************************************************************************ *************** 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 08:17:57 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 2.400 ******************************************************************* *********** 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 0.06723189 Isotope 1 1 : 0.00000000 0.00000000 -2.33276811 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 -2.3327681116 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.580048 0.000000 1.000000 0.000000 IC 1.580048 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 319850.47 MHz ( 10.669063 cm-1) @ Nuclear repulsion energy : 7.083333333333 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 -1.18982601 -3.02423587 -10.08776500 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 -104.884348 -10.688110 -8.072904 -2.491484 -0.694605 -0.282172 -0.222224 -0.121294 -0.019006 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 08:17:57 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 -460.005503427 1.13D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003359 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.083637720 2.34D-01 -7.81D-02 5 2 2 0 Virial theorem: -V/T = 1.999634 @ MULPOP H 0.11; Cl -0.11; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.089128724 6.48D-02 -5.49D-03 5 2 2 0 Virial theorem: -V/T = 2.000295 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.089655810 1.56D-02 -5.27D-04 5 2 2 0 Virial theorem: -V/T = 2.000107 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -460.089699876 2.48D-03 -4.41D-05 5 2 2 0 Virial theorem: -V/T = 2.000127 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -460.089700777 6.33D-04 -9.01D-07 5 2 2 0 Virial theorem: -V/T = 2.000127 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -460.089700819 9.56D-05 -4.19D-08 5 2 2 0 Virial theorem: -V/T = 2.000129 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -460.089700820 1.22D-05 -1.32D-09 5 2 2 0 Virial theorem: -V/T = 2.000129 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -460.089700820 9.59D-07 -1.83D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.089700820005 9.59D-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 -104.84676791 -10.56943174 -8.03831524 -1.11457801 -0.62185171 0.14930507 0.49317403 0.72240118 0.89973826 0.98091707 1.34072912 2.43145555 3.23294474 2 B1 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139 3 B2 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139 4 A2 0.98091707 E(LUMO) : 0.14930507 au (symmetry 1) - E(HOMO) : -0.47174825 au (symmetry 2) ------------------------------------------ gap : 0.62105332 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.089700820005 @ Nuclear repulsion: 7.083333333333 @ Electronic energy: -467.173034153338 @ Final gradient norm: 0.000000958876 Date and time (Linux) : Thu Jan 16 08:17:57 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 -0.0000 -0.0004 0.0013 -0.3170 0.6360 -0.3227 1.7185 2 H :s 0.0001 0.0011 -0.0012 0.1412 -0.2116 -1.4020 -1.7099 3 H :pz -0.0000 -0.0004 0.0004 -0.0303 0.0320 -0.0023 -0.0504 4 Cl :s -1.0000 -0.0000 -0.0000 0.0001 0.0026 -0.0179 0.0131 5 Cl :s -0.0001 1.0015 -0.0050 0.0050 0.0101 -0.1033 0.0766 6 Cl :s -0.0008 0.0093 0.0029 -0.9200 -0.2804 0.1142 0.0858 7 Cl :s -0.0002 0.0006 -0.0007 0.0316 -0.1477 0.9765 -0.1098 8 Cl :pz 0.0000 -0.0056 -1.0000 -0.0074 0.0107 0.0072 -0.0287 9 Cl :pz -0.0001 -0.0016 0.0000 0.0954 -0.7614 -0.4213 -0.0018 10 Cl :pz 0.0001 0.0015 0.0010 -0.0361 0.0930 -0.6526 0.4291 11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852 12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852 13 Cl :dzz 0.0003 -0.0024 -0.0003 -0.0095 0.0374 -0.0437 0.2464 Orbital 8 9 10 11 12 13 1 H :s 0.0820 0.4318 -0.0000 1.5617 1.6466 -0.5052 2 H :s -0.1788 -1.7345 0.0000 -0.7779 -0.2106 0.6915 3 H :pz -0.1403 -0.2134 -0.0000 -0.2602 1.5353 -0.2791 4 Cl :s 0.1045 -0.1769 0.0000 0.0645 0.0242 0.0065 5 Cl :s 0.6673 -1.1556 0.0000 0.4137 0.1213 -0.5901 6 Cl :s 1.6052 -2.6713 0.0000 0.8525 -0.0646 -3.6130 7 Cl :s -2.2919 4.5119 -0.0000 -1.5188 -1.1387 -0.4936 8 Cl :pz 0.1346 0.1188 -0.0000 -0.0708 0.1865 -0.0590 9 Cl :pz 1.3508 1.0922 -0.0000 -0.4351 1.3734 -0.4141 10 Cl :pz -1.5947 -1.8381 0.0000 0.9317 -0.1494 0.4173 11 Cl :dxx 0.1242 -0.1669 -0.5000 0.3420 0.2800 1.0445 12 Cl :dyy 0.1242 -0.1669 0.5000 0.3420 0.2800 1.0445 13 Cl :dzz 0.2159 -0.2040 0.0000 -0.4375 -0.5558 1.1710 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0001 0.0238 -0.0229 -0.3222 1.0363 2 Cl :px 0.9999 -0.0011 -0.1919 0.0047 0.0057 3 Cl :px -0.0025 0.9688 -1.8129 0.0965 -0.0443 4 Cl :px 0.0007 0.0292 2.0709 0.0027 -0.2222 5 Cl :dxz -0.0002 -0.0161 0.0241 0.8562 0.6120 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0001 0.0238 -0.0229 -0.3222 1.0363 2 Cl :py 0.9999 -0.0011 -0.1919 0.0047 0.0057 3 Cl :py -0.0025 0.9688 -1.8129 0.0965 -0.0443 4 Cl :py 0.0007 0.0292 2.0709 0.0027 -0.2222 5 Cl :dyz -0.0002 -0.0161 0.0241 0.8562 0.6120 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 08:17:57 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 : -460.2460725764743188 Iter. 1: Coupled cluster CC2 energy : -460.2460704100306543 Iter. 2: Coupled cluster CC2 energy : -460.2465051850666669 Iter. 3: Coupled cluster CC2 energy : -460.2465245286630307 Iter. 4: Coupled cluster CC2 energy : -460.2465216416758835 Iter. 5: Coupled cluster CC2 energy : -460.2465215256665374 Iter. 6: Coupled cluster CC2 energy : -460.2465216794948333 Iter. 7: Coupled cluster CC2 energy : -460.2465216742702978 CC2 energy converged to within 0.10D-07 is -460.246521674270 Final 2-norm of the CC vector function: 1.37804897D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0897008200 Total MP2 energy: -460.2460725765 Total CC2 energy: -460.2465216743 +--------------------------------------------+ ! 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. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4951127429 13.4727030748 2 0.8048368580 21.9007249704 3 0.8572702777 23.3275108975 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.751408931350966 @@ 1 2 -459.441684816233249 @@ 1 3 -459.389251396599207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5955 % Double Excitation Contribution : 2.4045 % ||T1||/||T2|| : 6.3710 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 | | 0.977699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.044840 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.053599 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048644 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.039431 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.032802 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.039431 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.032801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6109 % Double Excitation Contribution : 2.3891 % ||T1||/||T2|| : 6.3919 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 | | 0.927652 | | 2 2 | 2 2 | 45 | | 0.228776 | | 3 3 | 2 2 | 51 | | 0.228779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044411 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.044386 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.033836 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.039803 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.039803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution : 1.3244 % ||T1||/||T2|| : 8.6318 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 | | -0.702157 | | 3 3 | 1 2 | 50 | | 0.702094 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.029446 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.029442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023016 -------------------------- 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. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3907459544 10.6327382927 2 0.6963417783 18.9484236709 3 0.7479912996 20.3538786388 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.855775719905694 @@ 1 2 -459.550179895965243 @@ 1 3 -459.498530374681991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5060 % Double Excitation Contribution (+/-): 0.1329 % / 0.3611 % ||T1||/||T2|| : 14.1924 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 | | 0.958115 | | 1 1 | 2 5 | 34 | | -0.224298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016956 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020725 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.017738 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.017738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4991 % Double Excitation Contribution (+/-): 0.1259 % / 0.3750 % ||T1||/||T2|| : 14.0944 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 | | 0.218141 | | 1 1 | 2 5 | 34 | | 0.951012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.014680 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018083 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017038 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014383 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017644 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6315 % Double Excitation Contribution (+/-): 0.0754 % / 0.2931 % ||T1||/||T2|| : 16.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.459197 | | 2 2 | 1 2 | 44 | | 0.587504 | | 3 3 | 1 2 | 50 | | 0.587486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.016072 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.013533 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.013532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012140 ******************************************************************************* -------------------------- 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 0.3098763922 8.4321655644 2 0.6229869307 16.9523367292 3 0.8250038959 22.4494979853 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.936645282118263 @@ 2 2 -459.623534743565926 @@ 2 3 -459.421517778397345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4283 % Double Excitation Contribution : 2.5717 % ||T1||/||T2|| : 6.1551 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 | | 0.975199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.069033 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.035033 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.040615 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.036137 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.043053 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.033375 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.033375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2967 % Double Excitation Contribution : 2.7033 % ||T1||/||T2|| : 5.9994 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 | | 0.972984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.036610 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045454 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.033166 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.045520 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.056577 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.038774 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.032995 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8705 % Double Excitation Contribution : 2.1295 % ||T1||/||T2|| : 6.7793 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 | | 0.984505 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.029201 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.032307 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.032589 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.033590 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035137 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | -0.030538 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.032589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029186 ******************************************************************************* -------------------------- 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 0.2849061985 7.7526920316 2 0.5941620022 16.1679705248 3 0.7955148325 21.6470597507 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.961615475754400 @@ 2 2 -459.652359672071213 @@ 2 3 -459.451006841812955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2983 % Double Excitation Contribution (+/-): 0.1723 % / 0.5294 % ||T1||/||T2|| : 11.8957 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 | | 0.975331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.030446 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.023546 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.017220 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.017246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2153 % Double Excitation Contribution (+/-): 0.2137 % / 0.5711 % ||T1||/||T2|| : 11.2442 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 | | 0.974496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019953 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018132 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.027588 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.026194 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4393 % Double Excitation Contribution (+/-): 0.1361 % / 0.4246 % ||T1||/||T2|| : 13.3172 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 | | 0.979134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.016466 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.015635 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.015589 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.015589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014976 ******************************************************************************* -------------------------- 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 0.3098763922 8.4321655644 2 0.6229869307 16.9523367292 3 0.8250038959 22.4494979853 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.936645282118263 @@ 3 2 -459.623534743565926 @@ 3 3 -459.421517778397345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4283 % Double Excitation Contribution : 2.5717 % ||T1||/||T2|| : 6.1551 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 | | 0.975199 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.033375 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.043053 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.069033 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.035033 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.036137 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.040615 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.033375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2967 % Double Excitation Contribution : 2.7033 % ||T1||/||T2|| : 5.9994 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 | | 0.972984 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032995 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.036610 | | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.033166 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045454 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.045520 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.056577 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.038774 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.032995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8705 % Double Excitation Contribution : 2.1295 % ||T1||/||T2|| : 6.7793 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 | | 0.984505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.032589 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.029201 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.033590 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035137 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.032307 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | -0.030538 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.032589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029186 ******************************************************************************* -------------------------- 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 0.2849061985 7.7526920316 2 0.5941620022 16.1679705248 3 0.7955148325 21.6470597507 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.961615475754400 @@ 3 2 -459.652359672071213 @@ 3 3 -459.451006841812955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2983 % Double Excitation Contribution (+/-): 0.1723 % / 0.5294 % ||T1||/||T2|| : 11.8957 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 | | 0.975331 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.030446 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.017246 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.023546 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.017220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2153 % Double Excitation Contribution (+/-): 0.2137 % / 0.5711 % ||T1||/||T2|| : 11.2442 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 | | 0.974496 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019953 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018132 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.027588 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.026194 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4393 % Double Excitation Contribution (+/-): 0.1361 % / 0.4246 % ||T1||/||T2|| : 13.3172 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 | | 0.979134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.015589 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.016466 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.015635 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.015589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014976 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.866 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8563792711 23.3032653741 2 0.8572703507 23.3275128839 3 0.9226957495 25.1078285483 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.390142403215407 @@ 4 2 -459.389251323599240 @@ 4 3 -459.323825924778021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5268 % Double Excitation Contribution : 1.4732 % ||T1||/||T2|| : 8.1779 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 | | 0.701598 | | 3 2 | 1 2 | 9 | | -0.701598 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029420 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029420 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029420 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5102 % Double Excitation Contribution : 1.4898 % ||T1||/||T2|| : 8.1317 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 | | 0.701537 | | 3 2 | 1 2 | 9 | | 0.701537 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.029419 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.029419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4875 % Double Excitation Contribution : 1.5125 % ||T1||/||T2|| : 8.0695 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 | | 0.701178 | | 3 2 | 2 2 | 10 | | -0.701178 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.031068 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.031068 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.031068 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.031068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024596 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8179420798 22.2573361950 2 0.8593198647 23.3832829968 3 0.8852333544 24.0884249219 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.428579594466498 @@ 4 2 -459.387201809600640 @@ 4 3 -459.361288319875200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6247 % Double Excitation Contribution (+/-): 0.0913 % / 0.2840 % ||T1||/||T2|| : 16.2927 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 | | 0.704129 | | 3 2 | 1 2 | 9 | | 0.704129 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013725 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5624 % Double Excitation Contribution (+/-): 0.0864 % / 0.3512 % ||T1||/||T2|| : 15.0835 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 | | -0.705241 | | 3 2 | 1 2 | 9 | | 0.705241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010040 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003408 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010164 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004621 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003408 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005547 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004621 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.003132 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.003523 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005547 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010164 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.003523 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.006580 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007896 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.008729 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.005403 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006002 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.008729 | | 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.003313 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003131 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.003313 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005278 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006199 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005648 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.003016 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003016 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006002 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.008729 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.003313 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003016 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.006580 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005278 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007896 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006199 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005648 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.008729 | | 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.003313 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.003016 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.005403 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003131 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.003453 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005458 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005604 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006201 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011342 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.009619 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006452 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003427 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.003453 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.003405 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.003453 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008232 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006452 | | 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | -0.003043 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004207 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007565 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004581 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003252 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004524 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004207 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003587 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005458 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005458 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.006957 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003427 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.006195 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007565 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003587 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005604 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005604 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.003453 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005458 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005604 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011342 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006201 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.003405 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.003872 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004581 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.004111 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.004003 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.003450 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.008803 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.003865 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003149 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004551 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006002 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.008803 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010709 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.003429 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004185 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004219 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.003865 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.002889 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004884 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.003954 | | 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.004318 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005287 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.003414 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.002797 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.003684 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.008803 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.003865 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.003346 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004541 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004207 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003346 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004541 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003149 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004551 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006002 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.008803 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.002889 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003429 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004185 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004219 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.003865 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010709 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004207 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.005287 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.003684 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004884 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.003954 | | 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.004318 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.003414 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.002797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199562 Printed all double excitations greater than 0.002646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6454 % Double Excitation Contribution (+/-): 0.0821 % / 0.2725 % ||T1||/||T2|| : 16.7631 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 | | 0.701713 | | 3 2 | 2 2 | 10 | | 0.701713 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.014768 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.014768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.011910 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 : -460.2465216742702978 Iter. 1: Coupled cluster CCSD energy : -460.2584200224509345 Iter. 2: Coupled cluster CCSD energy : -460.2613020673197184 Iter. 3: Coupled cluster CCSD energy : -460.2614362126068386 Iter. 4: Coupled cluster CCSD energy : -460.2614452127535287 Iter. 5: Coupled cluster CCSD energy : -460.2614398803898439 Iter. 6: Coupled cluster CCSD energy : -460.2614403550370525 Iter. 7: Coupled cluster CCSD energy : -460.2614404181194914 Iter. 8: Coupled cluster CCSD energy : -460.2614403860693528 Iter. 9: Coupled cluster CCSD energy : -460.2614403925763327 CCSD energy converged to within 0.10D-07 is -460.261440392576 Final 2-norm of the CC vector function: 2.78735709D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2465216743 Total CCSD energy: -460.2614403926 +--------------------------------------------+ ! 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 0.4911278150 13.3642676711 2 0.7782121772 21.1762305506 3 0.8006120150 21.7857611422 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.770312577541461 @@ 1 2 -459.483228215378460 @@ 1 3 -459.460828377617531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1935 % Double Excitation Contribution : 3.8065 % ||T1||/||T2|| : 5.0270 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 | | 0.969605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.053539 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.075686 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.063479 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044048 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4507 % Double Excitation Contribution : 27.5493 % ||T1||/||T2|| : 1.6217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.735311 | | 1 1 | 2 5 | 34 | | 0.283698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.112720 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.173522 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.202971 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.154425 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.202971 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.154425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8911 Printed all single excitations greater than 0.170236 Printed all double excitations greater than 0.104975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3342 % Double Excitation Contribution : 6.6658 % ||T1||/||T2|| : 3.7419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.278594 | | 1 1 | 2 5 | 34 | | 0.878937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.070640 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059729 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.072316 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.057090 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.072316 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.057090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051636 -------------------------- 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 0.3889367731 10.5835079662 2 0.6930964543 18.8601139122 3 0.7386464352 20.0995919430 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.872503619475765 @@ 1 2 -459.568343938287228 @@ 1 3 -459.522793957396289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2909 % Double Excitation Contribution (+/-): 0.1359 % / 0.5732 % ||T1||/||T2|| : 11.8331 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 | | 0.957092 | | 1 1 | 2 5 | 34 | | -0.225870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020289 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026486 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020932 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2240 % Double Excitation Contribution (+/-): 0.1299 % / 0.6461 % ||T1||/||T2|| : 11.3078 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 | | 0.220829 | | 1 1 | 2 5 | 34 | | 0.947387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025903 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021877 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.017775 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021513 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6631 % Double Excitation Contribution (+/-): 0.1081 % / 1.2288 % ||T1||/||T2|| : 8.5907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.611077 | | 2 2 | 1 2 | 44 | | 0.501640 | | 3 3 | 1 2 | 50 | | 0.501637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.035703 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.029618 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.029618 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.030852 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.030852 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.030853 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.030853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023125 ******************************************************************************* -------------------------- 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 0.3054928496 8.3128833028 2 0.6167267894 16.7819896180 3 0.8140733334 22.1520622498 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.955947543015327 @@ 2 2 -459.644713603210562 @@ 2 3 -459.447367059191492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7755 % Double Excitation Contribution : 4.2245 % ||T1||/||T2|| : 4.7615 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 | | 0.965950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.100827 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.045792 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6797 % Double Excitation Contribution : 4.3203 % ||T1||/||T2|| : 4.7060 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 | | 0.963892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.053906 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.062472 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.076671 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.057026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7834 % Double Excitation Contribution : 6.2166 % ||T1||/||T2|| : 3.8841 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 | | 0.961878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.138763 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.060292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193684 Printed all double excitations greater than 0.049866 ******************************************************************************* -------------------------- 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 0.2823402225 7.6828682733 2 0.5898692380 16.0511584676 3 0.7855914346 21.3770303577 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.979100170040510 @@ 2 2 -459.671571154621176 @@ 2 3 -459.475848958022482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9952 % Double Excitation Contribution (+/-): 0.1558 % / 0.8491 % ||T1||/||T2|| : 9.9256 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 | | 0.973204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043453 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.027170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.1897 % / 0.8986 % ||T1||/||T2|| : 9.5335 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 | | 0.972714 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.024031 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.025375 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.037150 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.028738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8835 % Double Excitation Contribution (+/-): 0.1360 % / 1.9805 % ||T1||/||T2|| : 6.8005 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 | | 0.971319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.098183 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.038388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029097 ******************************************************************************* -------------------------- 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 0.3054928496 8.3128833028 2 0.6167267894 16.7819896180 3 0.8140733334 22.1520622498 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.955947543015327 @@ 3 2 -459.644713603210619 @@ 3 3 -459.447367059191492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7755 % Double Excitation Contribution : 4.2245 % ||T1||/||T2|| : 4.7615 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 | | 0.965950 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065143 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.100827 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.045792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6797 % Double Excitation Contribution : 4.3203 % ||T1||/||T2|| : 4.7060 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 | | 0.963892 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.053906 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.062472 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.076671 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.057026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7834 % Double Excitation Contribution : 6.2166 % ||T1||/||T2|| : 3.8841 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 | | 0.961878 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.138763 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193684 Printed all double excitations greater than 0.049866 ******************************************************************************* -------------------------- 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 0.2823402225 7.6828682733 2 0.5898692380 16.0511584676 3 0.7855914346 21.3770303577 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.979100170040510 @@ 3 2 -459.671571154621176 @@ 3 3 -459.475848958022482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9952 % Double Excitation Contribution (+/-): 0.1558 % / 0.8491 % ||T1||/||T2|| : 9.9256 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 | | 0.973204 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043453 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.027170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.1897 % / 0.8986 % ||T1||/||T2|| : 9.5335 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 | | 0.972714 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.024031 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.025375 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.037150 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.028738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8835 % Double Excitation Contribution (+/-): 0.1360 % / 1.9805 % ||T1||/||T2|| : 6.8005 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 | | 0.971319 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.098183 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.038388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029097 ******************************************************************************* -------------------------- 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 0.8418693936 22.9084315227 2 0.8486516453 23.0929859815 3 0.8633317827 23.4924528406 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.419570999018845 @@ 4 2 -459.412788747244235 @@ 4 3 -459.398108609843405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5462 % Double Excitation Contribution : 40.4538 % ||T1||/||T2|| : 1.2132 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 | | 0.544275 | | 3 2 | 1 2 | 9 | | 0.544275 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.548849 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.170106 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.170106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.154332 Printed all double excitations greater than 0.127207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9413 % Double Excitation Contribution : 3.0587 % ||T1||/||T2|| : 5.6297 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 | | 0.696067 | | 3 2 | 1 2 | 9 | | -0.696067 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036970 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.036970 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.036970 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.036970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6487 % Double Excitation Contribution : 48.3513 % ||T1||/||T2|| : 1.0335 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 | | 0.498761 | | 3 2 | 1 2 | 9 | | 0.498761 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.620178 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.166684 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.166684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.143734 Printed all double excitations greater than 0.139070 ******************************************************************************* -------------------------- 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 0.7969986703 21.6874370327 2 0.8131932176 22.1281130798 3 0.8528503065 23.2072373631 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.464441722263643 @@ 4 2 -459.448247175023937 @@ 4 3 -459.408590086100958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2748 % Double Excitation Contribution (+/-): 0.5079 % / 81.2172 % ||T1||/||T2|| : 0.4729 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 | | 0.287985 | | 2 3 | 2 2 | 16 | | 0.091232 | | 3 2 | 1 2 | 9 | | -0.287985 | | 3 2 | 2 2 | 10 | | -0.091232 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.804015 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.233323 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.233323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.085498 Printed all double excitations greater than 0.180804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3316 % Double Excitation Contribution (+/-): 0.0997 % / 0.5687 % ||T1||/||T2|| : 12.1903 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 | | 0.703418 | | 3 2 | 1 2 | 9 | | 0.703418 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017698 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017698 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.016618 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.016618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4426 % Double Excitation Contribution (+/-): 0.1719 % / 1.3855 % ||T1||/||T2|| : 7.9505 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 | | -0.700581 | | 3 2 | 1 2 | 9 | | 0.700581 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.077631 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.025025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024959 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 : -460.2614403925763327 Iter. 1: Coupled cluster CC3 energy : -460.2638320218497370 Iter. 2: Coupled cluster CC3 energy : -460.2639972507536186 Iter. 3: Coupled cluster CC3 energy : -460.2640469195512765 Iter. 4: Coupled cluster CC3 energy : -460.2640471927985004 Iter. 5: Coupled cluster CC3 energy : -460.2640457776723792 Iter. 6: Coupled cluster CC3 energy : -460.2640455271148312 Iter. 7: Coupled cluster CC3 energy : -460.2640454432888646 Iter. 8: Coupled cluster CC3 energy : -460.2640454491503306 CC3 energy converged to within 0.10D-07 is -460.264045449150 Final 2-norm of the CC vector function: 2.90752369D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2614403926 Total CC3 energy: -460.2640454492 +--------------------------------------------+ ! 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= 0.800612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4888929437 13.3034537289 2 0.7490525941 20.3827579320 3 0.7964156265 21.6715716022 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.775152505436381 @@ 1 2 -459.514992855031494 @@ 1 3 -459.467629822698711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6694 % Double Excitation Contribution : 4.3306 % ||T1||/||T2|| : 4.7002 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 | | 0.966854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056611 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.086667 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066893 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046304 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8863 % Double Excitation Contribution : 49.1137 % ||T1||/||T2|| : 1.0179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.652533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.160192 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.178028 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.340863 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.214792 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.340864 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8988 Printed all single excitations greater than 0.142669 Printed all double excitations greater than 0.140162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4903 % Double Excitation Contribution : 5.5097 % ||T1||/||T2|| : 4.1412 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 | | 0.917878 | | 2 2 | 2 2 | 45 | | 0.213103 | | 3 3 | 2 2 | 51 | | 0.213103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.057122 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.056513 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.051619 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.051975 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.049355 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.049355 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.057440 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.057440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046945 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= 0.796416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488897 13.303552 2 0.749124 20.384708 3 0.796422 21.671757 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.467623006032454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6698 % Double Excitation Contribution : 4.3302 % ||T1||/||T2|| : 4.7004 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 | | 0.966856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056611 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.086659 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066892 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046303 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9280 % Double Excitation Contribution : 49.0720 % ||T1||/||T2|| : 1.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.652783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.160089 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.178040 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.340603 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.214739 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.340603 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8987 Printed all single excitations greater than 0.142728 Printed all double excitations greater than 0.140103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4889 % Double Excitation Contribution : 5.5111 % ||T1||/||T2|| : 4.1407 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 | | 0.917859 | | 2 2 | 2 2 | 45 | | 0.213079 | | 3 3 | 2 2 | 51 | | 0.213079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.057118 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.056535 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.051563 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.051991 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.049356 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.049356 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.057469 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.057469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046952 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= 0.749124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488952 13.305051 2 0.749906 20.405980 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= 0.749906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488951 13.305036 2 0.749898 20.405759 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.514147586927209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6805 % Double Excitation Contribution : 4.3195 % ||T1||/||T2|| : 4.7065 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 | | 0.966915 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056548 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.086444 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066844 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046264 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4313 % Double Excitation Contribution : 48.5687 % ||T1||/||T2|| : 1.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.655648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.159317 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.178335 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.337463 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.213869 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.337463 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.213869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8979 Printed all single excitations greater than 0.143431 Printed all double excitations greater than 0.139382 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489226 13.312512 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489226 13.312507 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.774819793822189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7303 % Double Excitation Contribution : 4.2697 % ||T1||/||T2|| : 4.7351 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 | | 0.967183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056288 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.085328 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066603 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046083 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041327 -------------------------- 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= 0.738646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3883425956 10.5673395744 2 0.6917709401 18.8240448366 3 0.7365641676 20.0429305609 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.875702853534676 @@ 1 2 -459.572274509040597 @@ 1 3 -459.527481281510916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2264 % Double Excitation Contribution (+/-): 0.1451 % / 0.6284 % ||T1||/||T2|| : 11.3258 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 | | 0.957015 | | 1 1 | 2 5 | 34 | | -0.225018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022320 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028105 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021782 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1446 % Double Excitation Contribution (+/-): 0.1426 % / 0.7127 % ||T1||/||T2|| : 10.7662 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 | | 0.219047 | | 1 1 | 2 5 | 34 | | 0.945643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.028245 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022898 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022201 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3579 % Double Excitation Contribution (+/-): 0.1233 % / 1.5188 % ||T1||/||T2|| : 7.7394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.614769 | | 2 2 | 1 2 | 44 | | 0.497091 | | 3 3 | 1 2 | 50 | | 0.497090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.025699 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041526 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.032536 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.032536 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.033981 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.033981 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.033981 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.033981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025629 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= 0.736564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388343 10.567343 2 0.691772 18.824060 3 0.736564 20.042921 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 -459.527481641292354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2264 % Double Excitation Contribution (+/-): 0.1451 % / 0.6284 % ||T1||/||T2|| : 11.3258 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 | | 0.957015 | | 1 1 | 2 5 | 34 | | -0.225018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022320 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028105 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021782 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1446 % Double Excitation Contribution (+/-): 0.1426 % / 0.7127 % ||T1||/||T2|| : 10.7662 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 | | 0.219047 | | 1 1 | 2 5 | 34 | | 0.945645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.028245 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022898 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022201 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3579 % Double Excitation Contribution (+/-): 0.1233 % / 1.5188 % ||T1||/||T2|| : 7.7394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.614771 | | 2 2 | 1 2 | 44 | | 0.497092 | | 3 3 | 1 2 | 50 | | 0.497091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.025699 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041526 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.032536 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.032536 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.033981 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.033981 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.033981 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.033981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025629 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= 0.691772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388366 10.567984 2 0.691805 18.824979 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.572240164996515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2274 % Double Excitation Contribution (+/-): 0.1449 % / 0.6277 % ||T1||/||T2|| : 11.3325 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 | | 0.957020 | | 1 1 | 2 5 | 34 | | -0.225025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022291 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028084 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021769 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1457 % Double Excitation Contribution (+/-): 0.1424 % / 0.7119 % ||T1||/||T2|| : 10.7730 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 | | 0.219067 | | 1 1 | 2 5 | 34 | | 0.945650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.028215 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022887 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022191 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018485 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388519 10.572141 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388519 10.572141 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.875526421635527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2337 % Double Excitation Contribution (+/-): 0.1441 % / 0.6222 % ||T1||/||T2|| : 11.3799 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 | | 0.957022 | | 1 1 | 2 5 | 34 | | -0.225119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022062 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027925 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021695 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017507 ******************************************************************************* -------------------------- 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= 0.814073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3029971459 8.2449717513 2 0.6145204244 16.7219513730 3 0.8083131698 21.9953202258 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.961048303259815 @@ 2 2 -459.649525024756713 @@ 2 3 -459.455732279336928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 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 | | 0.961861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.117522 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048274 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0123 % Double Excitation Contribution : 4.9877 % ||T1||/||T2|| : 4.3645 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 | | 0.960328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.057412 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.065924 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.089219 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.062589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4162 % Double Excitation Contribution : 16.5838 % ||T1||/||T2|| : 2.2428 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 | | 0.903929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.321896 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.100704 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.099221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.182665 Printed all double excitations greater than 0.081447 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= 0.808313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303002 8.245096 2 0.614522 16.721994 3 0.808339 21.996018 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.455706641384836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0761 % Double Excitation Contribution : 4.9239 % ||T1||/||T2|| : 4.3942 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 | | 0.961864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.117516 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048275 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0123 % Double Excitation Contribution : 4.9877 % ||T1||/||T2|| : 4.3645 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 | | 0.960329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.057412 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.065924 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.089221 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.062590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4161 % Double Excitation Contribution : 16.5839 % ||T1||/||T2|| : 2.2428 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 | | 0.903929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.321897 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.100705 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.099221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.182665 Printed all double excitations greater than 0.081447 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= 0.614522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303195 8.250354 2 0.614666 16.725914 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= 0.614666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303195 8.250351 2 0.614666 16.725913 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 -459.649379434168679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1312 % Double Excitation Contribution : 4.8688 % ||T1||/||T2|| : 4.4203 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 | | 0.962187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.116128 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048077 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0648 % Double Excitation Contribution : 4.9352 % ||T1||/||T2|| : 4.3889 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 | | 0.960613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.057155 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.065725 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.088229 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.062255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044431 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303474 8.257961 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303474 8.257956 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.960571150896158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2012 % Double Excitation Contribution : 4.7988 % ||T1||/||T2|| : 4.4541 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 | | 0.962599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.114385 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.047825 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043812 ******************************************************************************* -------------------------- 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= 0.785591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2805400992 7.6338844268 2 0.5881613843 16.0046854053 3 0.7739500211 21.0602513844 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.983505349906864 @@ 2 2 -459.675884064862146 @@ 2 3 -459.490095428017412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8443 % Double Excitation Contribution (+/-): 0.1730 % / 0.9827 % ||T1||/||T2|| : 9.2480 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 | | 0.971894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050881 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2366 % / 1.0609 % ||T1||/||T2|| : 8.7219 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 | | 0.971643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027548 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.025725 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.030966 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.042507 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6582 % Double Excitation Contribution (+/-): 0.3288 % / 14.0129 % ||T1||/||T2|| : 2.4439 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 | | 0.900255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.327990 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.093500 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.097981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.185103 Printed all double excitations greater than 0.075741 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= 0.773950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280542 7.633948 2 0.588156 16.004542 3 0.774077 21.063693 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= 0.774077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280542 7.633948 2 0.588156 16.004544 3 0.774076 21.063678 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.489969504813587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8447 % Double Excitation Contribution (+/-): 0.1730 % / 0.9823 % ||T1||/||T2|| : 9.2496 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 | | 0.971901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050843 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7028 % Double Excitation Contribution (+/-): 0.2366 % / 1.0606 % ||T1||/||T2|| : 8.7230 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 | | 0.971649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027490 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.025725 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.030964 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.042511 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8407 % Double Excitation Contribution (+/-): 0.3252 % / 13.8341 % ||T1||/||T2|| : 2.4622 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 | | 0.901299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.325721 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.093026 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.097321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185301 Printed all double excitations greater than 0.075258 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= 0.588156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280694 7.638077 2 0.588275 16.007776 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= 0.588275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280694 7.638078 2 0.588275 16.007778 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 -459.675770428557030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8561 % Double Excitation Contribution (+/-): 0.1717 % / 0.9722 % ||T1||/||T2|| : 9.2961 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 | | 0.972002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050260 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7202 % Double Excitation Contribution (+/-): 0.2326 % / 1.0472 % ||T1||/||T2|| : 8.7828 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 | | 0.971746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026600 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.025628 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.030493 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.042117 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022626 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280913 7.644038 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280913 7.644038 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.983132203679531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.1700 % / 0.9588 % ||T1||/||T2|| : 9.3588 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 | | 0.972141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.049468 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 ******************************************************************************* -------------------------- 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= 0.814073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3029971459 8.2449717513 2 0.6145204244 16.7219513730 3 0.8083131698 21.9953202258 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.961048303259815 @@ 3 2 -459.649525024756770 @@ 3 3 -459.455732279336985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 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 | | 0.961861 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069805 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.117522 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0123 % Double Excitation Contribution : 4.9877 % ||T1||/||T2|| : 4.3645 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 | | 0.960328 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.057412 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.065924 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.089219 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.062589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4162 % Double Excitation Contribution : 16.5838 % ||T1||/||T2|| : 2.2428 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 | | 0.903929 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.321896 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.100704 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.099221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.182665 Printed all double excitations greater than 0.081447 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= 0.808313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303002 8.245096 2 0.614522 16.721994 3 0.808339 21.996018 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.455706641384836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0761 % Double Excitation Contribution : 4.9239 % ||T1||/||T2|| : 4.3942 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 | | 0.961864 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069804 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.117516 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0123 % Double Excitation Contribution : 4.9877 % ||T1||/||T2|| : 4.3645 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 | | 0.960329 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.057412 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.065924 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.089221 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.062590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4161 % Double Excitation Contribution : 16.5839 % ||T1||/||T2|| : 2.2428 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 | | 0.903929 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.321897 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.100705 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.099221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.182665 Printed all double excitations greater than 0.081447 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= 0.614522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303195 8.250354 2 0.614666 16.725914 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= 0.614666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303195 8.250351 2 0.614666 16.725913 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 -459.649379434168679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1312 % Double Excitation Contribution : 4.8688 % ||T1||/||T2|| : 4.4203 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 | | 0.962187 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069498 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.116128 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0648 % Double Excitation Contribution : 4.9352 % ||T1||/||T2|| : 4.3889 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 | | 0.960613 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.057155 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.065725 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.088229 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.062255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044431 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303474 8.257961 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303474 8.257956 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.960571150896158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2012 % Double Excitation Contribution : 4.7988 % ||T1||/||T2|| : 4.4541 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 | | 0.962599 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069093 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.114385 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043812 ******************************************************************************* -------------------------- 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= 0.785591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2805400992 7.6338844268 2 0.5881613843 16.0046854053 3 0.7739500211 21.0602513844 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.983505349906864 @@ 3 2 -459.675884064862146 @@ 3 3 -459.490095428017412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8443 % Double Excitation Contribution (+/-): 0.1730 % / 0.9827 % ||T1||/||T2|| : 9.2480 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 | | 0.971894 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050881 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2366 % / 1.0609 % ||T1||/||T2|| : 8.7219 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 | | 0.971643 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027548 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.025725 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.030966 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.042507 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6582 % Double Excitation Contribution (+/-): 0.3288 % / 14.0129 % ||T1||/||T2|| : 2.4439 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 | | 0.900255 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.327990 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.093500 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.097981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.185103 Printed all double excitations greater than 0.075741 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= 0.773950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280542 7.633948 2 0.588156 16.004542 3 0.774077 21.063693 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= 0.774077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280542 7.633948 2 0.588156 16.004544 3 0.774076 21.063678 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.489969504813587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8447 % Double Excitation Contribution (+/-): 0.1730 % / 0.9823 % ||T1||/||T2|| : 9.2496 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 | | 0.971901 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050843 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7028 % Double Excitation Contribution (+/-): 0.2366 % / 1.0606 % ||T1||/||T2|| : 8.7230 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 | | 0.971649 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027490 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.025725 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.030964 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.042511 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8407 % Double Excitation Contribution (+/-): 0.3252 % / 13.8341 % ||T1||/||T2|| : 2.4622 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 | | 0.901299 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.325721 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.093026 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.097321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185301 Printed all double excitations greater than 0.075258 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= 0.588156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280694 7.638077 2 0.588275 16.007776 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= 0.588275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280694 7.638078 2 0.588275 16.007778 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 -459.675770428557030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8561 % Double Excitation Contribution (+/-): 0.1717 % / 0.9722 % ||T1||/||T2|| : 9.2961 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 | | 0.972002 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050260 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7202 % Double Excitation Contribution (+/-): 0.2326 % / 1.0472 % ||T1||/||T2|| : 8.7828 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 | | 0.971746 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026600 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.025628 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.030493 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.042117 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022626 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280913 7.644038 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280913 7.644038 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.983132203679531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.1700 % / 0.9588 % ||T1||/||T2|| : 9.3588 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 | | 0.972141 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.049468 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 ******************************************************************************* -------------------------- 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= 0.863332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7601725151 20.6853463743 2 0.8463386713 23.0300467562 3 0.8503280042 23.1386020256 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.503872934047422 @@ 4 2 -459.417706777860133 @@ 4 3 -459.413717444992699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6196 % Double Excitation Contribution : 98.3804 % ||T1||/||T2|| : 0.1283 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 | | 0.078605 | | 2 3 | 2 2 | 16 | | 0.043577 | | 3 2 | 1 2 | 9 | | 0.078605 | | 3 2 | 2 2 | 10 | | 0.043577 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.909200 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.226605 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.226605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.025453 Printed all double excitations greater than 0.198374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7412 % Double Excitation Contribution : 3.2588 % ||T1||/||T2|| : 5.4485 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 | | 0.695371 | | 3 2 | 1 2 | 9 | | -0.695371 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037549 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037549 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037549 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9992 % Double Excitation Contribution : 4.0008 % ||T1||/||T2|| : 4.8985 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 | | 0.692084 | | 3 2 | 1 2 | 9 | | 0.692084 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.106030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195958 Printed all double excitations greater than 0.040004 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= 0.850328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.760707 20.699901 2 0.846349 23.030337 3 0.850349 23.139164 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.413696808092766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6398 % Double Excitation Contribution : 98.3602 % ||T1||/||T2|| : 0.1291 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 | | 0.079199 | | 2 3 | 2 2 | 16 | | 0.043653 | | 3 2 | 1 2 | 9 | | 0.079199 | | 3 2 | 2 2 | 10 | | 0.043653 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.908901 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.226890 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.226890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.025611 Printed all double excitations greater than 0.198353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7412 % Double Excitation Contribution : 3.2588 % ||T1||/||T2|| : 5.4485 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 | | 0.695371 | | 3 2 | 1 2 | 9 | | -0.695371 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037549 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037549 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037549 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9874 % Double Excitation Contribution : 4.0126 % ||T1||/||T2|| : 4.8909 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 | | 0.692039 | | 3 2 | 1 2 | 9 | | 0.692039 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.106578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040063 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= 0.846349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.760869 20.704311 2 0.846353 23.030425 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.417692886927625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6443 % Double Excitation Contribution : 98.3557 % ||T1||/||T2|| : 0.1293 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 | | 0.079306 | | 2 3 | 2 2 | 16 | | 0.043718 | | 3 2 | 1 2 | 9 | | 0.079306 | | 3 2 | 2 2 | 10 | | 0.043718 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.908813 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.226994 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.226994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.025646 Printed all double excitations greater than 0.198349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7412 % Double Excitation Contribution : 3.2588 % ||T1||/||T2|| : 5.4485 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 | | 0.695371 | | 3 2 | 1 2 | 9 | | -0.695371 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037549 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037549 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037549 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036104 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.760869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.764206 20.795115 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.764081 20.791704 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.764086 20.791832 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.499959655235955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7867 % Double Excitation Contribution : 98.2133 % ||T1||/||T2|| : 0.1349 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 | | 0.083245 | | 2 3 | 2 2 | 16 | | 0.044527 | | 3 2 | 1 2 | 9 | | 0.083245 | | 3 2 | 2 2 | 10 | | 0.044527 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.906906 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.228696 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.228696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.026734 Printed all double excitations greater than 0.198205 ******************************************************************************* -------------------------- 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= 0.852850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7048727531 19.1805633045 2 0.8107959087 22.0628789875 3 0.8492154429 23.1083276932 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.559172696023325 @@ 4 2 -459.453249540451168 @@ 4 3 -459.414830006273633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3285 % Double Excitation Contribution (+/-): 0.4731 % / 97.1984 % ||T1||/||T2|| : 0.1544 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 | | 0.089631 | | 2 3 | 2 2 | 16 | | 0.059718 | | 3 2 | 1 2 | 9 | | -0.089631 | | 3 2 | 2 2 | 10 | | -0.059718 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.906028 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.221457 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.221457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.030519 Printed all double excitations greater than 0.197658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.1026 % / 0.6211 % ||T1||/||T2|| : 11.7122 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 | | 0.703286 | | 3 2 | 1 2 | 9 | | 0.703286 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017990 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017990 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018281 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9013 % Double Excitation Contribution (+/-): 0.2305 % / 0.8682 % ||T1||/||T2|| : 9.4878 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 | | -0.702778 | | 3 2 | 1 2 | 9 | | 0.702778 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.032094 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.032924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020964 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= 0.849215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705029 19.184803 2 0.810798 22.062944 3 0.849219 23.108419 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.414826635289330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3341 % Double Excitation Contribution (+/-): 0.4732 % / 97.1927 % ||T1||/||T2|| : 0.1546 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 | | 0.089778 | | 2 3 | 2 2 | 16 | | 0.059730 | | 3 2 | 1 2 | 9 | | -0.089778 | | 3 2 | 2 2 | 10 | | -0.059730 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.905957 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.221507 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.221507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.030556 Printed all double excitations greater than 0.197652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.1026 % / 0.6211 % ||T1||/||T2|| : 11.7122 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 | | 0.703286 | | 3 2 | 1 2 | 9 | | 0.703286 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017990 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017990 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018281 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9012 % Double Excitation Contribution (+/-): 0.2305 % / 0.8683 % ||T1||/||T2|| : 9.4871 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 | | -0.702778 | | 3 2 | 1 2 | 9 | | 0.702778 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.032121 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.032929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020965 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= 0.810798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706646 19.228823 2 0.810823 22.063621 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.453222255838000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4014 % Double Excitation Contribution (+/-): 0.4755 % / 97.1231 % ||T1||/||T2|| : 0.1569 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 | | 0.091360 | | 2 3 | 2 2 | 16 | | 0.060140 | | 3 2 | 1 2 | 9 | | -0.091360 | | 3 2 | 2 2 | 10 | | -0.060140 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.905034 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.222382 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.222382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.030993 Printed all double excitations greater than 0.197584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.1026 % / 0.6211 % ||T1||/||T2|| : 11.7122 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 | | 0.703286 | | 3 2 | 1 2 | 9 | | 0.703286 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017990 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017990 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018281 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710737 19.340129 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710586 19.336031 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710592 19.336181 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.553453864944288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5786 % Double Excitation Contribution (+/-): 0.4807 % / 96.9407 % ||T1||/||T2|| : 0.1627 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 | | 0.095470 | | 2 3 | 2 2 | 16 | | 0.061100 | | 3 2 | 1 2 | 9 | | -0.095470 | | 3 2 | 2 2 | 10 | | -0.061100 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.902766 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.224371 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.224371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.032116 Printed all double excitations greater than 0.197405 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0897008200 Total MP2 energy: -460.2460725765 Total CC2 energy: -460.2465216743 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4951127 | 13.47270 | 108664.686 | 97.60 | | ^1A1 | 2 | 0.8048369 | 21.90072 | 176641.271 | 97.61 | | ^1A1 | 3 | 0.8572703 | 23.32751 | 188149.076 | 98.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3907460 | 10.63274 | 85758.824 | 99.51 | | ^3A1 | 2 | 0.6963418 | 18.94842 | 152829.354 | 99.50 | | ^3A1 | 3 | 0.7479913 | 20.35388 | 164165.113 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3098764 | 8.43217 | 68010.006 | 97.43 | | ^1B1 | 2 | 0.6229869 | 16.95234 | 136729.826 | 97.30 | | ^1B1 | 3 | 0.8250039 | 22.44950 | 181067.424 | 97.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2849062 | 7.75269 | 62529.682 | 99.30 | | ^3B1 | 2 | 0.5941620 | 16.16797 | 130403.485 | 99.22 | | ^3B1 | 3 | 0.7955148 | 21.64706 | 174595.323 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3098764 | 8.43217 | 68010.006 | 97.43 | | ^1B2 | 2 | 0.6229869 | 16.95234 | 136729.826 | 97.30 | | ^1B2 | 3 | 0.8250039 | 22.44950 | 181067.424 | 97.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2849062 | 7.75269 | 62529.682 | 99.30 | | ^3B2 | 2 | 0.5941620 | 16.16797 | 130403.485 | 99.22 | | ^3B2 | 3 | 0.7955148 | 21.64706 | 174595.323 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8563793 | 23.30327 | 187953.523 | 98.53 | | ^1A2 | 2 | 0.8572704 | 23.32751 | 188149.092 | 98.51 | | ^1A2 | 3 | 0.9226957 | 25.10783 | 202508.308 | 98.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8179421 | 22.25734 | 179517.535 | 99.62 | | ^3A2 | 2 | 0.8593199 | 23.38328 | 188598.909 | 99.56 | | ^3A2 | 3 | 0.8852334 | 24.08842 | 194286.262 | 99.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7514089314 2 ^1A1 -459.4416848162 3 ^1A1 -459.3892513966 1 ^3A1 -459.8557757199 2 ^3A1 -459.5501798960 3 ^3A1 -459.4985303747 1 ^1B1 -459.9366452821 2 ^1B1 -459.6235347436 3 ^1B1 -459.4215177784 1 ^3B1 -459.9616154758 2 ^3B1 -459.6523596721 3 ^3B1 -459.4510068418 1 ^1B2 -459.9366452821 2 ^1B2 -459.6235347436 3 ^1B2 -459.4215177784 1 ^3B2 -459.9616154758 2 ^3B2 -459.6523596721 3 ^3B2 -459.4510068418 1 ^1A2 -459.3901424032 2 ^1A2 -459.3892513236 3 ^1A2 -459.3238259248 1 ^3A2 -459.4285795945 2 ^3A2 -459.3872018096 3 ^3A2 -459.3612883199 Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2465216743 Total CCSD energy: -460.2614403926 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4911278 | 13.36427 | 107790.095 | 96.19 | | ^1A1 | 2 | 0.7782122 | 21.17623 | 170797.829 | 72.45 | | ^1A1 | 3 | 0.8006120 | 21.78576 | 175714.025 | 93.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3889368 | 10.58351 | 85361.754 | 99.29 | | ^3A1 | 2 | 0.6930965 | 18.86011 | 152117.087 | 99.22 | | ^3A1 | 3 | 0.7386464 | 20.09959 | 162114.153 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3054928 | 8.31288 | 67047.930 | 95.78 | | ^1B1 | 2 | 0.6167268 | 16.78199 | 135355.884 | 95.68 | | ^1B1 | 3 | 0.8140733 | 22.15206 | 178668.443 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2823402 | 7.68287 | 61966.516 | 99.00 | | ^3B1 | 2 | 0.5898692 | 16.05116 | 129461.332 | 98.91 | | ^3B1 | 3 | 0.7855914 | 21.37703 | 172417.389 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3054928 | 8.31288 | 67047.930 | 95.78 | | ^1B2 | 2 | 0.6167268 | 16.78199 | 135355.884 | 95.68 | | ^1B2 | 3 | 0.8140733 | 22.15206 | 178668.443 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2823402 | 7.68287 | 61966.516 | 99.00 | | ^3B2 | 2 | 0.5898692 | 16.05116 | 129461.332 | 98.91 | | ^3B2 | 3 | 0.7855914 | 21.37703 | 172417.389 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8418694 | 22.90843 | 184768.973 | 59.55 | | ^1A2 | 2 | 0.8486516 | 23.09299 | 186257.505 | 96.94 | | ^1A2 | 3 | 0.8633318 | 23.49245 | 189479.423 | 51.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7969987 | 21.68744 | 174920.988 | 18.27 | | ^3A2 | 2 | 0.8131932 | 22.12811 | 178475.280 | 99.33 | | ^3A2 | 3 | 0.8528503 | 23.20724 | 187179.005 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7703125775 2 ^1A1 -459.4832282154 3 ^1A1 -459.4608283776 1 ^3A1 -459.8725036195 2 ^3A1 -459.5683439383 3 ^3A1 -459.5227939574 1 ^1B1 -459.9559475430 2 ^1B1 -459.6447136032 3 ^1B1 -459.4473670592 1 ^3B1 -459.9791001700 2 ^3B1 -459.6715711546 3 ^3B1 -459.4758489580 1 ^1B2 -459.9559475430 2 ^1B2 -459.6447136032 3 ^1B2 -459.4473670592 1 ^3B2 -459.9791001700 2 ^3B2 -459.6715711546 3 ^3B2 -459.4758489580 1 ^1A2 -459.4195709990 2 ^1A2 -459.4127887472 3 ^1A2 -459.3981086098 1 ^3A2 -459.4644417223 2 ^3A2 -459.4482471750 3 ^3A2 -459.4085900861 Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2614403926 Total CC3 energy: -460.2640454492 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4892257 | 13.31251 | 107372.619 | 95.73 | | ^1A1 | 2 | 0.7498979 | 20.40576 | 164583.555 | 51.43 | | ^1A1 | 3 | 0.7964224 | 21.67176 | 174794.521 | 94.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3885190 | 10.57214 | 85270.070 | 99.23 | | ^3A1 | 2 | 0.6918053 | 18.82498 | 151833.708 | 99.15 | | ^3A1 | 3 | 0.7365638 | 20.04292 | 161657.069 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3034743 | 8.25796 | 66604.909 | 95.20 | | ^1B1 | 2 | 0.6146660 | 16.72591 | 134903.596 | 95.06 | | ^1B1 | 3 | 0.8083388 | 21.99602 | 177409.860 | 83.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2809132 | 7.64404 | 61653.330 | 98.87 | | ^3B1 | 2 | 0.5882750 | 16.00778 | 129111.442 | 98.72 | | ^3B1 | 3 | 0.7740759 | 21.06368 | 169890.031 | 85.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3034743 | 8.25796 | 66604.909 | 95.20 | | ^1B2 | 2 | 0.6146660 | 16.72591 | 134903.596 | 95.06 | | ^1B2 | 3 | 0.8083388 | 21.99602 | 177409.860 | 83.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2809132 | 7.64404 | 61653.330 | 98.87 | | ^3B2 | 2 | 0.5882750 | 16.00778 | 129111.442 | 98.72 | | ^3B2 | 3 | 0.7740759 | 21.06368 | 169890.031 | 85.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7640858 | 20.79183 | 167697.446 | 1.79 | | ^1A2 | 2 | 0.8463526 | 23.03042 | 185752.915 | 96.74 | | ^1A2 | 3 | 0.8503486 | 23.13916 | 186629.953 | 95.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7105916 | 19.33618 | 155956.825 | 2.58 | | ^3A2 | 2 | 0.8108232 | 22.06362 | 177955.120 | 99.28 | | ^3A2 | 3 | 0.8492188 | 23.10842 | 186381.984 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7748197938 2 ^1A1 -459.5141475869 3 ^1A1 -459.4676230060 1 ^3A1 -459.8755264216 2 ^3A1 -459.5722401650 3 ^3A1 -459.5274816413 1 ^1B1 -459.9605711509 2 ^1B1 -459.6493794342 3 ^1B1 -459.4557066414 1 ^3B1 -459.9831322037 2 ^3B1 -459.6757704286 3 ^3B1 -459.4899695048 1 ^1B2 -459.9605711509 2 ^1B2 -459.6493794342 3 ^1B2 -459.4557066414 1 ^3B2 -459.9831322037 2 ^3B2 -459.6757704286 3 ^3B2 -459.4899695048 1 ^1A2 -459.4999596552 2 ^1A2 -459.4176928869 3 ^1A2 -459.4136968081 1 ^3A2 -459.5534538649 2 ^3A2 -459.4532222558 3 ^3A2 -459.4148266353 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 415.476 129.062 Date and time (Linux) : Thu Jan 16 08:20:06 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 56 seconds Total wall time used in DALTON: 2 minutes 9 seconds Date and time (Linux) : Thu Jan 16 08:20:06 2020 Host name : nazare094.cluster