************************************************************************ *************** 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) : Thu Jan 16 08:14:26 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.03921860 Isotope 1 1 : 0.00000000 0.00000000 -1.36078140 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3607813984 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.537655 0.000000 1.000000 0.000000 IC 0.537655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 939968.73 MHz ( 31.353982 cm-1) @ Nuclear repulsion energy : 12.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -0.69406517 -1.76413759 -5.88452958 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 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: 9 3 3 1 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 -104.885108 -10.716483 -8.076622 -2.637295 -0.647419 -0.246759 -0.222224 -0.033630 -0.010608 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:14:27 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.207691713 2.15D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.999396 @ MULPOP H 0.18; Cl -0.18; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.481659762 3.85D-01 -2.74D-01 5 2 2 0 Virial theorem: -V/T = 1.993673 @ MULPOP H -0.48; Cl 0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.494850153 1.03D-01 -1.32D-02 5 2 2 0 Virial theorem: -V/T = 1.994637 @ MULPOP H -0.48; Cl 0.48; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.495999143 1.75D-02 -1.15D-03 5 2 2 0 Virial theorem: -V/T = 1.994483 @ MULPOP H -0.48; Cl 0.48; ----------------------------------------------------------------------------- @ 5 -459.496042076 1.90D-03 -4.29D-05 5 2 2 0 Virial theorem: -V/T = 1.994466 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 6 -459.496042528 3.16D-04 -4.51D-07 5 2 2 0 Virial theorem: -V/T = 1.994472 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 7 -459.496042538 6.89D-05 -9.88D-09 5 2 2 0 Virial theorem: -V/T = 1.994471 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 8 -459.496042538 1.42D-05 -5.80D-10 5 2 2 0 Virial theorem: -V/T = 1.994471 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 9 -459.496042538 5.77D-07 -2.79D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.496042538121 5.77D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.81653495 -10.58410541 -8.06492262 -1.28645958 -0.70210137 0.21395620 0.49222299 0.77950341 0.96753947 1.14091729 1.86065425 3.36816103 5.03302749 2 B1 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990 3 B2 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990 4 A2 0.96753947 E(LUMO) : 0.21395620 au (symmetry 1) - E(HOMO) : -0.49019639 au (symmetry 3) ------------------------------------------ gap : 0.70415260 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.496042538121 @ Nuclear repulsion: 12.142857142857 @ Electronic energy: -471.638899680978 @ Final gradient norm: 0.000000576695 Date and time (Linux) : Thu Jan 16 08:14:27 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0003 0.0150 0.0299 -0.9435 -0.8071 -0.1736 -1.2448 2 H :s -0.0001 -0.0045 -0.0157 0.4338 0.3722 2.7840 -0.2555 3 H :pz 0.0001 0.0043 0.0073 -0.1203 -0.0699 -0.0083 0.1357 4 Cl :s -1.0000 -0.0006 -0.0013 0.0205 0.0113 0.0389 -0.0307 5 Cl :s -0.0002 0.9980 -0.0246 0.1470 0.0817 0.2297 -0.1965 6 Cl :s -0.0008 0.0060 -0.0081 -0.6221 0.5665 0.0670 -0.2092 7 Cl :s -0.0003 -0.0011 0.0041 0.1202 0.1909 -2.3007 1.4519 8 Cl :pz 0.0001 -0.0153 -0.9965 -0.0833 -0.0591 -0.0128 0.0637 9 Cl :pz 0.0001 0.0036 0.0089 0.1075 0.6896 0.0974 0.4484 10 Cl :pz 0.0000 0.0008 -0.0013 -0.0933 -0.1282 0.7471 -1.6975 11 Cl :dxx 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032 12 Cl :dyy 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032 13 Cl :dzz 0.0002 -0.0035 -0.0015 -0.0065 -0.0268 0.0307 -0.1861 Orbital 8 9 10 11 12 13 1 H :s -0.2569 0.0000 -0.3393 1.3591 -0.1441 10.9724 2 H :s -0.3380 -0.0000 -2.5215 -0.3197 -1.3953 -5.6521 3 H :pz 0.0340 0.0000 -0.2782 -1.2131 -0.1982 2.7371 4 Cl :s -0.1144 -0.0000 -0.2018 0.1698 -0.0405 -0.5377 5 Cl :s -0.7322 -0.0000 -1.3259 1.1332 0.3956 -3.6184 6 Cl :s -1.6481 -0.0000 -3.0726 2.1162 3.3040 -7.0667 7 Cl :s 2.8859 0.0000 6.5916 -2.6458 2.3783 3.5833 8 Cl :pz -0.1273 0.0000 0.0300 -0.1620 -0.0124 1.4593 9 Cl :pz -1.2960 -0.0000 0.6256 -0.0592 0.1004 6.1536 10 Cl :pz 1.0950 -0.0000 -1.8326 0.8189 -0.7227 -2.7353 11 Cl :dxx -0.0157 -0.5000 -0.3374 0.2281 -1.1866 0.3184 12 Cl :dyy -0.0157 0.5000 -0.3374 0.2281 -1.1866 0.3184 13 Cl :dzz -0.3997 -0.0000 0.0334 -0.5610 -1.1297 -1.1714 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0005 -0.0389 0.1688 -0.2095 1.6977 2 Cl :px -1.0000 0.0041 0.1609 0.0771 -0.2545 3 Cl :px 0.0012 -0.9737 1.6122 0.6254 -1.2980 4 Cl :px 0.0004 -0.0061 -1.9665 -0.5429 0.4858 5 Cl :dxz 0.0007 0.0220 -0.1263 0.8323 1.1896 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0005 -0.0389 0.1688 -0.2095 1.6977 2 Cl :py -1.0000 0.0041 0.1609 0.0771 -0.2545 3 Cl :py 0.0012 -0.9737 1.6122 0.6254 -1.2980 4 Cl :py 0.0004 -0.0061 -1.9665 -0.5429 0.4858 5 Cl :dyz 0.0007 0.0220 -0.1263 0.8323 1.1896 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:14:27 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -459.6485751731896698 Iter. 1: Coupled cluster CC2 energy : -459.6485745478503304 Iter. 2: Coupled cluster CC2 energy : -459.6489226903239000 Iter. 3: Coupled cluster CC2 energy : -459.6489299646790414 Iter. 4: Coupled cluster CC2 energy : -459.6489261108976052 Iter. 5: Coupled cluster CC2 energy : -459.6489262269143978 Iter. 6: Coupled cluster CC2 energy : -459.6489262789100962 Iter. 7: Coupled cluster CC2 energy : -459.6489262737051718 CC2 energy converged to within 0.10D-07 is -459.648926273705 Final 2-norm of the CC vector function: 5.60198063D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.4960425381 Total MP2 energy: -459.6485751732 Total CC2 energy: -459.6489262737 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6154414256 16.7470130905 2 0.8233401101 22.4042240725 3 0.8478947941 23.0723910118 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.033484848113289 @@ 1 2 -458.825586163564878 @@ 1 3 -458.801031479608639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0549 % Double Excitation Contribution : 2.9451 % ||T1||/||T2|| : 5.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068719 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.034761 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.047452 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.051438 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.034761 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.047452 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.051438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8686 % Double Excitation Contribution : 2.1314 % ||T1||/||T2|| : 6.7762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.899406 | | 2 2 | 1 2 | 44 | | 0.229943 | | 3 3 | 1 2 | 50 | | 0.229944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.052413 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.033769 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.033769 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030796 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution : 1.2364 % ||T1||/||T2|| : 8.9377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.699891 | | 3 3 | 1 2 | 50 | | -0.699887 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025052 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022238 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6001782945 16.3316821672 2 0.7298265455 19.8595905351 3 0.7739300626 21.0597082839 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.048747979164375 @@ 1 2 -458.919099728244873 @@ 1 3 -458.874996211148243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1370 % Double Excitation Contribution (+/-): 0.2153 % / 0.6477 % ||T1||/||T2|| : 10.7179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.029425 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020012 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.023343 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024864 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020012 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.023343 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6273 % Double Excitation Contribution (+/-): 0.0853 % / 0.2874 % ||T1||/||T2|| : 16.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.852985 | | 2 2 | 1 2 | 44 | | -0.319984 | | 3 3 | 1 2 | 50 | | -0.319982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012724 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.014932 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.014932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6699 % Double Excitation Contribution (+/-): 0.0921 % / 0.2379 % ||T1||/||T2|| : 17.3773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.439789 | | 1 1 | 3 5 | 35 | | 0.211383 | | 2 2 | 1 2 | 44 | | 0.609743 | | 3 3 | 1 2 | 50 | | 0.609768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002615 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.004205 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007232 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.004980 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.002876 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002490 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002646 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002322 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002527 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003660 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006498 | | 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.002953 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003367 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004525 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002569 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006194 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006060 | | 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002317 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002648 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003831 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.002431 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002891 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005297 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003668 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004442 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.006712 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004603 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008419 | | 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002934 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003543 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.004837 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.003968 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004469 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003084 | | 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | -0.002326 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005685 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004536 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003401 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004525 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002569 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006194 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006059 | | 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002318 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002648 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003832 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.002432 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002891 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005297 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003668 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004442 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.006711 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004603 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008419 | | 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002934 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003542 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.004837 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.003968 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004469 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003084 | | 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | -0.002326 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005686 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004536 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003401 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.002600 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008595 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002972 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002972 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005597 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.002600 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002601 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003144 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006526 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003271 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.007091 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.006155 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.003133 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.009639 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003772 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003678 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.004878 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002743 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.007616 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002638 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.003982 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.006380 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003890 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003470 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003831 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.009639 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004469 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.007616 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003084 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003470 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.002793 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003272 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.004958 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003370 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003272 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.004958 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.008704 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003370 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002603 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003145 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006528 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003271 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.007091 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003832 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.009641 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004469 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.007616 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003084 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003470 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.006155 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.003133 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.009642 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003773 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003678 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.004879 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002743 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.007616 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002639 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.003982 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.006380 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003890 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003470 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003273 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.004958 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003370 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.002781 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003273 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.004957 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003370 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.002298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4251379683 11.5685925983 2 0.6346270677 17.2690809701 3 0.8763273131 23.8460792096 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.223788305379969 @@ 2 2 -459.014299205974680 @@ 2 3 -458.772598960634923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0052 % Double Excitation Contribution : 1.9948 % ||T1||/||T2|| : 7.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.987707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036270 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.058654 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032336 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.046904 | | 1 1 2 1 | 3 6 2 5 | 26 38 | 1247 | -0.028456 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.030031 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028537 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution : 1.4305 % ||T1||/||T2|| : 8.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.978275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024257 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028839 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.038754 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.028036 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028014 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution : 1.9710 % ||T1||/||T2|| : 7.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.976070 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.037625 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.034043 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.034199 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029215 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028078 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4110859277 11.1862171210 2 0.5810312277 15.8106639738 3 0.8448705212 22.9900963607 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.237840346041367 @@ 2 2 -459.067895046045294 @@ 2 3 -458.804055752482554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3788 % Double Excitation Contribution (+/-): 0.1738 % / 0.4474 % ||T1||/||T2|| : 12.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.991433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017835 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025696 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019431 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023177 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6742 % Double Excitation Contribution (+/-): 0.0689 % / 0.2569 % ||T1||/||T2|| : 17.4917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011566 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.014481 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013464 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.011415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4923 % Double Excitation Contribution (+/-): 0.1208 % / 0.3869 % ||T1||/||T2|| : 13.9989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.966614 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4251379683 11.5685925983 2 0.6346270677 17.2690809701 3 0.8763273131 23.8460792096 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.223788305379969 @@ 3 2 -459.014299205974680 @@ 3 3 -458.772598960634923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0052 % Double Excitation Contribution : 1.9948 % ||T1||/||T2|| : 7.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.987707 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028537 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.030031 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036270 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.046904 | | 1 2 3 2 | 8 1 1 1 | 25 41 | 1345 | -0.028456 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.058654 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032336 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution : 1.4305 % ||T1||/||T2|| : 8.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.978275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024257 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028014 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028839 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.038754 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.028036 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution : 1.9710 % ||T1||/||T2|| : 7.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.976070 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.034199 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029215 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.037625 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.034043 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028078 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4110859277 11.1862171210 2 0.5810312277 15.8106639738 3 0.8448705212 22.9900963607 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.237840346041423 @@ 3 2 -459.067895046045294 @@ 3 3 -458.804055752482554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3788 % Double Excitation Contribution (+/-): 0.1738 % / 0.4474 % ||T1||/||T2|| : 12.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.991433 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017835 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023177 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025696 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018057 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6742 % Double Excitation Contribution (+/-): 0.0689 % / 0.2569 % ||T1||/||T2|| : 17.4917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011566 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013464 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.014481 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.011415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4923 % Double Excitation Contribution (+/-): 0.1208 % / 0.3869 % ||T1||/||T2|| : 13.9989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.966614 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.019610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014251 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8473241930 23.0568641669 2 0.8478946930 23.0723882598 3 0.9416521905 25.6236595473 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.801602080675195 @@ 4 2 -458.801031580744052 @@ 4 3 -458.707274083223581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6307 % Double Excitation Contribution : 1.3693 % ||T1||/||T2|| : 8.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.697356 | | 3 2 | 1 2 | 9 | | 0.697407 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024991 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.024990 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.024990 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6075 % Double Excitation Contribution : 1.3925 % ||T1||/||T2|| : 8.4150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699206 | | 3 2 | 1 2 | 9 | | 0.699465 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025036 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution : 1.3365 % ||T1||/||T2|| : 8.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.697789 | | 3 2 | 2 2 | 10 | | -0.697801 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.025986 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.025986 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.025985 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.025985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023122 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8102339895 22.0475883886 2 0.8496428041 23.1199567838 3 0.8995486658 24.4779643619 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.838692284191495 @@ 4 2 -458.799283469596730 @@ 4 3 -458.749377607858662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6417 % Double Excitation Contribution (+/-): 0.0872 % / 0.2710 % ||T1||/||T2|| : 16.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699848 | | 3 2 | 1 2 | 9 | | 0.699847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002748 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008370 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002748 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003248 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004809 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003248 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007640 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004809 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008370 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007640 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003147 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007161 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003759 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006848 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004855 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005319 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011869 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002573 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004249 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.002802 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006538 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002528 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004936 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007549 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005607 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003432 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003174 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004531 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002563 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005319 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011869 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002573 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004936 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007549 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002563 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003147 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005607 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007161 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004249 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003759 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.002802 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003433 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006848 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006538 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003174 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004855 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004531 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002528 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005698 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003268 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004121 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004582 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005154 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002615 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008695 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005698 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005154 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005799 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003215 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002615 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003268 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011255 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008695 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005799 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007038 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008540 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004121 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003215 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008878 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008540 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004582 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003657 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005240 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007036 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002852 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007637 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003263 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002886 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003254 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.002775 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005387 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005063 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005402 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004264 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003264 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004593 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005638 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002605 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004675 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003458 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003580 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005125 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003458 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003581 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003657 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005241 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007036 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002852 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004264 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003264 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.002775 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005387 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005063 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005402 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007637 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003263 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005125 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002886 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004675 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004593 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005638 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002605 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199641 Printed all double excitations greater than 0.002394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5890 % Double Excitation Contribution (+/-): 0.0861 % / 0.3249 % ||T1||/||T2|| : 15.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701057 | | 3 2 | 1 2 | 9 | | -0.701056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010314 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003977 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008367 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003977 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003380 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003535 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005366 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003380 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007627 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005366 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008367 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007627 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003263 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007394 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.003815 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007076 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004999 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005422 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007076 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004436 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.002867 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006720 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002576 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006720 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005772 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003609 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003179 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004607 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003179 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005422 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007076 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006720 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003179 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003263 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005772 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007394 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004436 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003815 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.002868 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003609 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007076 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006720 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003179 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004999 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004607 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002576 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005804 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003657 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004971 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004512 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.009040 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.005890 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007682 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006088 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005804 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005804 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010794 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007683 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006391 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005431 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006088 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004385 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004613 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003657 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004312 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003657 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005804 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003657 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.009040 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004512 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004971 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006574 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006391 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003703 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004312 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004512 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.002970 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004512 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007147 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005521 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003765 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005422 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007147 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002877 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010707 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003014 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002927 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003455 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.002851 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005512 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005160 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005521 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003813 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004185 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004727 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005760 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002745 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.002762 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006430 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003334 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007147 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005521 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003529 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003737 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005218 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003529 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003737 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003765 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005422 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007147 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002877 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003813 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004185 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.002852 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005512 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005160 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005521 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010707 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003014 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005218 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002927 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.002762 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006430 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003334 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004727 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005761 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002745 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.002564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7227 % Double Excitation Contribution (+/-): 0.0578 % / 0.2195 % ||T1||/||T2|| : 18.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.696048 | | 3 2 | 2 2 | 10 | | 0.696040 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012221 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199723 Printed all double excitations greater than 0.010532 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -459.6489262737051718 Iter. 1: Coupled cluster CCSD energy : -459.6603987403884162 Iter. 2: Coupled cluster CCSD energy : -459.6626483635759541 Iter. 3: Coupled cluster CCSD energy : -459.6627171865634409 Iter. 4: Coupled cluster CCSD energy : -459.6627129440535100 Iter. 5: Coupled cluster CCSD energy : -459.6627114020193403 Iter. 6: Coupled cluster CCSD energy : -459.6627121401647287 Iter. 7: Coupled cluster CCSD energy : -459.6627120923363350 Iter. 8: Coupled cluster CCSD energy : -459.6627120909748214 CCSD energy converged to within 0.10D-07 is -459.662712090975 Final 2-norm of the CC vector function: 5.27781099D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6489262737 Total CCSD energy: -459.6627120910 +--------------------------------------------+ ! 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: 2705 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 0.6057519454 16.4833489212 2 0.8128872330 22.1197868179 3 0.8429758197 22.9385389092 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.056960145612322 @@ 1 2 -458.849824857925682 @@ 1 3 -458.819736271286956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2093 % Double Excitation Contribution : 4.7907 % ||T1||/||T2|| : 4.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.085900 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050999 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.066919 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050999 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.066919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8196 % Double Excitation Contribution : 4.1804 % ||T1||/||T2|| : 4.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.891375 | | 2 2 | 1 2 | 44 | | 0.225772 | | 3 3 | 1 2 | 50 | | 0.225772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076402 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041598 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041598 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046691 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.044967 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.044967 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046691 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.044967 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.044967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6015 % Double Excitation Contribution : 2.3985 % ||T1||/||T2|| : 6.3791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.696466 | | 3 3 | 1 2 | 50 | | -0.696466 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007475 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.007072 | | 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.009808 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.006215 | | 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.013047 | | 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007475 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.007072 | | 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.009808 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.006215 | | 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.013047 | | 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | -0.025828 | | 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | -0.016917 | | 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | 0.016735 | | 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | 0.025828 | | 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | 0.016917 | | 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | -0.016735 | | 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | -0.011823 | | 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | 0.010167 | | 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | 0.019173 | | 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | 0.010010 | | 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | -0.020492 | | 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | -0.007283 | | 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014513 | | 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016723 | | 1 2 2 1 | 2 2 2 4 | 25 11 | 1689 | 0.006209 | | 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007101 | | 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.011193 | | 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017016 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012630 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.006587 | | 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.008872 | | 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.008050 | | 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009683 | | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029376 | | 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020135 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.010834 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.029905 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.026555 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028920 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.018581 | | 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.018881 | | 1 1 2 2 | 3 3 2 2 | 26 26 | 1729 | -0.006201 | | 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | -0.013679 | | 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | 0.013278 | | 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | 0.024241 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.012484 | | 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | -0.008172 | | 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | -0.009340 | | 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | -0.013075 | | 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | 0.011823 | | 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | -0.010167 | | 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | -0.019173 | | 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | -0.010010 | | 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | 0.020492 | | 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | 0.007283 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029376 | | 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020135 | | 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014513 | | 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016723 | | 1 3 3 1 | 2 2 2 4 | 27 11 | 2301 | -0.006209 | | 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007101 | | 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.011193 | | 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017016 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012630 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.006587 | | 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.008872 | | 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.008050 | | 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009683 | | 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | 0.013075 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.012484 | | 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | 0.008172 | | 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | 0.009340 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.010834 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.029905 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.026555 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028920 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.018581 | | 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.018881 | | 1 1 3 3 | 3 3 2 2 | 28 28 | 2345 | 0.006201 | | 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | 0.013679 | | 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | -0.013278 | | 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | 0.024241 | | 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.021280 | | 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.017921 | | 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.021280 | | 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.017921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.006195 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.5917174576 16.1014510830 2 0.7249171937 19.7260002783 3 0.7707824614 20.9740577001 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.070994633355099 @@ 1 2 -458.937794897270351 @@ 1 3 -458.891929629551896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6984 % Double Excitation Contribution (+/-): 0.2214 % / 1.0802 % ||T1||/||T2|| : 8.7079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037016 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026320 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.032947 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026320 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.032947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3263 % Double Excitation Contribution (+/-): 0.1029 % / 0.5708 % ||T1||/||T2|| : 12.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.874135 | | 2 2 | 1 2 | 44 | | -0.289690 | | 3 3 | 1 2 | 50 | | -0.289689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018983 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019319 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017539 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019319 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017539 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016607 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016607 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016607 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4767 % Double Excitation Contribution (+/-): 0.1112 % / 0.4121 % ||T1||/||T2|| : 13.7874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.397148 | | 2 2 | 1 2 | 44 | | 0.625978 | | 3 3 | 1 2 | 50 | | 0.625991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005317 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003222 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009076 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006468 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002957 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002920 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003391 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.002896 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.009811 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002963 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003153 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005552 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003266 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005711 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006182 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003291 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003945 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003045 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003080 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005583 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005360 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008590 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006105 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011220 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004352 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006562 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005851 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004345 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003733 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006192 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004537 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003186 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005552 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003266 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005711 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006182 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003291 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003945 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003045 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003080 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005583 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005360 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008590 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006105 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011220 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004352 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006562 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005851 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004345 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003733 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006192 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004537 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003186 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003641 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011901 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004071 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004071 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006305 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003641 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003198 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007616 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004979 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009303 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003100 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008296 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004910 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012198 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005301 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005480 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007460 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004817 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010240 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004330 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005921 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.009887 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005178 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003926 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003945 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012198 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004345 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010240 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003733 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003926 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003917 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004071 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007391 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003988 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004071 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007391 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010742 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003988 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003198 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007616 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004979 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009303 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003100 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003945 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012199 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004345 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010240 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003733 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003926 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008296 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004910 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012199 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005301 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005480 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007460 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004817 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010240 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004330 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005921 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.009887 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005178 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003926 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004072 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007391 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003988 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003918 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004072 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007391 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003988 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.002894 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4220450038 11.4844287531 2 0.6311201053 17.1736516690 3 0.8671053757 23.5951375291 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.240667087146392 @@ 2 2 -459.031591985634464 @@ 2 3 -458.795606715258543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1616 % Double Excitation Contribution : 2.8384 % ||T1||/||T2|| : 5.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.983379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036397 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.072238 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037718 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.051784 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038848 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.033800 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.033800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5546 % Double Excitation Contribution : 2.4454 % ||T1||/||T2|| : 6.3162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041141 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053412 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.040860 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033045 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2012 % Double Excitation Contribution : 3.7988 % ||T1||/||T2|| : 5.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.967568 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054649 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.050777 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.048870 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4085598479 11.1174789932 2 0.5789184915 15.7531734985 3 0.8372823944 22.7836129257 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.254152243101601 @@ 2 2 -459.083793599474348 @@ 2 3 -458.825429696594654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1932 % Double Excitation Contribution (+/-): 0.1731 % / 0.6337 % ||T1||/||T2|| : 11.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018445 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030976 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019225 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0710 % / 0.4354 % ||T1||/||T2|| : 14.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014412 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019330 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014540 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017119 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0815 % Double Excitation Contribution (+/-): 0.1367 % / 0.7817 % ||T1||/||T2|| : 10.3863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.966513 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030675 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4220450038 11.4844287531 2 0.6311201053 17.1736516690 3 0.8671053757 23.5951375291 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.240667087146392 @@ 3 2 -459.031591985634520 @@ 3 3 -458.795606715258543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1616 % Double Excitation Contribution : 2.8384 % ||T1||/||T2|| : 5.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.983379 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.033800 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038848 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036397 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.051784 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.072238 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037718 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.033800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5546 % Double Excitation Contribution : 2.4454 % ||T1||/||T2|| : 6.3162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973769 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033045 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041141 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053412 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.040860 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2012 % Double Excitation Contribution : 3.7988 % ||T1||/||T2|| : 5.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.967568 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.048870 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043017 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054649 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.050777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4085598479 11.1174789932 2 0.5789184915 15.7531734985 3 0.8372823944 22.7836129257 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.254152243101601 @@ 3 2 -459.083793599474348 @@ 3 3 -458.825429696594654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1932 % Double Excitation Contribution (+/-): 0.1731 % / 0.6337 % ||T1||/||T2|| : 11.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990500 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018445 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026547 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030976 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0710 % / 0.4354 % ||T1||/||T2|| : 14.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014412 | | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014540 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017119 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019330 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0815 % Double Excitation Contribution (+/-): 0.1367 % / 0.7817 % ||T1||/||T2|| : 10.3863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.966513 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030675 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.021113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8413939374 22.8954937034 2 0.8429756909 22.9385354060 3 0.9359318911 25.4680022838 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.821318153540972 @@ 4 2 -458.819736400029740 @@ 4 3 -458.726780199848349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3030 % Double Excitation Contribution : 2.6970 % ||T1||/||T2|| : 6.0066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693689 | | 3 2 | 1 2 | 9 | | 0.693690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007177 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020401 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007177 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010357 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010357 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022551 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007659 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020401 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022551 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007659 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015401 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007034 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030522 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030522 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011736 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021191 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021191 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014566 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007133 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008639 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010806 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030522 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021191 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014566 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015401 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011736 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007133 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007034 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008639 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030522 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021191 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010806 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029781 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018220 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025077 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014374 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029781 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029781 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014374 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018220 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007150 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018220 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029781 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018220 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025077 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007150 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025077 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025077 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.021738 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018741 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021738 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022164 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012091 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007453 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013910 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010474 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012155 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018741 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022164 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007810 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006946 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008111 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013910 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.021738 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018741 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.021738 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022164 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007810 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010474 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012154 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018741 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022164 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012091 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007453 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008111 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013910 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006946 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2772 % Double Excitation Contribution : 2.7228 % ||T1||/||T2|| : 5.9772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695309 | | 3 2 | 1 2 | 9 | | 0.695308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023607 | | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.010150 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019141 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.010150 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009994 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009994 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020458 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007271 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019141 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.020458 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007271 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014489 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.029327 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.016695 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007090 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011174 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020101 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.016988 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.012609 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008857 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009666 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.008037 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.016695 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.016988 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.008037 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.007090 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.012609 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014489 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.011174 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.008857 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029327 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020101 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009666 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.028874 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018550 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024201 | | 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026512 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.021636 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.029854 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.026513 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012464 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.028874 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.029854 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.018850 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018550 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.026513 | | 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.012382 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.008158 | | 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013656 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012464 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.008158 | | 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.026107 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009324 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.018850 | | 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013656 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009324 | | 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.008200 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024201 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021244 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.031575 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011025 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007060 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014983 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009792 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013026 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017891 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.019994 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008938 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008363 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018431 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007463 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007463 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021245 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.019994 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008938 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009792 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013026 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017891 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.031575 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011025 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.007060 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008363 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018431 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4503 % Double Excitation Contribution : 2.5497 % ||T1||/||T2|| : 6.1822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.694744 | | 3 2 | 2 2 | 10 | | -0.694744 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032455 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032455 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032455 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031936 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.8066865920 21.9510587906 2 0.8424703712 22.9247849572 3 0.8960457448 24.3826450324 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.856025499022792 @@ 4 2 -458.820241719740693 @@ 4 3 -458.766666346140539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3978 % Double Excitation Contribution (+/-): 0.0932 % / 0.5089 % ||T1||/||T2|| : 12.8480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699580 | | 3 2 | 1 2 | 9 | | 0.699580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003368 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009651 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003368 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005031 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004577 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005031 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010480 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003696 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004577 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009651 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010480 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003696 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003968 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009230 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005810 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007538 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006468 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005157 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014909 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003415 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003473 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006267 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004591 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007684 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004202 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004580 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010582 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006910 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004291 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003911 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005097 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005157 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014909 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003473 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004580 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010582 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003968 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003415 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006910 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009230 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006267 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005810 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004591 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004291 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007538 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007684 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003911 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006468 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005097 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004202 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006935 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003794 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004660 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004948 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007381 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003582 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014659 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006935 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007381 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009269 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003766 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003582 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003794 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012043 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014659 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009269 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008200 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012364 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004660 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003766 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009223 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012364 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004948 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003903 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004373 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011053 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011745 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003818 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004390 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003749 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004986 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006039 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006888 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009395 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005722 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004780 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004597 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006415 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003351 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003722 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006819 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003137 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003636 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003171 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004259 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005373 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003636 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003171 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004259 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003903 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004373 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011053 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005722 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004780 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004986 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006039 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006888 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009395 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011745 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003818 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005373 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004390 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003722 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006819 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003137 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004597 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006415 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003351 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1602 % Double Excitation Contribution (+/-): 0.1238 % / 0.7160 % ||T1||/||T2|| : 10.8666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700820 | | 3 2 | 1 2 | 9 | | -0.700820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.012391 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.005246 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010249 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.005246 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005317 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005581 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.005317 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011055 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003791 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005581 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010249 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011055 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003791 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003899 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.010513 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006321 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.008801 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006884 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004951 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008801 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.007515 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005122 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008828 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.004477 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.008828 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.007187 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004827 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005459 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004951 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008801 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.008828 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003899 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007187 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010513 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.007515 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006321 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005122 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004827 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.008801 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008828 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006884 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005459 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004477 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007739 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.004748 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005002 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.005735 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.012833 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.014296 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.016634 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.015046 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.007739 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007739 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.018264 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.016634 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.010181 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.007580 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.015046 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.005638 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.007031 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004748 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.007394 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004748 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007739 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.004748 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.012833 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005735 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005002 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.009058 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.010181 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004607 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.007394 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005735 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.004104 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005735 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.011261 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.009529 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004360 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004951 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011261 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016685 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003802 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.004348 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.004040 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.005028 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006227 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.007143 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009529 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003936 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005261 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005049 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.006473 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003804 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.009072 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.004386 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.011261 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.009529 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.004309 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.005266 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005725 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.004309 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.005266 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.004360 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004951 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011261 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003936 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005261 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005028 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006227 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007143 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009529 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016685 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003802 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005725 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004348 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003804 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.009072 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.004386 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005049 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006473 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.003666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.0651 % / 0.4453 % ||T1||/||T2|| : 13.9613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.696511 | | 3 2 | 2 2 | 10 | | 0.696511 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016733 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014289 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -459.6627120909748214 Iter. 1: Coupled cluster CC3 energy : -459.6647676323228779 Iter. 2: Coupled cluster CC3 energy : -459.6648936944939692 Iter. 3: Coupled cluster CC3 energy : -459.6649126622423864 Iter. 4: Coupled cluster CC3 energy : -459.6649124844670951 Iter. 5: Coupled cluster CC3 energy : -459.6649126167509962 Iter. 6: Coupled cluster CC3 energy : -459.6649126164814447 CC3 energy converged to within 0.10D-07 is -459.664912616481 Final 2-norm of the CC vector function: 1.12203365D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6627120910 Total CC3 energy: -459.6649126165 +--------------------------------------------+ ! 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: 2705 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= 0.842976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6048008382 16.4574679782 2 0.8117134734 22.0878471944 3 0.8407872157 22.8789839654 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.060111778302883 @@ 1 2 -458.853199143033976 @@ 1 3 -458.824125400775642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5870 % Double Excitation Contribution : 5.4130 % ||T1||/||T2|| : 4.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091399 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055743 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071357 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055743 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194512 Printed all double excitations greater than 0.046532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4805 % Double Excitation Contribution : 4.5195 % ||T1||/||T2|| : 4.5963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.888105 | | 2 2 | 1 2 | 44 | | 0.229100 | | 3 3 | 1 2 | 50 | | 0.229100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079789 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043226 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043226 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048481 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046665 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046665 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048481 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046665 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2868 % Double Excitation Contribution : 2.7132 % ||T1||/||T2|| : 5.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.695267 | | 3 3 | 1 2 | 50 | | -0.695267 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.038394 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.038394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.032944 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= 0.840787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604801 16.457475 2 0.811714 22.087875 3 0.840789 22.879033 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.824123588388659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5870 % Double Excitation Contribution : 5.4130 % ||T1||/||T2|| : 4.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091399 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055743 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071357 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055743 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194512 Printed all double excitations greater than 0.046532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4805 % Double Excitation Contribution : 4.5195 % ||T1||/||T2|| : 4.5963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.888105 | | 2 2 | 1 2 | 44 | | 0.229100 | | 3 3 | 1 2 | 50 | | 0.229100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079789 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043226 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043226 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048481 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046665 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046665 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048481 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046665 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2868 % Double Excitation Contribution : 2.7132 % ||T1||/||T2|| : 5.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.695267 | | 3 3 | 1 2 | 50 | | -0.695267 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.038394 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.038394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.032944 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= 0.811714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604817 16.457920 2 0.811732 22.088356 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.853180446241424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5932 % Double Excitation Contribution : 5.4068 % ||T1||/||T2|| : 4.1827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091343 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055690 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071315 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055690 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4833 % Double Excitation Contribution : 4.5167 % ||T1||/||T2|| : 4.5978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.888127 | | 2 2 | 1 2 | 44 | | 0.229089 | | 3 3 | 1 2 | 50 | | 0.229089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079764 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043210 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043210 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048465 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046651 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046651 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048465 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046651 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042505 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604912 16.460492 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.060000639942700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6363 % Double Excitation Contribution : 5.3637 % ||T1||/||T2|| : 4.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091010 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055350 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071032 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055350 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046319 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.770782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5910088352 16.0821684849 2 0.7239439270 19.6995163435 3 0.7694950010 20.9390241192 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.073903781326976 @@ 1 2 -458.940968689501688 @@ 1 3 -458.895417615506801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5346 % Double Excitation Contribution (+/-): 0.2491 % / 1.2163 % ||T1||/||T2|| : 8.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039452 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028605 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035090 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028605 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2862 % Double Excitation Contribution (+/-): 0.1078 % / 0.6060 % ||T1||/||T2|| : 11.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.870002 | | 2 2 | 1 2 | 44 | | -0.295911 | | 3 3 | 1 2 | 50 | | -0.295910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017068 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017068 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017068 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4419 % Double Excitation Contribution (+/-): 0.1164 % / 0.4417 % ||T1||/||T2|| : 13.3484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.401727 | | 2 2 | 1 2 | 44 | | 0.624627 | | 3 3 | 1 2 | 50 | | 0.624633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005545 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003362 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009415 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006715 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002994 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.003006 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003478 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003124 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.010243 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002999 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003235 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005712 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003405 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005920 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006417 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003370 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003860 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003079 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003413 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005827 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005628 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008930 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006420 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011858 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004412 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006843 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006101 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004292 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003804 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006352 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004568 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003318 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005712 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003405 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005920 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006417 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003370 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003860 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003079 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003413 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005827 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005628 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008930 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006420 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011858 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004412 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006843 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006101 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004292 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003805 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006353 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004568 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003318 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003612 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012130 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004129 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004129 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006568 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003612 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003272 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007765 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005131 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009544 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003089 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008494 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005005 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012396 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005450 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005730 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007939 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004935 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010440 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004312 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006493 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.010327 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005419 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003965 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003860 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012396 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004292 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010440 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003804 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003965 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004330 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004508 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007761 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004217 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004508 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007761 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010926 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004217 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003272 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007765 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005131 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009544 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003089 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003860 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012396 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004292 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010441 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003804 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003965 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008494 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005005 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012396 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005450 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005730 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007939 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004935 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010441 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004312 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006493 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.010327 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005419 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003965 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004509 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007761 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004218 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004330 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004509 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007761 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004217 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002988 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= 0.769495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591008 16.082145 2 0.723944 19.699525 3 0.769495 20.939037 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 -458.895417140037978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5346 % Double Excitation Contribution (+/-): 0.2491 % / 1.2163 % ||T1||/||T2|| : 8.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039452 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028605 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035090 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028605 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2862 % Double Excitation Contribution (+/-): 0.1078 % / 0.6060 % ||T1||/||T2|| : 11.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.870004 | | 2 2 | 1 2 | 44 | | -0.295908 | | 3 3 | 1 2 | 50 | | -0.295907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017068 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017068 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017068 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4419 % Double Excitation Contribution (+/-): 0.1164 % / 0.4417 % ||T1||/||T2|| : 13.3484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.401725 | | 2 2 | 1 2 | 44 | | 0.624628 | | 3 3 | 1 2 | 50 | | 0.624634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005545 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003362 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009415 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006715 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002994 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.003006 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003478 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003124 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.010243 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002999 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003235 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005712 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003405 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005920 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006417 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003370 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003860 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003079 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003413 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005827 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005628 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008930 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006420 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011858 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004412 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006843 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006101 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004292 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003804 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006352 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004568 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003318 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005712 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003405 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005920 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006417 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003370 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003860 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003079 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003413 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005827 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005628 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008930 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006420 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011858 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004412 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006843 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006101 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004292 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003805 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006353 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004568 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003318 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003612 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012130 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004129 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004129 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006568 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003612 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003272 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007765 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005131 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009544 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003089 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008494 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005005 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012396 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005450 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005730 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007939 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004935 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010440 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004312 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006493 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.010327 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005419 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003965 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003860 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012396 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004292 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010440 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003804 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003965 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004330 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004508 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007761 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004217 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004508 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007761 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010926 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004217 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003272 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007765 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005131 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009544 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003089 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003860 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012396 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004292 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010441 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003804 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003965 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008494 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005005 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012396 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005450 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005730 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007939 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004935 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010441 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004312 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006493 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.010327 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005419 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003965 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004509 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007761 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004218 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004330 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004509 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007761 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004217 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002988 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= 0.723944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591024 16.082581 2 0.723957 19.699862 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.940955972002826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5369 % Double Excitation Contribution (+/-): 0.2486 % / 1.2145 % ||T1||/||T2|| : 8.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039422 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028570 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035065 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028570 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2863 % Double Excitation Contribution (+/-): 0.1078 % / 0.6059 % ||T1||/||T2|| : 11.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.870003 | | 2 2 | 1 2 | 44 | | -0.295910 | | 3 3 | 1 2 | 50 | | -0.295909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017069 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017069 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017069 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016896 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591075 16.083958 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.073838032855122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5442 % Double Excitation Contribution (+/-): 0.2474 % / 1.2084 % ||T1||/||T2|| : 8.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039323 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028460 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034977 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028460 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024131 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.867105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4210766150 11.4580775530 2 0.6291316057 17.1195418409 3 0.8657937897 23.5594474587 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.243836001465240 @@ 2 2 -459.035781010797962 @@ 2 3 -458.799118826761060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution : 3.1250 % ||T1||/||T2|| : 5.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.981920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039085 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076490 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039482 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055932 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4098 % Double Excitation Contribution : 2.5902 % ||T1||/||T2|| : 6.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042172 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055704 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042545 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033519 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8700 % Double Excitation Contribution : 4.1300 % ||T1||/||T2|| : 4.8180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.965473 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057496 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.052812 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.050528 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040645 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= 0.865794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421077 11.458089 2 0.629133 17.119572 3 0.865794 23.559463 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.799118243618523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution : 3.1250 % ||T1||/||T2|| : 5.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.981920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039085 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076490 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039482 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055932 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4098 % Double Excitation Contribution : 2.5902 % ||T1||/||T2|| : 6.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042172 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055704 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042545 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033519 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8700 % Double Excitation Contribution : 4.1300 % ||T1||/||T2|| : 4.8180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.965473 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057496 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.052812 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.050528 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040645 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= 0.629133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421194 11.461278 2 0.629327 17.124865 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= 0.629327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421194 11.461276 2 0.629327 17.124861 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.035585541223725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8976 % Double Excitation Contribution : 3.1024 % ||T1||/||T2|| : 5.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.982035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038892 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076136 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039357 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055579 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4199 % Double Excitation Contribution : 2.5801 % ||T1||/||T2|| : 6.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042105 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055553 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042405 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033487 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032126 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421287 11.463807 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.243625434537080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9145 % Double Excitation Contribution : 3.0855 % ||T1||/||T2|| : 5.6045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.982121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038754 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.075869 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039269 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055316 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035131 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.837282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4077239232 11.0947323257 2 0.5773997993 15.7118477827 3 0.8363226469 22.7574968690 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.257188693285457 @@ 2 2 -459.087512817139043 @@ 2 3 -458.828589969553775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.1917 % / 0.6982 % ||T1||/||T2|| : 10.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019776 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032824 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020925 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028626 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020055 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014911 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017365 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9958 % Double Excitation Contribution (+/-): 0.1479 % / 0.8563 % ||T1||/||T2|| : 9.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.965679 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032158 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020042 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= 0.836323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407724 11.094729 2 0.577400 15.711863 3 0.836323 22.757497 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 -458.828589947936450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.1917 % / 0.6982 % ||T1||/||T2|| : 10.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019776 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032824 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020925 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028626 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020055 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014911 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017365 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9958 % Double Excitation Contribution (+/-): 0.1479 % / 0.8563 % ||T1||/||T2|| : 9.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.965679 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032158 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020042 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= 0.577400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407839 11.097877 2 0.577585 15.716878 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= 0.577585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407839 11.097877 2 0.577585 15.716876 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.087328048996824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1171 % Double Excitation Contribution (+/-): 0.1901 % / 0.6927 % ||T1||/||T2|| : 10.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019674 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032661 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028439 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4699 % Double Excitation Contribution (+/-): 0.0732 % / 0.4569 % ||T1||/||T2|| : 13.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014620 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020007 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014886 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017345 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014562 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407909 11.099769 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.257003609543688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1210 % Double Excitation Contribution (+/-): 0.1893 % / 0.6898 % ||T1||/||T2|| : 10.6189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019618 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032576 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020682 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028345 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018751 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.867105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4210766150 11.4580775530 2 0.6291316057 17.1195418409 3 0.8657937897 23.5594474587 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.243836001465240 @@ 3 2 -459.035781010797962 @@ 3 3 -458.799118826761060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution : 3.1250 % ||T1||/||T2|| : 5.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.981920 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041500 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039085 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055932 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076490 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4098 % Double Excitation Contribution : 2.5902 % ||T1||/||T2|| : 6.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973124 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033519 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042172 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055704 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042545 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8700 % Double Excitation Contribution : 4.1300 % ||T1||/||T2|| : 4.8180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.965473 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.050528 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043933 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057496 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.052812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040645 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= 0.865794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421077 11.458089 2 0.629133 17.119572 3 0.865794 23.559463 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.799118243618523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution : 3.1250 % ||T1||/||T2|| : 5.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.981920 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041500 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039085 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055932 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076490 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4098 % Double Excitation Contribution : 2.5902 % ||T1||/||T2|| : 6.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973124 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033519 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042172 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055704 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042545 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8700 % Double Excitation Contribution : 4.1300 % ||T1||/||T2|| : 4.8180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.965473 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.050528 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043933 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057496 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.052812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040645 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= 0.629133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421194 11.461278 2 0.629327 17.124865 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= 0.629327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421194 11.461276 2 0.629327 17.124861 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.035585541223725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8976 % Double Excitation Contribution : 3.1024 % ||T1||/||T2|| : 5.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.982035 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041290 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038892 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055579 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076136 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4199 % Double Excitation Contribution : 2.5801 % ||T1||/||T2|| : 6.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973173 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033487 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042105 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055553 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042405 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032126 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421287 11.463807 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.243625434537080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9145 % Double Excitation Contribution : 3.0855 % ||T1||/||T2|| : 5.6045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.982121 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041131 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038754 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055316 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.075869 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035131 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.837282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4077239232 11.0947323257 2 0.5773997993 15.7118477827 3 0.8363226469 22.7574968690 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.257188693285514 @@ 3 2 -459.087512817139043 @@ 3 3 -458.828589969553775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.1917 % / 0.6982 % ||T1||/||T2|| : 10.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990079 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019776 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028626 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032824 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018940 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 | | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014911 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017365 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020055 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9958 % Double Excitation Contribution (+/-): 0.1479 % / 0.8563 % ||T1||/||T2|| : 9.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.965679 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032158 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020042 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= 0.836323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407724 11.094729 2 0.577400 15.711863 3 0.836323 22.757497 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 -458.828589947936450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.1917 % / 0.6982 % ||T1||/||T2|| : 10.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990079 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019776 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028626 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032824 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018940 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 | | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014911 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017365 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020055 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9958 % Double Excitation Contribution (+/-): 0.1479 % / 0.8563 % ||T1||/||T2|| : 9.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.965679 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032158 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020042 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= 0.577400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407839 11.097877 2 0.577585 15.716878 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= 0.577585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407839 11.097877 2 0.577585 15.716876 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.087328048996824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1171 % Double Excitation Contribution (+/-): 0.1901 % / 0.6927 % ||T1||/||T2|| : 10.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990113 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019674 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028439 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032661 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018836 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4699 % Double Excitation Contribution (+/-): 0.0732 % / 0.4569 % ||T1||/||T2|| : 13.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014620 | | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014886 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017345 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020007 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014562 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407909 11.099769 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.257003609543688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1210 % Double Excitation Contribution (+/-): 0.1893 % / 0.6898 % ||T1||/||T2|| : 10.6189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990134 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019618 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028345 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032576 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018779 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018751 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.935932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8393433255 22.8396937137 2 0.8406991614 22.8765878853 3 0.9340196213 25.4159667736 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.825569291001102 @@ 4 2 -458.824213455103347 @@ 4 3 -458.730892995225304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1376 % Double Excitation Contribution : 2.8624 % ||T1||/||T2|| : 5.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692935 | | 3 2 | 1 2 | 9 | | 0.692935 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007438 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020721 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007438 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010794 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010794 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023125 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007597 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020721 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023125 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007597 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015828 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007277 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031019 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031019 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006973 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012247 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021575 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021575 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007353 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008864 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010949 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031019 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021575 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006973 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015828 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012247 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007353 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007277 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008864 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031019 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021575 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010949 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030387 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019321 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025460 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018165 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007289 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030387 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030387 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018165 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019321 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007638 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019321 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007289 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030387 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019321 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025460 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007638 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025460 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025460 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022380 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019422 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022380 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022784 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012407 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007852 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014443 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010805 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012553 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019422 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022784 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008251 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007356 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006820 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008436 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014443 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022380 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019422 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006801 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006801 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022380 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022784 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008251 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010805 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012553 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019422 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022784 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012407 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007852 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008436 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014443 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007356 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006820 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.006767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9155 % Double Excitation Contribution : 3.0845 % ||T1||/||T2|| : 5.6053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693937 | | 3 2 | 1 2 | 9 | | 0.693937 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038653 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3398 % Double Excitation Contribution : 2.6602 % ||T1||/||T2|| : 6.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.694053 | | 3 2 | 2 2 | 10 | | -0.694053 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033025 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033025 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033025 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032620 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= 0.934020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839345 22.839732 2 0.840701 22.876636 3 0.934021 25.416007 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 -458.730891511881623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1376 % Double Excitation Contribution : 2.8624 % ||T1||/||T2|| : 5.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692935 | | 3 2 | 1 2 | 9 | | 0.692935 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007438 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020721 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007438 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010794 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010794 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023125 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007597 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020721 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023125 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007597 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015828 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007277 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031019 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031019 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006973 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012247 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021575 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021575 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007353 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008864 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010949 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031019 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021575 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006973 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015828 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012247 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007353 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007277 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008864 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031019 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021575 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010949 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030387 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019321 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025460 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018165 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007289 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030387 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030387 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018165 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019321 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007638 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019321 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007289 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030387 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019321 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025460 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007638 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025460 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025460 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022380 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019422 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022380 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022784 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012407 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007852 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014443 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010805 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012553 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019422 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022784 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008251 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007356 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006821 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008436 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014443 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022380 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019422 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006801 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006801 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022380 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022784 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008251 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010805 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012553 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019422 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022784 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012407 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007852 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008436 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014443 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007356 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006821 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.006767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9155 % Double Excitation Contribution : 3.0845 % ||T1||/||T2|| : 5.6053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693937 | | 3 2 | 1 2 | 9 | | 0.693937 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038653 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3398 % Double Excitation Contribution : 2.6602 % ||T1||/||T2|| : 6.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.694053 | | 3 2 | 2 2 | 10 | | -0.694053 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033026 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033026 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033026 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032620 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= 0.840701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839417 22.841712 2 0.840789 22.879029 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.824123741971846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1426 % Double Excitation Contribution : 2.8574 % ||T1||/||T2|| : 5.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692957 | | 3 2 | 1 2 | 9 | | 0.692957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007435 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020713 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007435 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010782 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010782 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023110 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007596 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020713 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023110 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007596 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015818 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007271 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031006 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031006 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006960 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012231 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021563 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021563 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007345 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008861 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010946 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031006 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021563 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006960 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015818 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012231 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007345 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007271 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008861 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031006 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021563 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010946 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030362 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019296 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025452 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018002 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007261 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030362 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030362 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018002 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019296 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007622 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019296 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007261 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030362 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019296 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025452 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007622 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025452 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025452 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022364 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019406 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022364 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022765 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012400 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007844 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014434 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010783 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012544 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019406 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022765 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008240 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007330 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006816 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008429 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014434 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022364 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019406 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006791 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006791 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022364 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022765 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008240 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010783 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012544 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019406 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022765 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012400 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007844 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008429 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014434 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007330 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006816 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.006762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9305 % Double Excitation Contribution : 3.0695 % ||T1||/||T2|| : 5.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693992 | | 3 2 | 1 2 | 9 | | 0.693992 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038318 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196907 Printed all double excitations greater than 0.035040 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.839417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839418 22.841736 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.825494236821783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1426 % Double Excitation Contribution : 2.8574 % ||T1||/||T2|| : 5.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692957 | | 3 2 | 1 2 | 9 | | 0.692957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007435 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020713 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007435 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010782 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010782 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023110 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007596 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020713 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023110 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007596 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015818 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007271 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031006 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031006 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006960 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012231 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021563 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021563 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007345 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008861 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010946 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031006 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021563 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006960 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015818 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012231 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007345 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007271 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008861 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031006 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021563 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010946 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030362 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019296 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025452 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018002 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007261 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030362 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030362 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018002 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019296 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007622 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019296 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007261 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030362 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019296 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025452 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007622 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025452 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025452 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022364 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019406 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022364 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022765 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012400 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007844 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014434 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010783 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012544 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019406 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022765 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008240 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007330 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006816 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008429 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014434 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022364 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019406 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006791 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006791 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022364 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022765 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008240 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010783 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012544 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019406 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022765 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012400 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007844 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008429 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014434 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007330 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006816 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.006762 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.896046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8046433904 21.8954604492 2 0.8403742160 22.8677456726 3 0.8943348627 24.3360895600 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.860269226043670 @@ 4 2 -458.824538400450876 @@ 4 3 -458.770577753828036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3544 % Double Excitation Contribution (+/-): 0.0961 % / 0.5496 % ||T1||/||T2|| : 12.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699338 | | 3 2 | 1 2 | 9 | | 0.699338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0117 % Double Excitation Contribution (+/-): 0.1512 % / 0.8370 % ||T1||/||T2|| : 10.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700161 | | 3 2 | 1 2 | 9 | | -0.700161 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024585 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021492 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023396 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4677 % Double Excitation Contribution (+/-): 0.0680 % / 0.4643 % ||T1||/||T2|| : 13.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.696243 | | 3 2 | 2 2 | 10 | | 0.696243 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016966 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014592 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= 0.894335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804644 21.895487 2 0.840375 22.867771 3 0.894336 24.336117 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.770576738085367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3544 % Double Excitation Contribution (+/-): 0.0961 % / 0.5496 % ||T1||/||T2|| : 12.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699338 | | 3 2 | 1 2 | 9 | | 0.699338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0117 % Double Excitation Contribution (+/-): 0.1512 % / 0.8370 % ||T1||/||T2|| : 10.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700161 | | 3 2 | 1 2 | 9 | | -0.700161 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024585 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021492 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023396 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4677 % Double Excitation Contribution (+/-): 0.0680 % / 0.4643 % ||T1||/||T2|| : 13.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.696244 | | 3 2 | 2 2 | 10 | | 0.696244 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016966 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014592 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= 0.840375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804675 21.896314 2 0.840428 22.869199 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.824484992896998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3544 % Double Excitation Contribution (+/-): 0.0961 % / 0.5496 % ||T1||/||T2|| : 12.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699338 | | 3 2 | 1 2 | 9 | | 0.699338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0164 % Double Excitation Contribution (+/-): 0.1506 % / 0.8330 % ||T1||/||T2|| : 10.0332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700183 | | 3 2 | 1 2 | 9 | | -0.700183 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024230 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021352 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023287 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804716 21.897445 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.860196293408592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3555 % Double Excitation Contribution (+/-): 0.0959 % / 0.5486 % ||T1||/||T2|| : 12.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699343 | | 3 2 | 1 2 | 9 | | 0.699343 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003474 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009843 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003474 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005223 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004587 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005223 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010765 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004587 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009843 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010765 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004101 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009550 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005974 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007667 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006631 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005067 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015142 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003522 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003540 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006611 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004687 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007884 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004185 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004500 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010747 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007454 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004477 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003967 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005317 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005067 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015142 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003540 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004500 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010747 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004101 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003522 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007454 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009550 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006611 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005974 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004687 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004477 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007667 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007884 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003967 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006631 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005317 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004185 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007117 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003829 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004671 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005033 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009352 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004175 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015619 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007117 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009352 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009787 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004131 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004175 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003829 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012194 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015619 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009787 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008394 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012706 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004671 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004131 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009422 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012706 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005033 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003948 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004361 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011312 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012147 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003900 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003599 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004553 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003914 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005084 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006185 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007110 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009667 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005780 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005008 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004693 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003235 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006739 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003488 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003749 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007025 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003646 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003278 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004266 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003233 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005490 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003646 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003278 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004266 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003233 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003948 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004361 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011312 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005780 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005008 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005084 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006185 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007110 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009667 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012147 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003900 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003599 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005490 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004553 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003749 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007025 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004693 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003235 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006739 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003488 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.003211 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.4960425381 Total MP2 energy: -459.6485751732 Total CC2 energy: -459.6489262737 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6154414 | 16.74701 | 135073.779 | 97.05 | | ^1A1 | 2 | 0.8233401 | 22.40422 | 180702.265 | 97.87 | | ^1A1 | 3 | 0.8478948 | 23.07239 | 186091.396 | 98.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6001783 | 16.33168 | 131723.909 | 99.14 | | ^3A1 | 2 | 0.7298265 | 19.85959 | 160178.411 | 99.63 | | ^3A1 | 3 | 0.7739301 | 21.05971 | 169858.014 | 99.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4251380 | 11.56859 | 93306.998 | 98.01 | | ^1B1 | 2 | 0.6346271 | 17.26908 | 139284.540 | 98.57 | | ^1B1 | 3 | 0.8763273 | 23.84608 | 192331.612 | 98.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4110859 | 11.18622 | 90222.932 | 99.38 | | ^3B1 | 2 | 0.5810312 | 15.81066 | 127521.613 | 99.67 | | ^3B1 | 3 | 0.8448705 | 22.99010 | 185427.644 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4251380 | 11.56859 | 93306.998 | 98.01 | | ^1B2 | 2 | 0.6346271 | 17.26908 | 139284.540 | 98.57 | | ^1B2 | 3 | 0.8763273 | 23.84608 | 192331.612 | 98.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4110859 | 11.18622 | 90222.932 | 99.38 | | ^3B2 | 2 | 0.5810312 | 15.81066 | 127521.613 | 99.67 | | ^3B2 | 3 | 0.8448705 | 22.99010 | 185427.644 | 99.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8473242 | 23.05686 | 185966.163 | 98.63 | | ^1A2 | 2 | 0.8478947 | 23.07239 | 186091.373 | 98.61 | | ^1A2 | 3 | 0.9416522 | 25.62366 | 206668.765 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8102340 | 22.04759 | 177825.805 | 99.64 | | ^3A2 | 2 | 0.8496428 | 23.11996 | 186475.040 | 99.59 | | ^3A2 | 3 | 0.8995487 | 24.47796 | 197428.110 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0334848481 2 ^1A1 -458.8255861636 3 ^1A1 -458.8010314796 1 ^3A1 -459.0487479792 2 ^3A1 -458.9190997282 3 ^3A1 -458.8749962111 1 ^1B1 -459.2237883054 2 ^1B1 -459.0142992060 3 ^1B1 -458.7725989606 1 ^3B1 -459.2378403460 2 ^3B1 -459.0678950460 3 ^3B1 -458.8040557525 1 ^1B2 -459.2237883054 2 ^1B2 -459.0142992060 3 ^1B2 -458.7725989606 1 ^3B2 -459.2378403460 2 ^3B2 -459.0678950460 3 ^3B2 -458.8040557525 1 ^1A2 -458.8016020807 2 ^1A2 -458.8010315807 3 ^1A2 -458.7072740832 1 ^3A2 -458.8386922842 2 ^3A2 -458.7992834696 3 ^3A2 -458.7493776079 Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6489262737 Total CCSD energy: -459.6627120910 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6057519 | 16.48335 | 132947.184 | 95.21 | | ^1A1 | 2 | 0.8128872 | 22.11979 | 178408.124 | 95.82 | | ^1A1 | 3 | 0.8429758 | 22.93854 | 185011.806 | 97.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5917175 | 16.10145 | 129866.970 | 98.70 | | ^3A1 | 2 | 0.7249172 | 19.72600 | 159100.932 | 99.33 | | ^3A1 | 3 | 0.7707825 | 20.97406 | 169167.195 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4220450 | 11.48443 | 92628.171 | 97.16 | | ^1B1 | 2 | 0.6311201 | 17.17365 | 138514.851 | 97.55 | | ^1B1 | 3 | 0.8671054 | 23.59514 | 190307.631 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4085598 | 11.11748 | 89668.521 | 99.19 | | ^3B1 | 2 | 0.5789185 | 15.75317 | 127057.921 | 99.49 | | ^3B1 | 3 | 0.8372824 | 22.78361 | 183762.243 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4220450 | 11.48443 | 92628.171 | 97.16 | | ^1B2 | 2 | 0.6311201 | 17.17365 | 138514.851 | 97.55 | | ^1B2 | 3 | 0.8671054 | 23.59514 | 190307.631 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4085598 | 11.11748 | 89668.521 | 99.19 | | ^3B2 | 2 | 0.5789185 | 15.75317 | 127057.921 | 99.49 | | ^3B2 | 3 | 0.8372824 | 22.78361 | 183762.243 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8413939 | 22.89549 | 184664.623 | 97.30 | | ^1A2 | 2 | 0.8429757 | 22.93854 | 185011.777 | 97.28 | | ^1A2 | 3 | 0.9359319 | 25.46800 | 205413.305 | 97.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8066866 | 21.95106 | 177047.241 | 99.40 | | ^3A2 | 2 | 0.8424704 | 22.92478 | 184900.872 | 99.16 | | ^3A2 | 3 | 0.8960457 | 24.38265 | 196659.308 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0569601456 2 ^1A1 -458.8498248579 3 ^1A1 -458.8197362713 1 ^3A1 -459.0709946334 2 ^3A1 -458.9377948973 3 ^3A1 -458.8919296296 1 ^1B1 -459.2406670871 2 ^1B1 -459.0315919856 3 ^1B1 -458.7956067153 1 ^3B1 -459.2541522431 2 ^3B1 -459.0837935995 3 ^3B1 -458.8254296966 1 ^1B2 -459.2406670871 2 ^1B2 -459.0315919856 3 ^1B2 -458.7956067153 1 ^3B2 -459.2541522431 2 ^3B2 -459.0837935995 3 ^3B2 -458.8254296966 1 ^1A2 -458.8213181535 2 ^1A2 -458.8197364000 3 ^1A2 -458.7267801998 1 ^3A2 -458.8560254990 2 ^3A2 -458.8202417197 3 ^3A2 -458.7666663461 Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6627120910 Total CC3 energy: -459.6649126165 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6049120 | 16.46049 | 132762.832 | 94.64 | | ^1A1 | 2 | 0.8117322 | 22.08836 | 178154.617 | 95.48 | | ^1A1 | 3 | 0.8407890 | 22.87903 | 184531.860 | 97.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5910746 | 16.08396 | 129725.875 | 98.54 | | ^3A1 | 2 | 0.7239566 | 19.69986 | 158890.116 | 99.29 | | ^3A1 | 3 | 0.7694955 | 20.93904 | 168884.734 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4212872 | 11.46381 | 92461.848 | 96.91 | | ^1B1 | 2 | 0.6293271 | 17.12486 | 138121.327 | 97.42 | | ^1B1 | 3 | 0.8657944 | 23.55946 | 190019.899 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4079090 | 11.09977 | 89525.678 | 99.12 | | ^3B1 | 2 | 0.5775846 | 15.71688 | 126765.159 | 99.47 | | ^3B1 | 3 | 0.8363227 | 22.75750 | 183551.608 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4212872 | 11.46381 | 92461.848 | 96.91 | | ^1B2 | 2 | 0.6293271 | 17.12486 | 138121.327 | 97.42 | | ^1B2 | 3 | 0.8657944 | 23.55946 | 190019.899 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4079090 | 11.09977 | 89525.678 | 99.12 | | ^3B2 | 2 | 0.5775846 | 15.71688 | 126765.159 | 99.47 | | ^3B2 | 3 | 0.8363227 | 22.75750 | 183551.608 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8394184 | 22.84174 | 184231.038 | 97.14 | | ^1A2 | 2 | 0.8407889 | 22.87903 | 184531.827 | 96.93 | | ^1A2 | 3 | 0.9340211 | 25.41601 | 204993.936 | 97.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8047163 | 21.89745 | 176614.817 | 99.36 | | ^3A2 | 2 | 0.8404276 | 22.86920 | 184452.541 | 99.02 | | ^3A2 | 3 | 0.8943359 | 24.33612 | 196284.035 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0600006399 2 ^1A1 -458.8531804462 3 ^1A1 -458.8241235884 1 ^3A1 -459.0738380329 2 ^3A1 -458.9409559720 3 ^3A1 -458.8954171400 1 ^1B1 -459.2436254345 2 ^1B1 -459.0355855412 3 ^1B1 -458.7991182436 1 ^3B1 -459.2570036095 2 ^3B1 -459.0873280490 3 ^3B1 -458.8285899479 1 ^1B2 -459.2436254345 2 ^1B2 -459.0355855412 3 ^1B2 -458.7991182436 1 ^3B2 -459.2570036095 2 ^3B2 -459.0873280490 3 ^3B2 -458.8285899479 1 ^1A2 -458.8254942368 2 ^1A2 -458.8241237420 3 ^1A2 -458.7308915119 1 ^3A2 -458.8601962934 2 ^3A2 -458.8244849929 3 ^3A2 -458.7705767381 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 285.960 87.076 Date and time (Linux) : Thu Jan 16 08:15:54 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 46 seconds Total wall time used in DALTON: 1 minute 27 seconds Date and time (Linux) : Thu Jan 16 08:15:54 2020 Host name : nazare094.cluster