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.815416 | | 1 1 | 4 1 | 4 | | -0.334432 | | 1 1 | 7 1 | 7 | | -0.343552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042050 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.021021 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.023875 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027811 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.018857 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.020176 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.018163 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7702 % Double Excitation Contribution (+/-): 0.0000 % / 1.2298 % ||T1||/||T2|| : 8.9619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.608200 | | 1 1 | 3 1 | 3 | | 0.700755 | | 1 1 | 6 1 | 6 | | -0.324462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025207 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.052571 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032810 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023420 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026728 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027722 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033083 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022179 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525692165 4.1516195698 2 0.2349630081 6.3936686888 3 0.2885703227 7.8523979217 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.398263401148350 @@ 2 2 -7.315869609575406 @@ 2 3 -7.262262295019584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5473 % Double Excitation Contribution : 4.4527 % ||T1||/||T2|| : 4.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.703463 | | 2 1 | 2 1 | 2 | | -0.624878 | | 2 1 | 4 1 | 4 | | 0.219696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068855 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049189 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042859 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065741 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047954 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056281 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1318 % Double Excitation Contribution : 4.8682 % ||T1||/||T2|| : 4.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.664700 | | 2 1 | 2 1 | 2 | | 0.640836 | | 2 1 | 4 1 | 4 | | -0.305945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074613 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068838 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075247 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055467 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055612 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052644 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.958804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.073018 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070018 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044465 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084995 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.050530 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.071871 | | 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.048588 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071311 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.044082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206407346 3.2828013797 2 0.2265342470 6.1643104312 3 0.2797923811 7.6135379805 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.430191883118580 @@ 2 2 -7.324298370710357 @@ 2 3 -7.271040236609783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5587 % Double Excitation Contribution (+/-): 0.0000 % / 0.4413 % ||T1||/||T2|| : 15.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.576090 | | 2 1 | 2 1 | 2 | | 0.671508 | | 2 1 | 3 1 | 3 | | 0.246593 | | 2 1 | 4 1 | 4 | | -0.351777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017417 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015635 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.019819 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014220 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016947 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.013690 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017136 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.013286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.0000 % / 1.2114 % ||T1||/||T2|| : 9.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802474 | | 2 1 | 2 1 | 2 | | 0.457810 | | 2 1 | 4 1 | 4 | | -0.321077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040845 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033353 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026968 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041589 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025599 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.030223 | | 2 1 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.022221 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0741 % Double Excitation Contribution (+/-): 0.0000 % / 0.9259 % ||T1||/||T2|| : 10.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.339012 | | 2 1 | 3 1 | 3 | | 0.915665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019549 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.036878 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026621 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023424 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.035159 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.021160 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.022268 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019244 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525692165 4.1516195698 2 0.2349630081 6.3936686888 3 0.2885703227 7.8523979217 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.398263401148351 @@ 3 2 -7.315869609575399 @@ 3 3 -7.262262295019573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5473 % Double Excitation Contribution : 4.4527 % ||T1||/||T2|| : 4.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.703463 | | 3 1 | 2 1 | 2 | | -0.624878 | | 3 1 | 4 1 | 4 | | 0.219696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068855 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049189 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042859 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065741 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047954 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056281 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1318 % Double Excitation Contribution : 4.8682 % ||T1||/||T2|| : 4.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.664700 | | 3 1 | 2 1 | 2 | | 0.640836 | | 3 1 | 4 1 | 4 | | -0.305945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074613 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068838 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075247 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055467 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055612 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052644 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.958804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.073018 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070018 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.044465 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084995 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.050530 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.071871 | | 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.048588 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071311 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.044082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206407346 3.2828013797 2 0.2265342470 6.1643104312 3 0.2797923811 7.6135379805 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.430191883118581 @@ 3 2 -7.324298370710349 @@ 3 3 -7.271040236609773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5587 % Double Excitation Contribution (+/-): 0.0000 % / 0.4413 % ||T1||/||T2|| : 15.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.576090 | | 3 1 | 2 1 | 2 | | 0.671508 | | 3 1 | 3 1 | 3 | | 0.246593 | | 3 1 | 4 1 | 4 | | -0.351777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017417 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015635 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.019819 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014220 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.016947 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.013690 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017136 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.013286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.0000 % / 1.2114 % ||T1||/||T2|| : 9.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802474 | | 3 1 | 2 1 | 2 | | 0.457810 | | 3 1 | 4 1 | 4 | | -0.321077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040845 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033353 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026968 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041589 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025599 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.030223 | | 3 1 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.022221 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0741 % Double Excitation Contribution (+/-): 0.0000 % / 0.9259 % ||T1||/||T2|| : 10.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.339012 | | 3 1 | 3 1 | 3 | | 0.915665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019549 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.036878 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.026621 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023424 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.035159 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.021160 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.022268 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019244 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2821851598 7.6786488006 2 0.5357915625 14.5796300630 3 0.5620411035 15.2939164090 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.268647457926865 @@ 4 2 -7.015041055209270 @@ 4 3 -6.988791514191296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0418 % Double Excitation Contribution : 4.9582 % ||T1||/||T2|| : 4.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.963192 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.087600 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.067575 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.054118 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.091710 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.053065 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.052661 | | 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | 0.050540 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5103 % Double Excitation Contribution : 5.4897 % ||T1||/||T2|| : 4.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.851467 | | 4 1 | 3 1 | 3 | | -0.435777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.059984 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.068503 | | 4 1 1 1 | 2 5 1 1 | 2 5 | 622 | 0.047811 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.066474 | | 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.047721 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.051742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0847 % Double Excitation Contribution : 4.9153 % ||T1||/||T2|| : 4.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.457980 | | 4 1 | 3 1 | 3 | | -0.856406 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.056291 | | 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.047450 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.064257 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.047797 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.057238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195023 Printed all double excitations greater than 0.044341 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 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 0.2832245585 7.7069322782 2 0.5359470337 14.5838606515 3 0.5611538275 15.2697724009 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.267608059215392 @@ 4 2 -7.014885583939607 @@ 4 3 -6.989678790190208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0517 % Double Excitation Contribution (+/-): 0.0000 % / 0.9483 % ||T1||/||T2|| : 10.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.981931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.038384 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.031335 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.024173 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.039753 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.025113 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.027382 | | 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | -0.022280 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1407 % Double Excitation Contribution (+/-): 0.0000 % / 0.8593 % ||T1||/||T2|| : 10.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.828751 | | 4 1 | 3 1 | 3 | | 0.520555 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029489 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.022940 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.031234 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.018755 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.023983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1711 % Double Excitation Contribution (+/-): 0.0000 % / 0.8289 % ||T1||/||T2|| : 10.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.533564 | | 4 1 | 3 1 | 3 | | -0.836276 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.020880 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.022407 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.027451 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.021463 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.027809 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019106 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.025919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018209 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.5508326176861864 Iter. 1: Coupled cluster CCSD energy : -7.5565361460385700 Iter. 2: Coupled cluster CCSD energy : -7.5604030387784817 Iter. 3: Coupled cluster CCSD energy : -7.5605457220767391 Iter. 4: Coupled cluster CCSD energy : -7.5606691669376920 Iter. 5: Coupled cluster CCSD energy : -7.5607160613614353 Iter. 6: Coupled cluster CCSD energy : -7.5607162876905560 Iter. 7: Coupled cluster CCSD energy : -7.5607188897148045 Iter. 8: Coupled cluster CCSD energy : -7.5607229012876322 Iter. 9: Coupled cluster CCSD energy : -7.5607224643876227 Iter. 10: Coupled cluster CCSD energy : -7.5607222995295533 Iter. 11: Coupled cluster CCSD energy : -7.5607222018385771 Iter. 12: Coupled cluster CCSD energy : -7.5607222449925473 Iter. 13: Coupled cluster CCSD energy : -7.5607222735902466 Iter. 14: Coupled cluster CCSD energy : -7.5607222769414664 CCSD energy converged to within 0.10D-07 is -7.560722276941 Final 2-norm of the CC vector function: 3.34959488D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5198627665 Total RSTAR energy: -7.5508326177 Total CCSD energy: -7.5607222769 +--------------------------------------------+ ! 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: 1700 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 0.0939414141 2.5562759130 2 0.2040388969 5.5521808179 3 0.2140329535 5.8241329321 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.466780862817015 @@ 1 2 -7.356683380021697 @@ 1 3 -7.346689323411007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9907 % Double Excitation Contribution : 10.0093 % ||T1||/||T2|| : 2.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768577 | | 1 1 | 3 1 | 3 | | -0.492153 | | 1 1 | 6 1 | 6 | | 0.233935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.063275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8048 % Double Excitation Contribution : 11.1952 % ||T1||/||T2|| : 2.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.286960 | | 1 1 | 2 1 | 2 | | 0.750280 | | 1 1 | 3 1 | 3 | | 0.390133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.188473 Printed all double excitations greater than 0.066919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0660 % Double Excitation Contribution : 9.9340 % ||T1||/||T2|| : 3.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.466391 | | 1 1 | 2 1 | 2 | | 0.501532 | | 1 1 | 3 1 | 3 | | -0.585596 | | 1 1 | 6 1 | 6 | | 0.269172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063036 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.0785783832 2.1382265746 2 0.1893291637 5.1519086162 3 0.2093579140 5.6969186344 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.482143893788681 @@ 1 2 -7.371393113220296 @@ 1 3 -7.351364362973114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.0000 % / 1.1349 % ||T1||/||T2|| : 9.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765788 | | 1 1 | 3 1 | 3 | | -0.515612 | | 1 1 | 6 1 | 6 | | 0.301958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6327 % Double Excitation Contribution (+/-): 0.0000 % / 2.3673 % ||T1||/||T2|| : 6.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.829102 | | 1 1 | 4 1 | 4 | | -0.321222 | | 1 1 | 7 1 | 7 | | -0.341897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1282 % Double Excitation Contribution (+/-): 0.0000 % / 2.8718 % ||T1||/||T2|| : 5.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.600315 | | 1 1 | 3 1 | 3 | | 0.694919 | | 1 1 | 6 1 | 6 | | -0.333904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1426650713 3.8821140691 2 0.2281769152 6.2090097084 3 0.2783830109 7.5751870679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.418057205618851 @@ 2 2 -7.332545361703154 @@ 2 3 -7.282339266012248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.668529 | | 2 1 | 2 1 | 2 | | -0.605650 | | 2 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653517 | | 2 1 | 2 1 | 2 | | 0.610426 | | 2 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3424 % Double Excitation Contribution : 11.6576 % ||T1||/||T2|| : 2.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187981 Printed all double excitations greater than 0.068287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1177413510 3.2039051387 2 0.2204938053 5.9999416507 3 0.2710267748 7.3750137014 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.442980925967735 @@ 2 2 -7.340228471686641 @@ 2 3 -7.289695502099439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587691 | | 2 1 | 2 1 | 2 | | 0.665416 | | 2 1 | 3 1 | 3 | | 0.240252 | | 2 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777558 | | 2 1 | 2 1 | 2 | | 0.478740 | | 2 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution (+/-): 0.0000 % / 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.310467 | | 2 1 | 3 1 | 3 | | 0.915614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1426650713 3.8821140691 2 0.2281769152 6.2090097084 3 0.2783830109 7.5751870679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.418057205618851 @@ 3 2 -7.332545361703165 @@ 3 3 -7.282339266012265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.668529 | | 3 1 | 2 1 | 2 | | -0.605650 | | 3 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653517 | | 3 1 | 2 1 | 2 | | 0.610426 | | 3 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3424 % Double Excitation Contribution : 11.6576 % ||T1||/||T2|| : 2.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187981 Printed all double excitations greater than 0.068287 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1177413510 3.2039051387 2 0.2204938053 5.9999416507 3 0.2710267748 7.3750137014 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.442980925967735 @@ 3 2 -7.340228471686649 @@ 3 3 -7.289695502099448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587691 | | 3 1 | 2 1 | 2 | | 0.665416 | | 3 1 | 3 1 | 3 | | 0.240252 | | 3 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777558 | | 3 1 | 2 1 | 2 | | 0.478740 | | 3 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution (+/-): 0.0000 % / 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.310467 | | 3 1 | 3 1 | 3 | | 0.915614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.2730794561 7.4308699996 2 0.4433589831 12.0644116330 3 0.5327457929 14.4967504559 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.287642820847164 @@ 4 2 -7.117363293807381 @@ 4 3 -7.027976484076172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2360 % Double Excitation Contribution : 11.7640 % ||T1||/||T2|| : 2.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.926677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187868 Printed all double excitations greater than 0.068597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0681 % Double Excitation Contribution : 90.9319 % ||T1||/||T2|| : 0.3158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.098233 | | 4 1 | 2 1 | 2 | | 0.166398 | | 4 1 | 3 1 | 3 | | 0.217912 | | 4 1 | 4 1 | 4 | | -0.063020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8607 Printed all single excitations greater than 0.060227 Printed all double excitations greater than 0.190716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5692 % Double Excitation Contribution : 22.4308 % ||T1||/||T2|| : 1.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.802318 | | 4 1 | 3 1 | 3 | | -0.331378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 | | 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.176147 Printed all double excitations greater than 0.094722 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.2735605666 7.4439616822 2 0.4388307817 11.9411930053 3 0.5270285439 14.3411761983 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.287161710350778 @@ 4 2 -7.121891495194036 @@ 4 3 -7.033693733019315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution (+/-): 0.0000 % / 2.9099 % ||T1||/||T2|| : 5.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1509 % Double Excitation Contribution (+/-): 0.0000 % / 2.8491 % ||T1||/||T2|| : 5.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.833880 | | 4 1 | 3 1 | 3 | | 0.495033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033759 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.5607222769414664 Iter. 1: Coupled cluster CC3 energy : -7.5607222757432870 CC3 energy converged to within 0.10D-07 is -7.560722275743 Final 2-norm of the CC vector function: 1.51257891D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5198627665 Total RSTAR energy: -7.5607222769 Total CC3 energy: -7.5607222757 +--------------------------------------------+ ! 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: 1700 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= 0.214033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0939414198 2.5562760685 2 0.2040389000 5.5521809015 3 0.2140329572 5.8241330313 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.466780855901508 @@ 1 2 -7.356683375750004 @@ 1 3 -7.346689318566686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9907 % Double Excitation Contribution : 10.0093 % ||T1||/||T2|| : 2.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768577 | | 1 1 | 3 1 | 3 | | -0.492153 | | 1 1 | 6 1 | 6 | | 0.233935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.063275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8048 % Double Excitation Contribution : 11.1952 % ||T1||/||T2|| : 2.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.286960 | | 1 1 | 2 1 | 2 | | 0.750280 | | 1 1 | 3 1 | 3 | | 0.390133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.188473 Printed all double excitations greater than 0.066919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0660 % Double Excitation Contribution : 9.9340 % ||T1||/||T2|| : 3.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.466391 | | 1 1 | 2 1 | 2 | | 0.501532 | | 1 1 | 3 1 | 3 | | -0.585596 | | 1 1 | 6 1 | 6 | | 0.269172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063036 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= 0.214033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093941 2.556276 2 0.204039 5.552181 3 0.214033 5.824133 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 -7.346689318567440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9907 % Double Excitation Contribution : 10.0093 % ||T1||/||T2|| : 2.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768577 | | 1 1 | 3 1 | 3 | | -0.492153 | | 1 1 | 6 1 | 6 | | 0.233935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.063275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8048 % Double Excitation Contribution : 11.1952 % ||T1||/||T2|| : 2.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.286960 | | 1 1 | 2 1 | 2 | | 0.750280 | | 1 1 | 3 1 | 3 | | 0.390133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.188473 Printed all double excitations greater than 0.066919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0660 % Double Excitation Contribution : 9.9340 % ||T1||/||T2|| : 3.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.466391 | | 1 1 | 2 1 | 2 | | 0.501532 | | 1 1 | 3 1 | 3 | | -0.585596 | | 1 1 | 6 1 | 6 | | 0.269172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.070605 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.067595 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105158 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078836 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067583 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068468 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.086090 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063036 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= 0.204039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093941 2.556276 2 0.204039 5.552181 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 -7.356683375749227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9907 % Double Excitation Contribution : 10.0093 % ||T1||/||T2|| : 2.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768577 | | 1 1 | 3 1 | 3 | | -0.492153 | | 1 1 | 6 1 | 6 | | 0.233935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.063275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8048 % Double Excitation Contribution : 11.1952 % ||T1||/||T2|| : 2.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.286960 | | 1 1 | 2 1 | 2 | | 0.750280 | | 1 1 | 3 1 | 3 | | 0.390133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137772 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.071346 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104086 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.077987 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.093056 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.188473 Printed all double excitations greater than 0.066919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093941 2.556276 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.466780855901247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9907 % Double Excitation Contribution : 10.0093 % ||T1||/||T2|| : 2.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768577 | | 1 1 | 3 1 | 3 | | -0.492153 | | 1 1 | 6 1 | 6 | | 0.233935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.099803 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066674 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134964 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085994 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.104801 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.081622 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.064974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.063275 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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= 0.209358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0785783818 2.1382265384 2 0.1893291681 5.1519087362 3 0.2093579206 5.6969188137 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.482143893920176 @@ 1 2 -7.371393107611134 @@ 1 3 -7.351364355187032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.0000 % / 1.1349 % ||T1||/||T2|| : 9.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765788 | | 1 1 | 3 1 | 3 | | -0.515612 | | 1 1 | 6 1 | 6 | | 0.301958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6327 % Double Excitation Contribution (+/-): 0.0000 % / 2.3673 % ||T1||/||T2|| : 6.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.829102 | | 1 1 | 4 1 | 4 | | -0.321222 | | 1 1 | 7 1 | 7 | | -0.341897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1282 % Double Excitation Contribution (+/-): 0.0000 % / 2.8718 % ||T1||/||T2|| : 5.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.600315 | | 1 1 | 3 1 | 3 | | 0.694919 | | 1 1 | 6 1 | 6 | | -0.333904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033893 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= 0.209358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078578 2.138227 2 0.189329 5.151909 3 0.209358 5.696919 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 -7.351364355187268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.0000 % / 1.1349 % ||T1||/||T2|| : 9.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765788 | | 1 1 | 3 1 | 3 | | -0.515612 | | 1 1 | 6 1 | 6 | | 0.301958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6327 % Double Excitation Contribution (+/-): 0.0000 % / 2.3673 % ||T1||/||T2|| : 6.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.829102 | | 1 1 | 4 1 | 4 | | -0.321222 | | 1 1 | 7 1 | 7 | | -0.341897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1282 % Double Excitation Contribution (+/-): 0.0000 % / 2.8718 % ||T1||/||T2|| : 5.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.600315 | | 1 1 | 3 1 | 3 | | 0.694919 | | 1 1 | 6 1 | 6 | | -0.333904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.081357 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035389 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.058399 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.046800 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041791 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.038430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033893 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= 0.189329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078578 2.138227 2 0.189329 5.151909 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 -7.371393107611206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.0000 % / 1.1349 % ||T1||/||T2|| : 9.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765788 | | 1 1 | 3 1 | 3 | | -0.515612 | | 1 1 | 6 1 | 6 | | 0.301958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6327 % Double Excitation Contribution (+/-): 0.0000 % / 2.3673 % ||T1||/||T2|| : 6.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.829102 | | 1 1 | 4 1 | 4 | | -0.321222 | | 1 1 | 7 1 | 7 | | -0.341897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064634 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.050235 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034264 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.045447 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.050250 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030772 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.078578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078578 2.138227 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.482143893920174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.0000 % / 1.1349 % ||T1||/||T2|| : 9.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765788 | | 1 1 | 3 1 | 3 | | -0.515612 | | 1 1 | 6 1 | 6 | | 0.301958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025424 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037713 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021683 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026379 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022915 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036107 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.022351 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.021412 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.278383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426650726 3.8821141038 2 0.2281769163 6.2090097362 3 0.2783830119 7.5751870954 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.418057203146581 @@ 2 2 -7.332545359484346 @@ 2 3 -7.282339263803189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.668529 | | 2 1 | 2 1 | 2 | | -0.605650 | | 2 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653517 | | 2 1 | 2 1 | 2 | | 0.610426 | | 2 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3424 % Double Excitation Contribution : 11.6576 % ||T1||/||T2|| : 2.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187981 Printed all double excitations greater than 0.068287 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= 0.278383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142665 3.882114 2 0.228177 6.209010 3 0.278383 7.575187 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 -7.282339263803187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.668529 | | 2 1 | 2 1 | 2 | | -0.605650 | | 2 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653517 | | 2 1 | 2 1 | 2 | | 0.610426 | | 2 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3424 % Double Excitation Contribution : 11.6576 % ||T1||/||T2|| : 2.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.917648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187981 Printed all double excitations greater than 0.068287 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= 0.228177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142665 3.882114 2 0.228177 6.209010 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.332545359484347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.668529 | | 2 1 | 2 1 | 2 | | -0.605650 | | 2 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.653517 | | 2 1 | 2 1 | 2 | | 0.610426 | | 2 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142665 3.882114 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.418057203146581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.668529 | | 2 1 | 2 1 | 2 | | -0.605650 | | 2 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.271027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177413541 3.2039052251 2 0.2204938115 5.9999418203 3 0.2710267809 7.3750138650 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.442980921595315 @@ 2 2 -7.340228464255488 @@ 2 3 -7.289695494890978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587691 | | 2 1 | 2 1 | 2 | | 0.665416 | | 2 1 | 3 1 | 3 | | 0.240252 | | 2 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777558 | | 2 1 | 2 1 | 2 | | 0.478740 | | 2 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution (+/-): 0.0000 % / 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.310467 | | 2 1 | 3 1 | 3 | | 0.915614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 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= 0.271027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117741 3.203905 2 0.220494 5.999942 3 0.271027 7.375014 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 -7.289695494890979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587691 | | 2 1 | 2 1 | 2 | | 0.665416 | | 2 1 | 3 1 | 3 | | 0.240252 | | 2 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777558 | | 2 1 | 2 1 | 2 | | 0.478740 | | 2 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution (+/-): 0.0000 % / 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.310467 | | 2 1 | 3 1 | 3 | | 0.915614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 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= 0.220494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117741 3.203905 2 0.220494 5.999942 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.340228464255487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587691 | | 2 1 | 2 1 | 2 | | 0.665416 | | 2 1 | 3 1 | 3 | | 0.240252 | | 2 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.777558 | | 2 1 | 2 1 | 2 | | 0.478740 | | 2 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117741 3.203905 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.442980921595315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587691 | | 2 1 | 2 1 | 2 | | 0.665416 | | 2 1 | 3 1 | 3 | | 0.240252 | | 2 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.278383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426650726 3.8821141038 2 0.2281769163 6.2090097362 3 0.2783830119 7.5751870954 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.418057203146581 @@ 3 2 -7.332545359484339 @@ 3 3 -7.282339263803150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.668529 | | 3 1 | 2 1 | 2 | | -0.605650 | | 3 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653517 | | 3 1 | 2 1 | 2 | | 0.610426 | | 3 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3424 % Double Excitation Contribution : 11.6576 % ||T1||/||T2|| : 2.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187981 Printed all double excitations greater than 0.068287 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= 0.278383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142665 3.882114 2 0.228177 6.209010 3 0.278383 7.575187 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 -7.282339263803153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.668529 | | 3 1 | 2 1 | 2 | | -0.605650 | | 3 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653517 | | 3 1 | 2 1 | 2 | | 0.610426 | | 3 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3424 % Double Excitation Contribution : 11.6576 % ||T1||/||T2|| : 2.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.917648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.128931 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.090714 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.099648 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.111835 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.111295 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.097686 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.124862 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187981 Printed all double excitations greater than 0.068287 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= 0.228177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142665 3.882114 2 0.228177 6.209010 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.332545359484341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.668529 | | 3 1 | 2 1 | 2 | | -0.605650 | | 3 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0308 % Double Excitation Contribution : 10.9692 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.653517 | | 3 1 | 2 1 | 2 | | 0.610426 | | 3 1 | 4 1 | 4 | | -0.293360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093162 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066649 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081397 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.075270 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.069546 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092418 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.088038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.073614 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.066789 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | -0.075354 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066240 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142665 3.882114 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.418057203146581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2252 % Double Excitation Contribution : 11.7748 % ||T1||/||T2|| : 2.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.668529 | | 3 1 | 2 1 | 2 | | -0.605650 | | 3 1 | 4 1 | 4 | | 0.212062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101431 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.077717 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080584 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081850 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082766 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.097089 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.074371 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072995 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 50 | 0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.187857 Printed all double excitations greater than 0.068629 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.271027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177413541 3.2039052251 2 0.2204938115 5.9999418203 3 0.2710267809 7.3750138650 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.442980921595315 @@ 3 2 -7.340228464255482 @@ 3 3 -7.289695494890957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587691 | | 3 1 | 2 1 | 2 | | 0.665416 | | 3 1 | 3 1 | 3 | | 0.240252 | | 3 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777558 | | 3 1 | 2 1 | 2 | | 0.478740 | | 3 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution (+/-): 0.0000 % / 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.310467 | | 3 1 | 3 1 | 3 | | 0.915614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 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= 0.271027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117741 3.203905 2 0.220494 5.999942 3 0.271027 7.375014 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 -7.289695494890956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587691 | | 3 1 | 2 1 | 2 | | 0.665416 | | 3 1 | 3 1 | 3 | | 0.240252 | | 3 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777558 | | 3 1 | 2 1 | 2 | | 0.478740 | | 3 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution (+/-): 0.0000 % / 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.310467 | | 3 1 | 3 1 | 3 | | 0.915614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.066866 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.038903 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051291 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.050093 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.051412 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.038155 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.057576 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 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= 0.220494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117741 3.203905 2 0.220494 5.999942 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.340228464255483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587691 | | 3 1 | 2 1 | 2 | | 0.665416 | | 3 1 | 3 1 | 3 | | 0.240252 | | 3 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.0000 % / 2.8129 % ||T1||/||T2|| : 5.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.777558 | | 3 1 | 2 1 | 2 | | 0.478740 | | 3 1 | 4 1 | 4 | | -0.329622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.058272 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037128 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.046658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048037 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.050106 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.039400 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.055503 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.037006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117741 3.203905 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.442980921595315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2555 % Double Excitation Contribution (+/-): 0.0000 % / 1.7445 % ||T1||/||T2|| : 7.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587691 | | 3 1 | 2 1 | 2 | | 0.665416 | | 3 1 | 3 1 | 3 | | 0.240252 | | 3 1 | 4 1 | 4 | | -0.334949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035766 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026746 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030752 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.028573 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032629 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035550 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.031024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 50 | 0.027319 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.532746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2730794570 7.4308700250 2 0.4433589819 12.0644115990 3 0.5327457938 14.4967504821 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.287642818717573 @@ 4 2 -7.117363293859175 @@ 4 3 -7.027976481915592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2360 % Double Excitation Contribution : 11.7640 % ||T1||/||T2|| : 2.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.926677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187868 Printed all double excitations greater than 0.068597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0681 % Double Excitation Contribution : 90.9319 % ||T1||/||T2|| : 0.3158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.098233 | | 4 1 | 2 1 | 2 | | 0.166398 | | 4 1 | 3 1 | 3 | | 0.217912 | | 4 1 | 4 1 | 4 | | -0.063020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8607 Printed all single excitations greater than 0.060227 Printed all double excitations greater than 0.190716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5692 % Double Excitation Contribution : 22.4308 % ||T1||/||T2|| : 1.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.802318 | | 4 1 | 3 1 | 3 | | -0.331378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 | | 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.176147 Printed all double excitations greater than 0.094722 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= 0.532746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273079 7.430870 2 0.443359 12.064412 3 0.532746 14.496750 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 -7.027976481915597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2360 % Double Excitation Contribution : 11.7640 % ||T1||/||T2|| : 2.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.926677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187868 Printed all double excitations greater than 0.068597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0681 % Double Excitation Contribution : 90.9319 % ||T1||/||T2|| : 0.3158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.098233 | | 4 1 | 2 1 | 2 | | 0.166398 | | 4 1 | 3 1 | 3 | | 0.217912 | | 4 1 | 4 1 | 4 | | -0.063020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8607 Printed all single excitations greater than 0.060227 Printed all double excitations greater than 0.190716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5692 % Double Excitation Contribution : 22.4308 % ||T1||/||T2|| : 1.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.802318 | | 4 1 | 3 1 | 3 | | -0.331378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.142328 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146447 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096607 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146450 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.096610 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.127328 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095990 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.098995 | | 4 1 1 1 | 6 5 1 1 | 6 5 | 626 | 0.099413 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.096718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.176147 Printed all double excitations greater than 0.094722 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= 0.443359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273079 7.430870 2 0.443359 12.064412 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.117363293859176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2360 % Double Excitation Contribution : 11.7640 % ||T1||/||T2|| : 2.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.926677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187868 Printed all double excitations greater than 0.068597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0681 % Double Excitation Contribution : 90.9319 % ||T1||/||T2|| : 0.3158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.098233 | | 4 1 | 2 1 | 2 | | 0.166398 | | 4 1 | 3 1 | 3 | | 0.217912 | | 4 1 | 4 1 | 4 | | -0.063020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.193606 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.284798 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.207668 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.284798 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.394124 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.191448 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.262150 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.191448 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.207668 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.262150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8607 Printed all single excitations greater than 0.060227 Printed all double excitations greater than 0.190716 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273079 7.430870 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.287642818717573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2360 % Double Excitation Contribution : 11.7640 % ||T1||/||T2|| : 2.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.926677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.130468 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.085166 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.099383 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.109456 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.106511 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.084434 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.117357 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187868 Printed all double excitations greater than 0.068597 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.527029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2735605727 7.4439618484 2 0.4388307805 11.9411929727 3 0.5270285496 14.3411763517 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.287161703045502 @@ 4 2 -7.121891495194042 @@ 4 3 -7.033693726184637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution (+/-): 0.0000 % / 2.9099 % ||T1||/||T2|| : 5.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1509 % Double Excitation Contribution (+/-): 0.0000 % / 2.8491 % ||T1||/||T2|| : 5.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.833880 | | 4 1 | 3 1 | 3 | | 0.495033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033759 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= 0.527029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273561 7.443962 2 0.438831 11.941193 3 0.527029 14.341176 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 -7.033693726184632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution (+/-): 0.0000 % / 2.9099 % ||T1||/||T2|| : 5.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1509 % Double Excitation Contribution (+/-): 0.0000 % / 2.8491 % ||T1||/||T2|| : 5.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.833880 | | 4 1 | 3 1 | 3 | | 0.495033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.055797 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.035571 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.042209 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.046481 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | 0.044541 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.046970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033759 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= 0.438831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273561 7.443962 2 0.438831 11.941193 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 -7.121891495194042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution (+/-): 0.0000 % / 2.9099 % ||T1||/||T2|| : 5.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.206398 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.304037 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.222013 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 25 | 0.304037 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 26 | -0.422355 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 27 | -0.204419 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 28 | 0.282333 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 50 | -0.204420 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 73 | -0.222012 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 74 | 0.282333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273561 7.443962 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.287161703045503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution (+/-): 0.0000 % / 2.9099 % ||T1||/||T2|| : 5.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.068317 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.044279 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.052322 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.056501 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.056125 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.044152 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.061639 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.5198627665 Total MP2 energy: -7.5507632361 Total CC2 energy: -7.5508326177 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1021651 | 2.78005 | 22422.641 | 96.88 | | ^1A1 | 2 | 0.2120523 | 5.77024 | 46540.109 | 95.14 | | ^1A1 | 3 | 0.2208152 | 6.00869 | 48463.337 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0788371 | 2.14527 | 17302.752 | 99.59 | | ^3A1 | 2 | 0.1946356 | 5.29631 | 42717.584 | 99.19 | | ^3A1 | 3 | 0.2155770 | 5.86615 | 47313.677 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1525692 | 4.15162 | 33485.072 | 95.55 | | ^1B1 | 2 | 0.2349630 | 6.39367 | 51568.419 | 95.13 | | ^1B1 | 3 | 0.2885703 | 7.85240 | 63333.865 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1206407 | 3.28280 | 26477.581 | 99.56 | | ^3B1 | 2 | 0.2265342 | 6.16431 | 49718.520 | 98.79 | | ^3B1 | 3 | 0.2797924 | 7.61354 | 61407.329 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1525692 | 4.15162 | 33485.072 | 95.55 | | ^1B2 | 2 | 0.2349630 | 6.39367 | 51568.419 | 95.13 | | ^1B2 | 3 | 0.2885703 | 7.85240 | 63333.865 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1206407 | 3.28280 | 26477.581 | 99.56 | | ^3B2 | 2 | 0.2265342 | 6.16431 | 49718.520 | 98.79 | | ^3B2 | 3 | 0.2797924 | 7.61354 | 61407.329 | 99.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2821852 | 7.67865 | 61932.483 | 95.04 | | ^1A2 | 2 | 0.5357916 | 14.57963 | 117592.655 | 94.51 | | ^1A2 | 3 | 0.5620411 | 15.29392 | 123353.763 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2832246 | 7.70693 | 62160.605 | 99.05 | | ^3A2 | 2 | 0.5359470 | 14.58386 | 117626.777 | 99.14 | | ^3A2 | 3 | 0.5611538 | 15.26977 | 123159.028 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4486675483 2 ^1A1 -7.3387802777 3 ^1A1 -7.3300174053 1 ^3A1 -7.4719954765 2 ^3A1 -7.3561969835 3 ^3A1 -7.3352556420 1 ^1B1 -7.3982634011 2 ^1B1 -7.3158696096 3 ^1B1 -7.2622622950 1 ^3B1 -7.4301918831 2 ^3B1 -7.3242983707 3 ^3B1 -7.2710402366 1 ^1B2 -7.3982634011 2 ^1B2 -7.3158696096 3 ^1B2 -7.2622622950 1 ^3B2 -7.4301918831 2 ^3B2 -7.3242983707 3 ^3B2 -7.2710402366 1 ^1A2 -7.2686474579 2 ^1A2 -7.0150410552 3 ^1A2 -6.9887915142 1 ^3A2 -7.2676080592 2 ^3A2 -7.0148855839 3 ^3A2 -6.9896787902 Total SCF energy: -7.5198627665 Total RSTAR energy: -7.5508326177 Total CCSD energy: -7.5607222769 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0939414 | 2.55628 | 20617.757 | 89.99 | | ^1A1 | 2 | 0.2040389 | 5.55218 | 44781.361 | 88.80 | | ^1A1 | 3 | 0.2140330 | 5.82413 | 46974.803 | 90.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0785784 | 2.13823 | 17245.962 | 98.87 | | ^3A1 | 2 | 0.1893292 | 5.15191 | 41552.948 | 97.63 | | ^3A1 | 3 | 0.2093579 | 5.69692 | 45948.751 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 | | ^1B1 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 | | ^1B1 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1177414 | 3.20391 | 25841.239 | 98.26 | | ^3B1 | 2 | 0.2204938 | 5.99994 | 48392.796 | 97.19 | | ^3B1 | 3 | 0.2710268 | 7.37501 | 59483.501 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 | | ^1B2 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 | | ^1B2 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1177414 | 3.20391 | 25841.239 | 98.26 | | ^3B2 | 2 | 0.2204938 | 5.99994 | 48392.796 | 97.19 | | ^3B2 | 3 | 0.2710268 | 7.37501 | 59483.501 | 97.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2730795 | 7.43087 | 59934.012 | 88.24 | | ^1A2 | 2 | 0.4433590 | 12.06441 | 97306.048 | 9.07 | | ^1A2 | 3 | 0.5327458 | 14.49675 | 116924.185 | 77.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2735606 | 7.44396 | 60039.604 | 97.09 | | ^3A2 | 2 | 0.4388308 | 11.94119 | 96312.223 | 0.00 | | ^3A2 | 3 | 0.5270285 | 14.34118 | 115669.394 | 97.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4667808628 2 ^1A1 -7.3566833800 3 ^1A1 -7.3466893234 1 ^3A1 -7.4821438938 2 ^3A1 -7.3713931132 3 ^3A1 -7.3513643630 1 ^1B1 -7.4180572056 2 ^1B1 -7.3325453617 3 ^1B1 -7.2823392660 1 ^3B1 -7.4429809260 2 ^3B1 -7.3402284717 3 ^3B1 -7.2896955021 1 ^1B2 -7.4180572056 2 ^1B2 -7.3325453617 3 ^1B2 -7.2823392660 1 ^3B2 -7.4429809260 2 ^3B2 -7.3402284717 3 ^3B2 -7.2896955021 1 ^1A2 -7.2876428208 2 ^1A2 -7.1173632938 3 ^1A2 -7.0279764841 1 ^3A2 -7.2871617104 2 ^3A2 -7.1218914952 3 ^3A2 -7.0336937330 Total SCF energy: -7.5198627665 Total RSTAR energy: -7.5607222769 Total CC3 energy: -7.5607222757 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0939414 | 2.55628 | 20617.758 | 89.99 | | ^1A1 | 2 | 0.2040389 | 5.55218 | 44781.362 | 88.80 | | ^1A1 | 3 | 0.2140330 | 5.82413 | 46974.804 | 90.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0785784 | 2.13823 | 17245.961 | 98.87 | | ^3A1 | 2 | 0.1893292 | 5.15191 | 41552.949 | 97.63 | | ^3A1 | 3 | 0.2093579 | 5.69692 | 45948.752 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 | | ^1B1 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 | | ^1B1 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1177414 | 3.20391 | 25841.240 | 98.26 | | ^3B1 | 2 | 0.2204938 | 5.99994 | 48392.798 | 97.19 | | ^3B1 | 3 | 0.2710268 | 7.37501 | 59483.502 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1426651 | 3.88211 | 31311.364 | 88.23 | | ^1B2 | 2 | 0.2281769 | 6.20901 | 50079.044 | 89.03 | | ^1B2 | 3 | 0.2783830 | 7.57519 | 61098.008 | 88.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1177414 | 3.20391 | 25841.240 | 98.26 | | ^3B2 | 2 | 0.2204938 | 5.99994 | 48392.798 | 97.19 | | ^3B2 | 3 | 0.2710268 | 7.37501 | 59483.502 | 97.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2730795 | 7.43087 | 59934.013 | 88.24 | | ^1A2 | 2 | 0.4433590 | 12.06441 | 97306.048 | 9.07 | | ^1A2 | 3 | 0.5327458 | 14.49675 | 116924.186 | 77.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2735606 | 7.44396 | 60039.605 | 97.09 | | ^3A2 | 2 | 0.4388308 | 11.94119 | 96312.223 | 0.00 | | ^3A2 | 3 | 0.5270285 | 14.34118 | 115669.396 | 97.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4667808559 2 ^1A1 -7.3566833757 3 ^1A1 -7.3466893186 1 ^3A1 -7.4821438939 2 ^3A1 -7.3713931076 3 ^3A1 -7.3513643552 1 ^1B1 -7.4180572031 2 ^1B1 -7.3325453595 3 ^1B1 -7.2823392638 1 ^3B1 -7.4429809216 2 ^3B1 -7.3402284643 3 ^3B1 -7.2896954949 1 ^1B2 -7.4180572031 2 ^1B2 -7.3325453595 3 ^1B2 -7.2823392638 1 ^3B2 -7.4429809216 2 ^3B2 -7.3402284643 3 ^3B2 -7.2896954949 1 ^1A2 -7.2876428187 2 ^1A2 -7.1173632939 3 ^1A2 -7.0279764819 1 ^3A2 -7.2871617030 2 ^3A2 -7.1218914952 3 ^3A2 -7.0336937262 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1329.304 416.452 Date and time (Linux) : Sat Jan 18 07:33:51 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 13 seconds Total wall time used in DALTON: 6 minutes 58 seconds Date and time (Linux) : Sat Jan 18 07:33:51 2020 Host name : cribbar001