************************************************************************ *************** 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 07:21:17 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 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 1.94 seconds Total CPU time used in HERMIT: 2.18 seconds Total wall time used in HERMIT: 0.56 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 07:21:18 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.84 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 -9.59D-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 : 1.471 0.422 .-----------------------------------. | --- 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 07:21:18 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 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 : 1.57 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:21:18 2020 Host name : nazare095.cluster 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -7.5882698436242775 Iter. 1: Coupled cluster CC2 energy : -7.5882636239752399 Iter. 2: Coupled cluster CC2 energy : -7.5884539445439483 Iter. 3: Coupled cluster CC2 energy : -7.5884639805355310 Iter. 4: Coupled cluster CC2 energy : -7.5884565252486791 Iter. 5: Coupled cluster CC2 energy : -7.5884592288082002 Iter. 6: Coupled cluster CC2 energy : -7.5884598747877003 Iter. 7: Coupled cluster CC2 energy : -7.5884596508352127 Iter. 8: Coupled cluster CC2 energy : -7.5884596650706957 Iter. 9: Coupled cluster CC2 energy : -7.5884596693330542 CC2 energy converged to within 0.10D-07 is -7.588459669333 Final 2-norm of the CC vector function: 6.19751555D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5198627665 Total MP2 energy: -7.5882698436 Total CC2 energy: -7.5884596693 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0997974526 2.7156268262 2 0.2125220675 5.7830196319 3 0.2208666836 6.0100881879 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.488662216721698 @@ 1 2 -7.375937601831756 @@ 1 3 -7.367592985686421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8938 % Double Excitation Contribution : 3.1062 % ||T1||/||T2|| : 5.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.790142 | | 1 1 | 3 2 | 47 | | -0.515562 | | 1 1 | 6 2 | 50 | | 0.251618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.057226 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.042224 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.065443 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.057819 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.041439 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.042485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1388 % Double Excitation Contribution : 4.8612 % ||T1||/||T2|| : 4.4239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.403322 | | 1 1 | 2 2 | 46 | | 0.659344 | | 1 1 | 3 2 | 47 | | 0.507343 | | 1 1 | 6 2 | 50 | | -0.200350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.044598 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.094575 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055831 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.054262 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.070519 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.059306 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.051131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6078 % Double Excitation Contribution : 4.3922 % ||T1||/||T2|| : 4.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.407319 | | 1 1 | 2 2 | 46 | | 0.673970 | | 1 1 | 3 2 | 47 | | -0.500957 | | 1 1 | 6 2 | 50 | | 0.243294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.050254 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.046299 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.054756 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069329 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.063933 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.044123 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.057858 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.051418 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.046491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041915 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0774159415 2.1065949270 2 0.1955530184 5.3212683174 3 0.2155995173 5.8667613000 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.511043727874219 @@ 1 2 -7.392906650920618 @@ 1 3 -7.372860152061207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5545 % Double Excitation Contribution (+/-): 0.0135 % / 0.4321 % ||T1||/||T2|| : 14.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.753972 | | 1 1 | 3 2 | 47 | | -0.519146 | | 1 1 | 6 2 | 50 | | 0.317381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.016666 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025848 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.013921 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.016026 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020282 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.013350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1833 % Double Excitation Contribution (+/-): 0.0071 % / 0.8096 % ||T1||/||T2|| : 11.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.817084 | | 1 1 | 4 2 | 48 | | -0.336533 | | 1 1 | 7 2 | 51 | | -0.341209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.040786 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.020434 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.023160 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.028029 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.018661 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.020266 | | 1 1 1 1 | 8 2 2 2 | 52 46 | (-) 1372 | 0.018374 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.030568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7630 % Double Excitation Contribution (+/-): 0.0098 % / 1.2272 % ||T1||/||T2|| : 8.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.614471 | | 1 1 | 3 2 | 47 | | 0.693503 | | 1 1 | 6 2 | 50 | | -0.326941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025467 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050457 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033189 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.029010 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.023549 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.027080 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027273 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032915 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022244 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1515863807 4.1248752452 2 0.2348503590 6.3906033498 3 0.2891064445 7.8669865397 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.436873288669023 @@ 2 2 -7.353609310363010 @@ 2 3 -7.299353224800677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5935 % Double Excitation Contribution : 4.4065 % ||T1||/||T2|| : 4.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.694902 | | 2 1 | 2 2 | 26 | | -0.630587 | | 2 1 | 4 2 | 28 | | 0.229906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065737 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.048093 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064844 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047424 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.054757 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1360 % Double Excitation Contribution : 4.8640 % ||T1||/||T2|| : 4.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.673896 | | 2 1 | 2 2 | 26 | | 0.628456 | | 2 1 | 4 2 | 28 | | -0.310508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073236 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.069255 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076538 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055830 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.056607 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049490 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.049129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4164 % Double Excitation Contribution : 4.5836 % ||T1||/||T2|| : 4.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.958864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.070545 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069801 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.085363 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.050001 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.071599 | | 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048922 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071649 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.044244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 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: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204421627 3.2773979642 2 0.2269296106 6.1750688214 3 0.2803121268 7.6276809799 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.468017506635985 @@ 2 2 -7.361530058777715 @@ 2 3 -7.308147542575064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5378 % Double Excitation Contribution (+/-): 0.0100 % / 0.4521 % ||T1||/||T2|| : 14.6755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.572914 | | 2 1 | 2 2 | 26 | | 0.672680 | | 2 1 | 3 2 | 27 | | 0.243208 | | 2 1 | 4 2 | 28 | | -0.356204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016573 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015465 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019806 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.014066 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016912 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017330 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.0087 % / 1.2115 % ||T1||/||T2|| : 8.9977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.804598 | | 2 1 | 2 2 | 26 | | 0.453582 | | 2 1 | 4 2 | 28 | | -0.322784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039561 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033325 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026075 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041846 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.025334 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.030202 | | 2 1 1 1 | 4 2 1 2 | 4 46 | (-) 2164 | -0.022436 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0635 % Double Excitation Contribution (+/-): 0.0086 % / 0.9278 % ||T1||/||T2|| : 10.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.334786 | | 2 1 | 3 2 | 27 | | 0.917003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019504 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.035718 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026580 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022610 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035388 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.020862 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.022265 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019354 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1515863807 4.1248752452 2 0.2348503590 6.3906033498 3 0.2891064445 7.8669865397 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.436873288669024 @@ 3 2 -7.353609310363010 @@ 3 3 -7.299353224800663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5935 % Double Excitation Contribution : 4.4065 % ||T1||/||T2|| : 4.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.694902 | | 3 1 | 2 2 | 26 | | -0.630587 | | 3 1 | 4 2 | 28 | | 0.229906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065737 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.048093 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064844 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047424 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.054757 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1360 % Double Excitation Contribution : 4.8640 % ||T1||/||T2|| : 4.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.673896 | | 3 1 | 2 2 | 26 | | 0.628456 | | 3 1 | 4 2 | 28 | | -0.310508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073236 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.069255 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076538 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055830 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.056607 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049490 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.049129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4164 % Double Excitation Contribution : 4.5836 % ||T1||/||T2|| : 4.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.958864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.070545 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069801 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.085363 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.050001 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.071599 | | 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048922 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071649 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.044244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 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: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204421627 3.2773979642 2 0.2269296106 6.1750688214 3 0.2803121268 7.6276809799 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.468017506635987 @@ 3 2 -7.361530058777715 @@ 3 3 -7.308147542575053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5378 % Double Excitation Contribution (+/-): 0.0100 % / 0.4521 % ||T1||/||T2|| : 14.6755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.572914 | | 3 1 | 2 2 | 26 | | 0.672680 | | 3 1 | 3 2 | 27 | | 0.243208 | | 3 1 | 4 2 | 28 | | -0.356204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016573 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015465 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019806 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.014066 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016912 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017330 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.0087 % / 1.2115 % ||T1||/||T2|| : 8.9977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.804598 | | 3 1 | 2 2 | 26 | | 0.453582 | | 3 1 | 4 2 | 28 | | -0.322784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039561 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033325 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026075 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041846 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.025334 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.030202 | | 3 1 1 1 | 4 2 1 2 | 4 46 | (-) 2164 | -0.022436 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0635 % Double Excitation Contribution (+/-): 0.0086 % / 0.9278 % ||T1||/||T2|| : 10.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.334786 | | 3 1 | 3 2 | 27 | | 0.917003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019504 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.035718 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026580 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022610 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035388 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.020862 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.022265 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019354 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2827399084 7.6937442791 2 0.5358682371 14.5817164858 3 0.5626129378 15.3094768119 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.305719760927553 @@ 4 2 -7.052591432228159 @@ 4 3 -7.025846731536688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0519 % Double Excitation Contribution : 4.9481 % ||T1||/||T2|| : 4.3829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.963150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.084914 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.067340 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.052280 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091941 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.052371 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.052602 | | 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | 0.050893 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.067070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5478 % Double Excitation Contribution : 5.4522 % ||T1||/||T2|| : 4.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.855629 | | 4 1 | 3 2 | 14 | | -0.427488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.058979 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.066482 | | 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.047889 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.067076 | | 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.047035 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.052252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0787 % Double Excitation Contribution : 4.9213 % ||T1||/||T2|| : 4.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.450166 | | 4 1 | 3 2 | 14 | | -0.860466 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.054884 | | 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.047554 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.064838 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.047887 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.057786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2837922208 7.7223791561 2 0.5361108079 14.5883171716 3 0.5617090510 15.2848808014 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.304667448528023 @@ 4 2 -7.052348861480697 @@ 4 3 -7.026750618317804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.0084 % / 0.9525 % ||T1||/||T2|| : 10.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.981807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.037088 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031247 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023263 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039964 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.024755 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.027327 | | 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | -0.022510 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1238 % Double Excitation Contribution (+/-): 0.0093 % / 0.8669 % ||T1||/||T2|| : 10.6364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.835583 | | 4 1 | 3 2 | 14 | | 0.509059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028651 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.023055 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031653 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.024335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1606 % Double Excitation Contribution (+/-): 0.0084 % / 0.8310 % ||T1||/||T2|| : 10.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.522097 | | 4 1 | 3 2 | 14 | | -0.843355 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.019640 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.022104 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.026794 | | 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.021596 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028197 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019248 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.026245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018324 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.5884596693330542 Iter. 1: Coupled cluster CCSD energy : -7.5978539023064684 Iter. 2: Coupled cluster CCSD energy : -7.6020173437530500 Iter. 3: Coupled cluster CCSD energy : -7.6020160173915619 Iter. 4: Coupled cluster CCSD energy : -7.6020074142156915 Iter. 5: Coupled cluster CCSD energy : -7.6020710736570498 Iter. 6: Coupled cluster CCSD energy : -7.6020813794705075 Iter. 7: Coupled cluster CCSD energy : -7.6020758116842613 Iter. 8: Coupled cluster CCSD energy : -7.6020776579735818 Iter. 9: Coupled cluster CCSD energy : -7.6020779345052123 Iter. 10: Coupled cluster CCSD energy : -7.6020778748431272 Iter. 11: Coupled cluster CCSD energy : -7.6020778188596676 Iter. 12: Coupled cluster CCSD energy : -7.6020778316793969 Iter. 13: Coupled cluster CCSD energy : -7.6020778587278244 Iter. 14: Coupled cluster CCSD energy : -7.6020778700741447 Iter. 15: Coupled cluster CCSD energy : -7.6020778640227133 CCSD energy converged to within 0.10D-07 is -7.602077864023 Final 2-norm of the CC vector function: 2.25375033D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5198627665 Total RSTAR energy: -7.5884596693 Total CCSD energy: -7.6020778640 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0934169680 2.5420050069 2 0.2063791886 5.6158633940 3 0.2157107519 5.8697881482 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.508660896063153 @@ 1 2 -7.395698675419673 @@ 1 3 -7.386367112120679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2866 % Double Excitation Contribution : 8.7134 % ||T1||/||T2|| : 3.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.767717 | | 1 1 | 3 2 | 47 | | -0.500289 | | 1 1 | 6 2 | 50 | | 0.243793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.089215 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.062304 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.120576 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.081839 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.094855 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7425 % Double Excitation Contribution : 10.2575 % ||T1||/||T2|| : 2.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.302201 | | 1 1 | 2 2 | 46 | | 0.742135 | | 1 1 | 3 2 | 47 | | 0.402762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.128202 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.067473 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.099504 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.071749 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.088641 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.098461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.189465 Printed all double excitations greater than 0.064055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9163 % Double Excitation Contribution : 9.0837 % ||T1||/||T2|| : 3.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.468117 | | 1 1 | 2 2 | 46 | | 0.523664 | | 1 1 | 3 2 | 47 | | -0.568734 | | 1 1 | 6 2 | 50 | | 0.271213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.065603 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.065674 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.098214 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.061123 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075901 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.068082 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.063926 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.076450 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.063046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060279 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0774208989 2.1067298265 2 0.1914538825 5.2097251553 3 0.2110008164 5.7416242830 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.524656965098122 @@ 1 2 -7.410623981518155 @@ 1 3 -7.391077047648924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.0154 % / 1.0440 % ||T1||/||T2|| : 9.6639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.759897 | | 1 1 | 3 2 | 47 | | -0.519533 | | 1 1 | 6 2 | 50 | | 0.309234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023748 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035720 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.024481 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022082 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033871 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020841 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8760 % Double Excitation Contribution (+/-): 0.0062 % / 2.1178 % ||T1||/||T2|| : 6.7883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.828060 | | 1 1 | 4 2 | 48 | | -0.324621 | | 1 1 | 7 2 | 51 | | -0.342147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.059290 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045964 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033090 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.042238 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.048413 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution (+/-): 0.0089 % / 2.5873 % ||T1||/||T2|| : 6.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.609420 | | 1 1 | 3 2 | 47 | | 0.686486 | | 1 1 | 6 2 | 50 | | -0.336995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.074050 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034820 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.054479 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.045572 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.039549 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032225 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1435009445 3.9048593353 2 0.2297774449 6.2525623350 3 0.2806357478 7.6364871568 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.458576919521425 @@ 2 2 -7.372300419156447 @@ 2 3 -7.321442116208301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3925 % Double Excitation Contribution : 10.6075 % ||T1||/||T2|| : 2.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.664554 | | 2 1 | 2 2 | 26 | | -0.614686 | | 2 1 | 4 2 | 28 | | 0.223969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.092228 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.070630 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076968 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.075849 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.078675 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089548 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068662 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070635 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.072017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.189095 Printed all double excitations greater than 0.065138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0643 % Double Excitation Contribution : 9.9357 % ||T1||/||T2|| : 3.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.665087 | | 2 1 | 2 2 | 26 | | 0.602093 | | 2 1 | 4 2 | 28 | | -0.300912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.087511 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.065097 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063572 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080278 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.071794 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.068198 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.090717 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.078197 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065973 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.068848 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.066053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189804 Printed all double excitations greater than 0.063042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3108 % Double Excitation Contribution : 10.6892 % ||T1||/||T2|| : 2.8905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.118683 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.087025 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.091698 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108440 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.104813 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.094577 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.120956 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084270 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.189009 Printed all double excitations greater than 0.065389 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181370429 3.2146724628 2 0.2223753736 6.0511417286 3 0.2731219445 7.4320261679 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.483940821159438 @@ 2 2 -7.379702490469082 @@ 2 3 -7.328955919523289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.0111 % / 1.5380 % ||T1||/||T2|| : 7.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.581722 | | 2 1 | 2 2 | 26 | | 0.668041 | | 2 1 | 3 2 | 27 | | 0.238471 | | 2 1 | 4 2 | 28 | | -0.342724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.031846 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029091 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.026031 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030763 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.031745 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029617 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.025036 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4421 % Double Excitation Contribution (+/-): 0.0077 % / 2.5501 % ||T1||/||T2|| : 6.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.784134 | | 2 1 | 2 2 | 26 | | 0.469664 | | 2 1 | 4 2 | 28 | | -0.331888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.053873 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.035735 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.043155 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046743 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.047247 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038222 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.053895 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4557 % Double Excitation Contribution (+/-): 0.0075 % / 2.5368 % ||T1||/||T2|| : 6.1890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.309293 | | 2 1 | 3 2 | 27 | | 0.917260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.061272 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.037042 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.046959 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048314 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.047959 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.036603 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.055470 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1435009445 3.9048593353 2 0.2297774449 6.2525623350 3 0.2806357478 7.6364871568 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.458576919521425 @@ 3 2 -7.372300419156440 @@ 3 3 -7.321442116208279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3925 % Double Excitation Contribution : 10.6075 % ||T1||/||T2|| : 2.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.664554 | | 3 1 | 2 2 | 26 | | -0.614686 | | 3 1 | 4 2 | 28 | | 0.223969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.092228 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.070630 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076968 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.075849 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.078675 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089548 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068662 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070635 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.072017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.189095 Printed all double excitations greater than 0.065138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0643 % Double Excitation Contribution : 9.9357 % ||T1||/||T2|| : 3.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.665087 | | 3 1 | 2 2 | 26 | | 0.602093 | | 3 1 | 4 2 | 28 | | -0.300912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.087511 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.065097 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063572 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080278 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.071794 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.068198 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.090717 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.078197 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065973 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.068848 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.066053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189804 Printed all double excitations greater than 0.063042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3108 % Double Excitation Contribution : 10.6892 % ||T1||/||T2|| : 2.8905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.118683 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.087025 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.091698 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108440 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.104813 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.094577 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.120956 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084270 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.189009 Printed all double excitations greater than 0.065389 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181370429 3.2146724628 2 0.2223753736 6.0511417286 3 0.2731219445 7.4320261679 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.483940821159440 @@ 3 2 -7.379702490469084 @@ 3 3 -7.328955919523281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.0111 % / 1.5380 % ||T1||/||T2|| : 7.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.581722 | | 3 1 | 2 2 | 26 | | 0.668041 | | 3 1 | 3 2 | 27 | | 0.238471 | | 3 1 | 4 2 | 28 | | -0.342724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.031846 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029091 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.026031 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030763 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.031745 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029617 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.025036 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4421 % Double Excitation Contribution (+/-): 0.0077 % / 2.5501 % ||T1||/||T2|| : 6.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.784134 | | 3 1 | 2 2 | 26 | | 0.469664 | | 3 1 | 4 2 | 28 | | -0.331888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.053873 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.035735 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.043155 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046743 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.047247 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038222 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.053895 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4557 % Double Excitation Contribution (+/-): 0.0075 % / 2.5368 % ||T1||/||T2|| : 6.1890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.309293 | | 3 1 | 3 2 | 27 | | 0.917260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.061272 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.037042 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.046959 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048314 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.047959 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.036603 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.055470 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2754152486 7.4944301472 2 0.4525595710 12.3147723648 3 0.5353508560 14.5676378307 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.326662615411997 @@ 4 2 -7.149518293008411 @@ 4 3 -7.066727007986972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2373 % Double Excitation Contribution : 10.7627 % ||T1||/||T2|| : 2.8795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.931929 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.120227 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.081612 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.091464 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.106310 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.100129 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.081329 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113508 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.188931 Printed all double excitations greater than 0.065613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2788 % Double Excitation Contribution : 89.7212 % ||T1||/||T2|| : 0.3385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.099381 | | 4 1 | 2 2 | 13 | | 0.180657 | | 4 1 | 3 2 | 14 | | 0.232601 | | 4 1 | 4 2 | 15 | | -0.064972 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.190791 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.281591 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.206103 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.281591 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.391349 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.189864 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.261621 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.189864 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.206103 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.261621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8619 Printed all single excitations greater than 0.064121 Printed all double excitations greater than 0.189443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3327 % Double Excitation Contribution : 20.6673 % ||T1||/||T2|| : 1.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.826455 | | 4 1 | 3 2 | 14 | | -0.298436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.130108 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.139350 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.091708 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.139351 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.091709 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120475 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.091422 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.097928 | | 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.096607 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.095644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.178138 Printed all double excitations greater than 0.090923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2757314137 7.5030334359 2 0.4482427530 12.1973057703 3 0.5286361989 14.3849227157 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.326346450360812 @@ 4 2 -7.153835111057090 @@ 4 3 -7.073441665116822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3685 % Double Excitation Contribution (+/-): 0.0072 % / 2.6242 % ||T1||/||T2|| : 6.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.973277 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.062415 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.042134 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047753 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054425 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.052358 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.042336 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.059273 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0212 % / 99.9788 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.205016 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.302793 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.221892 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.302794 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.422024 | | 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.203595 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.283440 | | 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.203596 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.221901 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.283451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8635 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 : 14.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4508 % Double Excitation Contribution (+/-): 0.0089 % / 2.5402 % ||T1||/||T2|| : 6.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.837048 | | 4 1 | 3 2 | 14 | | 0.491748 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.050713 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.033767 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038268 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.044762 | | 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.041348 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031932 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.6020778640227133 Iter. 1: Coupled cluster CC3 energy : -7.6024492973458981 Iter. 2: Coupled cluster CC3 energy : -7.6025278397303140 Iter. 3: Coupled cluster CC3 energy : -7.6025619359830081 Iter. 4: Coupled cluster CC3 energy : -7.6025647341736011 Iter. 5: Coupled cluster CC3 energy : -7.6025617222100985 Iter. 6: Coupled cluster CC3 energy : -7.6025618127237964 Iter. 7: Coupled cluster CC3 energy : -7.6025623533447826 Iter. 8: Coupled cluster CC3 energy : -7.6025624283210158 Iter. 9: Coupled cluster CC3 energy : -7.6025624456700784 Iter. 10: Coupled cluster CC3 energy : -7.6025624594686310 Iter. 11: Coupled cluster CC3 energy : -7.6025624746884546 Iter. 12: Coupled cluster CC3 energy : -7.6025624789981086 CC3 energy converged to within 0.10D-07 is -7.602562478998 Final 2-norm of the CC vector function: 1.30504909D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.5198627665 Total RSTAR energy: -7.6020778640 Total CC3 energy: -7.6025624790 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.215711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0924393400 2.5154023961 2 0.2053385513 5.5875462118 3 0.2147733273 5.8442795270 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.510123139024232 @@ 1 2 -7.397223927726718 @@ 1 3 -7.387789151706430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7411 % Double Excitation Contribution : 9.2589 % ||T1||/||T2|| : 3.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.765788 | | 1 1 | 3 2 | 47 | | -0.498444 | | 1 1 | 6 2 | 50 | | 0.242952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098763 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190516 Printed all double excitations greater than 0.060857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2707 % Double Excitation Contribution : 10.7293 % ||T1||/||T2|| : 2.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.293596 | | 1 1 | 2 2 | 46 | | 0.746564 | | 1 1 | 3 2 | 47 | | 0.395554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069501 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.188966 Printed all double excitations greater than 0.065511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5333 % Double Excitation Contribution : 9.4667 % ||T1||/||T2|| : 3.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.472721 | | 1 1 | 2 2 | 46 | | 0.509635 | | 1 1 | 3 2 | 47 | | -0.574137 | | 1 1 | 6 2 | 50 | | 0.272675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.068595 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067317 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.100747 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.077146 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.067588 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.065906 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.080099 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.190298 Printed all double excitations greater than 0.061536 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= 0.214773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092439 2.515406 2 0.205339 5.587550 3 0.214773 5.844283 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 -7.387789025448254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7411 % Double Excitation Contribution : 9.2589 % ||T1||/||T2|| : 3.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.765788 | | 1 1 | 3 2 | 47 | | -0.498444 | | 1 1 | 6 2 | 50 | | 0.242952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098763 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190516 Printed all double excitations greater than 0.060857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2707 % Double Excitation Contribution : 10.7293 % ||T1||/||T2|| : 2.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.293597 | | 1 1 | 2 2 | 46 | | 0.746563 | | 1 1 | 3 2 | 47 | | 0.395555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069500 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.188966 Printed all double excitations greater than 0.065511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5333 % Double Excitation Contribution : 9.4667 % ||T1||/||T2|| : 3.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.472720 | | 1 1 | 2 2 | 46 | | 0.509637 | | 1 1 | 3 2 | 47 | | -0.574135 | | 1 1 | 6 2 | 50 | | 0.272675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.068595 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067316 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.100747 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.077147 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.067588 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.065905 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.080099 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.190298 Printed all double excitations greater than 0.061536 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= 0.205339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092441 2.515447 2 0.205340 5.587589 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.397222353960731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7411 % Double Excitation Contribution : 9.2589 % ||T1||/||T2|| : 3.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.765787 | | 1 1 | 3 2 | 47 | | -0.498445 | | 1 1 | 6 2 | 50 | | 0.242952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098762 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190516 Printed all double excitations greater than 0.060857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2707 % Double Excitation Contribution : 10.7293 % ||T1||/||T2|| : 2.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.293598 | | 1 1 | 2 2 | 46 | | 0.746563 | | 1 1 | 3 2 | 47 | | 0.395554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069500 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.188966 Printed all double excitations greater than 0.065511 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.092441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092462 2.516021 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.510100393539806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7493 % Double Excitation Contribution : 9.2507 % ||T1||/||T2|| : 3.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.765825 | | 1 1 | 3 2 | 47 | | -0.498466 | | 1 1 | 6 2 | 50 | | 0.242955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092864 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064439 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125677 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083955 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098713 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078409 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190525 Printed all double excitations greater than 0.060830 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.211001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0773118921 2.1037636003 2 0.1907380090 5.1902452465 3 0.2101442465 5.7183158310 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.525250586883903 @@ 1 2 -7.411824469992373 @@ 1 3 -7.392418232498761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.0161 % / 1.0938 % ||T1||/||T2|| : 9.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.760488 | | 1 1 | 3 2 | 47 | | -0.519324 | | 1 1 | 6 2 | 50 | | 0.308414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7596 % Double Excitation Contribution (+/-): 0.0065 % / 2.2339 % ||T1||/||T2|| : 6.6057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.829202 | | 1 1 | 4 2 | 48 | | -0.323052 | | 1 1 | 7 2 | 51 | | -0.341672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2693 % Double Excitation Contribution (+/-): 0.0093 % / 2.7213 % ||T1||/||T2|| : 5.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.608105 | | 1 1 | 3 2 | 47 | | 0.686812 | | 1 1 | 6 2 | 50 | | -0.336996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.077021 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035306 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.056504 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.046494 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.040532 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033049 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= 0.210144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077312 2.103763 2 0.190738 5.190246 3 0.210144 5.718317 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 -7.392418204115986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.0161 % / 1.0938 % ||T1||/||T2|| : 9.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.760488 | | 1 1 | 3 2 | 47 | | -0.519324 | | 1 1 | 6 2 | 50 | | 0.308414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7596 % Double Excitation Contribution (+/-): 0.0065 % / 2.2339 % ||T1||/||T2|| : 6.6057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.829202 | | 1 1 | 4 2 | 48 | | -0.323052 | | 1 1 | 7 2 | 51 | | -0.341672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2693 % Double Excitation Contribution (+/-): 0.0093 % / 2.7213 % ||T1||/||T2|| : 5.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.608105 | | 1 1 | 3 2 | 47 | | 0.686812 | | 1 1 | 6 2 | 50 | | -0.336996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.077021 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035306 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.056504 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.046494 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.040532 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033049 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= 0.190738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077311 2.103752 2 0.190739 5.190268 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.411823623217093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.0161 % / 1.0938 % ||T1||/||T2|| : 9.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.760488 | | 1 1 | 3 2 | 47 | | -0.519324 | | 1 1 | 6 2 | 50 | | 0.308414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7596 % Double Excitation Contribution (+/-): 0.0065 % / 2.2339 % ||T1||/||T2|| : 6.6057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.829202 | | 1 1 | 4 2 | 48 | | -0.323052 | | 1 1 | 7 2 | 51 | | -0.341672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029936 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077309 2.103692 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.525253223045296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.0161 % / 1.0938 % ||T1||/||T2|| : 9.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.760488 | | 1 1 | 3 2 | 47 | | -0.519324 | | 1 1 | 6 2 | 50 | | 0.308414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.280636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1424212380 3.8754790268 2 0.2288299180 6.2267788164 3 0.2796287047 7.6090841193 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.460141241000737 @@ 2 2 -7.373732561035061 @@ 2 3 -7.322933774312434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8370 % Double Excitation Contribution : 11.1630 % ||T1||/||T2|| : 2.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.662237 | | 2 1 | 2 2 | 26 | | -0.612811 | | 2 1 | 4 2 | 28 | | 0.223232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5767 % Double Excitation Contribution : 10.4233 % ||T1||/||T2|| : 2.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.663707 | | 2 1 | 2 2 | 26 | | 0.600109 | | 2 1 | 4 2 | 28 | | -0.299852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189290 Printed all double excitations greater than 0.064570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8302 % Double Excitation Contribution : 11.1698 % ||T1||/||T2|| : 2.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.920063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188500 Printed all double excitations greater than 0.066842 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= 0.279629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142421 3.875484 2 0.228830 6.226783 3 0.279629 7.609089 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 -7.322933611840914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8370 % Double Excitation Contribution : 11.1630 % ||T1||/||T2|| : 2.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.662237 | | 2 1 | 2 2 | 26 | | -0.612811 | | 2 1 | 4 2 | 28 | | 0.223232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5767 % Double Excitation Contribution : 10.4233 % ||T1||/||T2|| : 2.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.663706 | | 2 1 | 2 2 | 26 | | 0.600109 | | 2 1 | 4 2 | 28 | | -0.299852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189290 Printed all double excitations greater than 0.064570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8302 % Double Excitation Contribution : 11.1698 % ||T1||/||T2|| : 2.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.920063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188500 Printed all double excitations greater than 0.066842 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= 0.228830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142431 3.875743 2 0.228838 6.227004 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.373724291767552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8370 % Double Excitation Contribution : 11.1630 % ||T1||/||T2|| : 2.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.662241 | | 2 1 | 2 2 | 26 | | -0.612808 | | 2 1 | 4 2 | 28 | | 0.223230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073390 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078275 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079980 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093299 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5767 % Double Excitation Contribution : 10.4233 % ||T1||/||T2|| : 2.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.663703 | | 2 1 | 2 2 | 26 | | 0.600113 | | 2 1 | 4 2 | 28 | | -0.299854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090382 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065943 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081565 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074038 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069421 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071190 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189290 Printed all double excitations greater than 0.064570 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142447 3.876177 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.460115594766575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8461 % Double Excitation Contribution : 11.1539 % ||T1||/||T2|| : 2.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.662281 | | 2 1 | 2 2 | 26 | | -0.612837 | | 2 1 | 4 2 | 28 | | 0.223234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095672 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073342 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078245 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078227 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079962 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093236 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071476 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072033 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188516 Printed all double excitations greater than 0.066795 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.273122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1176795356 3.2022230573 2 0.2215099742 6.0275930145 3 0.2722737333 7.4089451675 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.484882943382071 @@ 2 2 -7.381052504788928 @@ 2 3 -7.330288745684310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.582572 | | 2 1 | 2 2 | 26 | | 0.667373 | | 2 1 | 3 2 | 27 | | 0.238251 | | 2 1 | 4 2 | 28 | | -0.341589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3136 % Double Excitation Contribution (+/-): 0.0082 % / 2.6782 % ||T1||/||T2|| : 6.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.782122 | | 2 1 | 2 2 | 26 | | 0.471630 | | 2 1 | 4 2 | 28 | | -0.332061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3198 % Double Excitation Contribution (+/-): 0.0080 % / 2.6722 % ||T1||/||T2|| : 6.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.307900 | | 2 1 | 3 2 | 27 | | 0.917008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 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= 0.272274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117680 3.202224 2 0.221510 6.027594 3 0.272274 7.408946 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 -7.330288713447344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.582572 | | 2 1 | 2 2 | 26 | | 0.667373 | | 2 1 | 3 2 | 27 | | 0.238251 | | 2 1 | 4 2 | 28 | | -0.341589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3136 % Double Excitation Contribution (+/-): 0.0082 % / 2.6782 % ||T1||/||T2|| : 6.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.782122 | | 2 1 | 2 2 | 26 | | 0.471630 | | 2 1 | 4 2 | 28 | | -0.332061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3198 % Double Excitation Contribution (+/-): 0.0080 % / 2.6722 % ||T1||/||T2|| : 6.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.307900 | | 2 1 | 3 2 | 27 | | 0.917008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 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= 0.221510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117681 3.202260 2 0.221512 6.027651 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.381050369961967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.582570 | | 2 1 | 2 2 | 26 | | 0.667374 | | 2 1 | 3 2 | 27 | | 0.238251 | | 2 1 | 4 2 | 28 | | -0.341590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3136 % Double Excitation Contribution (+/-): 0.0082 % / 2.6782 % ||T1||/||T2|| : 6.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.782124 | | 2 1 | 2 2 | 26 | | 0.471627 | | 2 1 | 4 2 | 28 | | -0.332060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055919 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048802 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032780 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117684 3.202335 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.484878812364472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.582570 | | 2 1 | 2 2 | 26 | | 0.667374 | | 2 1 | 3 2 | 27 | | 0.238251 | | 2 1 | 4 2 | 28 | | -0.341590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.280636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1424212380 3.8754790268 2 0.2288299180 6.2267788164 3 0.2796287047 7.6090841193 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.460141241000738 @@ 3 2 -7.373732561035061 @@ 3 3 -7.322933774312412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8370 % Double Excitation Contribution : 11.1630 % ||T1||/||T2|| : 2.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.662237 | | 3 1 | 2 2 | 26 | | -0.612811 | | 3 1 | 4 2 | 28 | | 0.223232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5767 % Double Excitation Contribution : 10.4233 % ||T1||/||T2|| : 2.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.663707 | | 3 1 | 2 2 | 26 | | 0.600109 | | 3 1 | 4 2 | 28 | | -0.299852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189290 Printed all double excitations greater than 0.064570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8302 % Double Excitation Contribution : 11.1698 % ||T1||/||T2|| : 2.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.920063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188500 Printed all double excitations greater than 0.066842 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= 0.279629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142421 3.875484 2 0.228830 6.226783 3 0.279629 7.609089 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 -7.322933611840894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8370 % Double Excitation Contribution : 11.1630 % ||T1||/||T2|| : 2.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.662237 | | 3 1 | 2 2 | 26 | | -0.612811 | | 3 1 | 4 2 | 28 | | 0.223232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5767 % Double Excitation Contribution : 10.4233 % ||T1||/||T2|| : 2.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.663706 | | 3 1 | 2 2 | 26 | | 0.600109 | | 3 1 | 4 2 | 28 | | -0.299852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189290 Printed all double excitations greater than 0.064570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8302 % Double Excitation Contribution : 11.1698 % ||T1||/||T2|| : 2.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.920063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188500 Printed all double excitations greater than 0.066842 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= 0.228830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142431 3.875743 2 0.228838 6.227004 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.373724291767552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8370 % Double Excitation Contribution : 11.1630 % ||T1||/||T2|| : 2.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.662241 | | 3 1 | 2 2 | 26 | | -0.612808 | | 3 1 | 4 2 | 28 | | 0.223230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073390 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078275 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079980 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093299 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5767 % Double Excitation Contribution : 10.4233 % ||T1||/||T2|| : 2.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.663703 | | 3 1 | 2 2 | 26 | | 0.600113 | | 3 1 | 4 2 | 28 | | -0.299854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090382 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065943 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081565 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074038 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069421 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071190 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189290 Printed all double excitations greater than 0.064570 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142447 3.876177 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.460115594766573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8461 % Double Excitation Contribution : 11.1539 % ||T1||/||T2|| : 2.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.662281 | | 3 1 | 2 2 | 26 | | -0.612837 | | 3 1 | 4 2 | 28 | | 0.223234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095672 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073342 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078245 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078227 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079962 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093236 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071476 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072033 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188516 Printed all double excitations greater than 0.066795 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.273122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1176795356 3.2022230573 2 0.2215099742 6.0275930145 3 0.2722737333 7.4089451675 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.484882943382069 @@ 3 2 -7.381052504788928 @@ 3 3 -7.330288745684296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.582572 | | 3 1 | 2 2 | 26 | | 0.667373 | | 3 1 | 3 2 | 27 | | 0.238251 | | 3 1 | 4 2 | 28 | | -0.341589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3136 % Double Excitation Contribution (+/-): 0.0082 % / 2.6782 % ||T1||/||T2|| : 6.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.782122 | | 3 1 | 2 2 | 26 | | 0.471630 | | 3 1 | 4 2 | 28 | | -0.332061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3198 % Double Excitation Contribution (+/-): 0.0080 % / 2.6722 % ||T1||/||T2|| : 6.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.307900 | | 3 1 | 3 2 | 27 | | 0.917008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 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= 0.272274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117680 3.202224 2 0.221510 6.027594 3 0.272274 7.408946 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 -7.330288713447331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.582572 | | 3 1 | 2 2 | 26 | | 0.667373 | | 3 1 | 3 2 | 27 | | 0.238251 | | 3 1 | 4 2 | 28 | | -0.341589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3136 % Double Excitation Contribution (+/-): 0.0082 % / 2.6782 % ||T1||/||T2|| : 6.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.782122 | | 3 1 | 2 2 | 26 | | 0.471630 | | 3 1 | 4 2 | 28 | | -0.332061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3198 % Double Excitation Contribution (+/-): 0.0080 % / 2.6722 % ||T1||/||T2|| : 6.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.307900 | | 3 1 | 3 2 | 27 | | 0.917008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 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= 0.221510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117681 3.202260 2 0.221512 6.027651 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.381050369961967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.582570 | | 3 1 | 2 2 | 26 | | 0.667374 | | 3 1 | 3 2 | 27 | | 0.238251 | | 3 1 | 4 2 | 28 | | -0.341590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3136 % Double Excitation Contribution (+/-): 0.0082 % / 2.6782 % ||T1||/||T2|| : 6.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.782124 | | 3 1 | 2 2 | 26 | | 0.471627 | | 3 1 | 4 2 | 28 | | -0.332060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055919 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048802 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032780 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117684 3.202335 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.484878812364472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3558 % Double Excitation Contribution (+/-): 0.0116 % / 1.6326 % ||T1||/||T2|| : 7.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.582570 | | 3 1 | 2 2 | 26 | | 0.667374 | | 3 1 | 3 2 | 27 | | 0.238251 | | 3 1 | 4 2 | 28 | | -0.341590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025645 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.535351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2743804538 7.4662719485 2 0.4401095250 11.9759893787 3 0.5328851906 14.5005436603 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.328182025180489 @@ 4 2 -7.162452954018779 @@ 4 3 -7.069677288432626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7134 % Double Excitation Contribution : 11.2866 % ||T1||/||T2|| : 2.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.929088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124428 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083457 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094767 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107946 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103073 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082888 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115308 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.188376 Printed all double excitations greater than 0.067191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9822 % Double Excitation Contribution : 92.0178 % ||T1||/||T2|| : 0.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.095517 | | 4 1 | 2 2 | 13 | | 0.154910 | | 4 1 | 3 2 | 14 | | 0.203207 | | 4 1 | 4 2 | 15 | | -0.060516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.195059 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287436 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210574 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287436 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.398054 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265669 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210574 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8183 Printed all single excitations greater than 0.056505 Printed all double excitations greater than 0.191852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3393 % Double Excitation Contribution : 21.6607 % ||T1||/||T2|| : 1.9017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.799072 | | 4 1 | 3 2 | 14 | | -0.347954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.143036 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144942 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.096960 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144942 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.096960 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120776 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096395 | | 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.094991 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.093730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.177019 Printed all double excitations greater than 0.093082 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= 0.532885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274381 7.466284 2 0.440116 11.976157 3 0.532886 14.500577 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.069676072293457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7134 % Double Excitation Contribution : 11.2866 % ||T1||/||T2|| : 2.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.929088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124428 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083457 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094767 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107946 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103073 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082888 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115308 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.188376 Printed all double excitations greater than 0.067191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9829 % Double Excitation Contribution : 92.0171 % ||T1||/||T2|| : 0.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.095518 | | 4 1 | 2 2 | 13 | | 0.154925 | | 4 1 | 3 2 | 14 | | 0.203214 | | 4 1 | 4 2 | 15 | | -0.060518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.195057 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287434 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210572 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287434 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.398053 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265669 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210572 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8183 Printed all single excitations greater than 0.056508 Printed all double excitations greater than 0.191851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3385 % Double Excitation Contribution : 21.6615 % ||T1||/||T2|| : 1.9017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.799069 | | 4 1 | 3 2 | 14 | | -0.347951 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.143039 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144947 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.096963 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144947 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.096963 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120777 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096395 | | 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.094991 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.093730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.177018 Printed all double excitations greater than 0.093084 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= 0.440116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274397 7.466735 2 0.440342 11.982316 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= 0.440342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274397 7.466734 2 0.440341 11.982301 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.162220994877024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7143 % Double Excitation Contribution : 11.2857 % ||T1||/||T2|| : 2.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.929096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124437 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083460 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094775 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107950 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103081 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082890 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115312 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.188377 Printed all double excitations greater than 0.067188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0139 % Double Excitation Contribution : 91.9861 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.095554 | | 4 1 | 2 2 | 13 | | 0.155277 | | 4 1 | 3 2 | 14 | | 0.203658 | | 4 1 | 4 2 | 15 | | -0.060591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.194962 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287317 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210503 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287317 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.397934 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265614 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210503 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8183 Printed all single excitations greater than 0.056618 Printed all double excitations greater than 0.191819 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274426 7.467513 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.328136424799728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7300 % Double Excitation Contribution : 11.2700 % ||T1||/||T2|| : 2.8059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.929179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124284 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083385 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094668 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107869 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.102998 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082846 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115266 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.188393 Printed all double excitations greater than 0.067142 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.528636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2748303768 7.4785149750 2 0.4343398009 11.8189871995 3 0.5277955074 14.3620463369 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.327732102222033 @@ 4 2 -7.168222678115489 @@ 4 3 -7.074766971570920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2293 % Double Excitation Contribution (+/-): 0.0077 % / 2.7631 % ||T1||/||T2|| : 5.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.972622 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0201 % / 99.9799 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.204841 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303221 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223029 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303220 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423653 | | 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200757 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285761 | | 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200756 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223029 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8653 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 : 14.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2729 % Double Excitation Contribution (+/-): 0.0094 % / 2.7177 % ||T1||/||T2|| : 5.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.837739 | | 4 1 | 3 2 | 14 | | 0.489243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052791 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.034660 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.039907 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.045663 | | 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.042765 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033028 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= 0.527796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274830 7.478516 2 0.434342 11.819050 3 0.527796 14.362047 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 -7.074766940627311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2293 % Double Excitation Contribution (+/-): 0.0077 % / 2.7631 % ||T1||/||T2|| : 5.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.972622 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0201 % / 99.9799 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.204841 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303221 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223029 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303220 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423653 | | 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200757 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285761 | | 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200756 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223029 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8653 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 : 14.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2729 % Double Excitation Contribution (+/-): 0.0094 % / 2.7177 % ||T1||/||T2|| : 5.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.837739 | | 4 1 | 3 2 | 14 | | 0.489243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052791 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.034660 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.039907 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.045663 | | 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.042765 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033028 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= 0.434342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274834 7.478614 2 0.434593 11.825872 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= 0.434593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274834 7.478614 2 0.434592 11.825854 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.167970332787101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2293 % Double Excitation Contribution (+/-): 0.0077 % / 2.7631 % ||T1||/||T2|| : 5.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.972622 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0201 % / 99.9799 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.204822 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303202 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223013 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303202 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423649 | | 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200774 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285756 | | 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200774 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223013 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8653 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= 0.274834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274863 7.479389 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.327699966524142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2332 % Double Excitation Contribution (+/-): 0.0076 % / 2.7592 % ||T1||/||T2|| : 5.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.972642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.064922 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043240 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049734 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055522 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054151 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043232 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060409 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197214 Printed all double excitations greater than 0.033267 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.5198627665 Total MP2 energy: -7.5882698436 Total CC2 energy: -7.5884596693 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0997975 | 2.71563 | 21903.009 | 96.89 | | ^1A1 | 2 | 0.2125221 | 5.78302 | 46643.202 | 95.14 | | ^1A1 | 3 | 0.2208667 | 6.01009 | 48474.634 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0774159 | 2.10659 | 16990.835 | 99.55 | | ^3A1 | 2 | 0.1955530 | 5.32127 | 42918.926 | 99.18 | | ^3A1 | 3 | 0.2155995 | 5.86676 | 47318.624 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1515864 | 4.12488 | 33269.365 | 95.59 | | ^1B1 | 2 | 0.2348504 | 6.39060 | 51543.695 | 95.14 | | ^1B1 | 3 | 0.2891064 | 7.86699 | 63451.530 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1204422 | 3.27740 | 26433.999 | 99.54 | | ^3B1 | 2 | 0.2269296 | 6.17507 | 49805.292 | 98.78 | | ^3B1 | 3 | 0.2803121 | 7.62768 | 61521.400 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1515864 | 4.12488 | 33269.365 | 95.59 | | ^1B2 | 2 | 0.2348504 | 6.39060 | 51543.695 | 95.14 | | ^1B2 | 3 | 0.2891064 | 7.86699 | 63451.530 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1204422 | 3.27740 | 26433.999 | 99.54 | | ^3B2 | 2 | 0.2269296 | 6.17507 | 49805.292 | 98.78 | | ^3B2 | 3 | 0.2803121 | 7.62768 | 61521.400 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2827399 | 7.69374 | 62054.237 | 95.05 | | ^1A2 | 2 | 0.5358682 | 14.58172 | 117609.483 | 94.55 | | ^1A2 | 3 | 0.5626129 | 15.30948 | 123479.266 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2837922 | 7.72238 | 62285.192 | 99.04 | | ^3A2 | 2 | 0.5361108 | 14.58832 | 117662.721 | 99.12 | | ^3A2 | 3 | 0.5617091 | 15.28488 | 123280.886 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4886622167 2 ^1A1 -7.3759376018 3 ^1A1 -7.3675929857 1 ^3A1 -7.5110437279 2 ^3A1 -7.3929066509 3 ^3A1 -7.3728601521 1 ^1B1 -7.4368732887 2 ^1B1 -7.3536093104 3 ^1B1 -7.2993532248 1 ^3B1 -7.4680175066 2 ^3B1 -7.3615300588 3 ^3B1 -7.3081475426 1 ^1B2 -7.4368732887 2 ^1B2 -7.3536093104 3 ^1B2 -7.2993532248 1 ^3B2 -7.4680175066 2 ^3B2 -7.3615300588 3 ^3B2 -7.3081475426 1 ^1A2 -7.3057197609 2 ^1A2 -7.0525914322 3 ^1A2 -7.0258467315 1 ^3A2 -7.3046674485 2 ^3A2 -7.0523488615 3 ^3A2 -7.0267506183 Total SCF energy: -7.5198627665 Total RSTAR energy: -7.5884596693 Total CCSD energy: -7.6020778640 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0934170 | 2.54201 | 20502.654 | 91.29 | | ^1A1 | 2 | 0.2063792 | 5.61586 | 45294.996 | 89.74 | | ^1A1 | 3 | 0.2157108 | 5.86979 | 47343.037 | 90.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0774209 | 2.10673 | 16991.923 | 98.94 | | ^3A1 | 2 | 0.1914539 | 5.20973 | 42019.270 | 97.88 | | ^3A1 | 3 | 0.2110008 | 5.74162 | 46309.326 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1435009 | 3.90486 | 31494.817 | 89.39 | | ^1B1 | 2 | 0.2297774 | 6.25256 | 50430.320 | 90.06 | | ^1B1 | 3 | 0.2806357 | 7.63649 | 61592.427 | 89.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1181370 | 3.21467 | 25928.084 | 98.45 | | ^3B1 | 2 | 0.2223754 | 6.05114 | 48805.753 | 97.44 | | ^3B1 | 3 | 0.2731219 | 7.43203 | 59943.338 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1435009 | 3.90486 | 31494.817 | 89.39 | | ^1B2 | 2 | 0.2297774 | 6.25256 | 50430.320 | 90.06 | | ^1B2 | 3 | 0.2806357 | 7.63649 | 61592.427 | 89.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1181370 | 3.21467 | 25928.084 | 98.45 | | ^3B2 | 2 | 0.2223754 | 6.05114 | 48805.753 | 97.44 | | ^3B2 | 3 | 0.2731219 | 7.43203 | 59943.338 | 97.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2754152 | 7.49443 | 60446.660 | 89.24 | | ^1A2 | 2 | 0.4525596 | 12.31477 | 99325.344 | 10.28 | | ^1A2 | 3 | 0.5353509 | 14.56764 | 117495.931 | 79.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2757314 | 7.50303 | 60516.050 | 97.37 | | ^3A2 | 2 | 0.4482428 | 12.19731 | 98377.912 | 0.00 | | ^3A2 | 3 | 0.5286362 | 14.38492 | 116022.234 | 97.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5086608961 2 ^1A1 -7.3956986754 3 ^1A1 -7.3863671121 1 ^3A1 -7.5246569651 2 ^3A1 -7.4106239815 3 ^3A1 -7.3910770476 1 ^1B1 -7.4585769195 2 ^1B1 -7.3723004192 3 ^1B1 -7.3214421162 1 ^3B1 -7.4839408212 2 ^3B1 -7.3797024905 3 ^3B1 -7.3289559195 1 ^1B2 -7.4585769195 2 ^1B2 -7.3723004192 3 ^1B2 -7.3214421162 1 ^3B2 -7.4839408212 2 ^3B2 -7.3797024905 3 ^3B2 -7.3289559195 1 ^1A2 -7.3266626154 2 ^1A2 -7.1495182930 3 ^1A2 -7.0667270080 1 ^3A2 -7.3263464504 2 ^3A2 -7.1538351111 3 ^3A2 -7.0734416651 Total SCF energy: -7.5198627665 Total RSTAR energy: -7.6020778640 Total CC3 energy: -7.6025624790 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0924621 | 2.51602 | 20293.082 | 90.75 | | ^1A1 | 2 | 0.2053401 | 5.58759 | 45066.948 | 89.27 | | ^1A1 | 3 | 0.2147735 | 5.84428 | 47137.324 | 90.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0773093 | 2.10369 | 16967.420 | 98.89 | | ^3A1 | 2 | 0.1907389 | 5.19027 | 41862.340 | 97.76 | | ^3A1 | 3 | 0.2101443 | 5.71832 | 46121.337 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1424469 | 3.87618 | 31263.477 | 88.85 | | ^1B1 | 2 | 0.2288382 | 6.22700 | 50224.176 | 89.58 | | ^1B1 | 3 | 0.2796289 | 7.60909 | 61371.442 | 88.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1176837 | 3.20234 | 25828.579 | 98.36 | | ^3B1 | 2 | 0.2215121 | 6.02765 | 48616.288 | 97.31 | | ^3B1 | 3 | 0.2722738 | 7.40895 | 59757.184 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1424469 | 3.87618 | 31263.477 | 88.85 | | ^1B2 | 2 | 0.2288382 | 6.22700 | 50224.176 | 89.58 | | ^1B2 | 3 | 0.2796289 | 7.60909 | 61371.442 | 88.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1176837 | 3.20234 | 25828.579 | 98.36 | | ^3B2 | 2 | 0.2215121 | 6.02765 | 48616.288 | 97.31 | | ^3B2 | 3 | 0.2722738 | 7.40895 | 59757.184 | 97.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2744261 | 7.46751 | 60229.557 | 88.73 | | ^1A2 | 2 | 0.4403415 | 11.98230 | 96643.784 | 8.01 | | ^1A2 | 3 | 0.5328864 | 14.50058 | 116955.047 | 78.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2748625 | 7.47939 | 60325.348 | 97.23 | | ^3A2 | 2 | 0.4345921 | 11.82585 | 95381.950 | 0.00 | | ^3A2 | 3 | 0.5277955 | 14.36205 | 115837.730 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5101003935 2 ^1A1 -7.3972223540 3 ^1A1 -7.3877890254 1 ^3A1 -7.5252532230 2 ^3A1 -7.4118236232 3 ^3A1 -7.3924182041 1 ^1B1 -7.4601155948 2 ^1B1 -7.3737242918 3 ^1B1 -7.3229336118 1 ^3B1 -7.4848788124 2 ^3B1 -7.3810503700 3 ^3B1 -7.3302887134 1 ^1B2 -7.4601155948 2 ^1B2 -7.3737242918 3 ^1B2 -7.3229336118 1 ^3B2 -7.4848788124 2 ^3B2 -7.3810503700 3 ^3B2 -7.3302887134 1 ^1A2 -7.3281364248 2 ^1A2 -7.1622209949 3 ^1A2 -7.0696760723 1 ^3A2 -7.3276999665 2 ^3A2 -7.1679703328 3 ^3A2 -7.0747669406 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3584.760 910.051 Date and time (Linux) : Sat Jan 18 07:36:28 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 59 minutes 49 seconds Total wall time used in DALTON: 15 minutes 11 seconds Date and time (Linux) : Sat Jan 18 07:36:28 2020 Host name : nazare095.cluster