************************************************************************ *************** 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) : Wed Oct 9 17:21:43 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 3 : 0.00000000 0.00000000 -0.35169115 Isotope 1 1 : 0.00000000 0.00000000 2.44830885 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3516911500 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.934691 0.000000 1.000000 0.000000 IC 1.934691 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 261219.49 MHz ( 8.713344 cm-1) @ Nuclear repulsion energy : 1.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 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 1.39323540 3.54125093 11.81234164 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 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: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.486334 -0.581332 -0.168115 -0.068219 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:43 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.94317690372 5.39D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.962933 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97795403401 1.41D-01 -3.48D-02 2 0 0 0 Virial theorem: -V/T = 1.988643 @ MULPOP Li 0.26; H -0.26; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98096956942 2.33D-02 -3.02D-03 2 0 0 0 Virial theorem: -V/T = 1.994359 @ MULPOP Li 0.10; H -0.10; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98111264465 2.65D-03 -1.43D-04 2 0 0 0 Virial theorem: -V/T = 1.994898 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 5 -7.98111506016 3.32D-04 -2.42D-06 2 0 0 0 Virial theorem: -V/T = 1.994869 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 6 -7.98111512236 1.07D-04 -6.22D-08 2 0 0 0 Virial theorem: -V/T = 1.994864 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 7 -7.98111513017 1.44D-05 -7.81D-09 2 0 0 0 Virial theorem: -V/T = 1.994861 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 8 -7.98111513028 1.68D-06 -1.11D-10 2 0 0 0 Virial theorem: -V/T = 1.994861 @ MULPOP Li 0.06; H -0.06; ----------------------------------------------------------------------------- @ 9 -7.98111513028 2.71D-07 -8.76D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.981115130281 2.71D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44236640 -0.30657385 0.00369936 0.09942319 0.15122318 0.29817146 0.36970679 0.66381427 0.72582553 0.94049505 2.03493679 2 B1 0.04370952 0.18094980 0.36470587 1.80030080 3 B2 0.04370952 0.18094980 0.36470587 1.80030080 4 A2 0.36970679 E(LUMO) : 0.00369936 au (symmetry 1) - E(HOMO) : -0.30657385 au (symmetry 1) ------------------------------------------ gap : 0.31027321 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.981115130281 @ Nuclear repulsion: 1.071428571429 @ Electronic energy: -9.052543701710 @ Final gradient norm: 0.000000270762 Date and time (Linux) : Wed Oct 9 17:21:43 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9971 -0.0254 0.1225 -0.0117 -0.3536 -0.2605 -0.0000 2 Li :s -0.0037 0.3368 0.0680 0.0112 -1.2026 -0.7644 -0.0000 3 Li :s -0.0035 0.0989 -0.8339 0.7413 1.5941 0.4325 0.0000 4 Li :pz -0.0162 0.3071 0.1841 -0.3309 0.8401 -0.6902 -0.0000 5 Li :pz 0.0031 -0.0032 0.4963 1.0916 -0.3385 0.2503 -0.0000 6 Li :dxx 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 -0.5000 7 Li :dyy 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 0.5000 8 Li :dzz -0.0048 0.0311 -0.0299 0.0161 -0.0711 0.3743 -0.0000 9 H :s 0.0082 0.6890 0.1158 -0.1616 0.0348 0.1693 0.0000 10 H :s 0.0121 -0.1424 0.0609 -0.4690 -0.3922 0.3167 0.0000 11 H :pz -0.0013 -0.0150 -0.0025 0.0069 0.0205 0.0048 0.0000 Orbital 8 9 10 11 1 Li :s 1.4390 -0.4829 -0.2557 -1.1213 2 Li :s 3.6684 -2.7274 -1.2855 -2.9971 3 Li :s -0.0298 -0.4896 0.1745 0.0545 4 Li :pz 2.7111 0.8082 -0.4952 -1.7153 5 Li :pz -0.0294 -0.0908 0.3092 0.1668 6 Li :dxx -0.6747 0.8544 0.4373 0.5515 7 Li :dyy -0.6747 0.8544 0.4373 0.5515 8 Li :dzz 0.6909 1.3096 -0.0063 -0.0912 9 H :s 0.2255 -0.5077 2.4072 -0.0409 10 H :s -4.4954 -0.5990 -2.0479 2.4493 11 H :pz -0.0011 0.0123 -0.0367 -1.2093 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0731 -1.2702 0.1502 -0.2302 2 Li :px 0.9507 0.8602 -0.0511 0.0720 3 Li :dxz -0.0520 0.1160 0.9949 -0.3185 4 H :px 0.0083 -0.0102 -0.0084 1.0680 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0731 -1.2702 0.1502 -0.2302 2 Li :py 0.9507 0.8602 -0.0511 0.0720 3 Li :dyz -0.0520 0.1160 0.9949 -0.3185 4 H :py 0.0083 -0.0102 -0.0084 1.0680 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :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) : Wed Oct 9 17:21:43 2019 Host name : nazare063.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4424 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -8.0040622922206932 Iter. 1: Coupled cluster CC2 energy : -8.0040606083858581 Iter. 2: Coupled cluster CC2 energy : -8.0041661617566628 Iter. 3: Coupled cluster CC2 energy : -8.0041780739505697 Iter. 4: Coupled cluster CC2 energy : -8.0041757839472503 Iter. 5: Coupled cluster CC2 energy : -8.0041759447693490 Iter. 6: Coupled cluster CC2 energy : -8.0041759500888769 CC2 energy converged to within 0.10D-07 is -8.004175950089 Final 2-norm of the CC vector function: 7.08147926D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811151303 Total MP2 energy: -8.0040622922 Total CC2 energy: -8.0041759501 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432929495 3.8991995031 2 0.2513320059 6.8390917778 3 0.2857927539 7.7768164299 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.860883000600272 @@ 1 2 -7.752843944151829 @@ 1 3 -7.718383196221997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1290 % Double Excitation Contribution : 3.8710 % ||T1||/||T2|| : 4.9833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.938499 | | 1 1 | 3 1 | 3 | | 0.249265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095263 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121620 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079000 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.063893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2750 % Double Excitation Contribution : 2.7250 % ||T1||/||T2|| : 5.9747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.969066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051510 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118246 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.036026 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051671 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8326 % Double Excitation Contribution : 4.1674 % ||T1||/||T2|| : 4.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.263584 | | 1 1 | 3 1 | 3 | | 0.931599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.104918 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.116750 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082927 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040828 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1234923493 3.3603977650 2 0.2185533279 5.9471385760 3 0.2861301709 7.7859980149 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.880683600743954 @@ 1 2 -7.785622622184600 @@ 1 3 -7.718045779172412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5008 % Double Excitation Contribution (+/-): 0.0000 % / 0.4992 % ||T1||/||T2|| : 14.1180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.896874 | | 1 1 | 2 1 | 2 | | -0.335804 | | 1 1 | 3 1 | 3 | | 0.203622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040913 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037248 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4000 % Double Excitation Contribution (+/-): 0.0000 % / 0.6000 % ||T1||/||T2|| : 12.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.309185 | | 1 1 | 2 1 | 2 | | 0.903049 | | 1 1 | 3 1 | 3 | | 0.231139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056372 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018741 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.023779 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.0000 % / 0.9698 % ||T1||/||T2|| : 10.1054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.272229 | | 1 1 | 3 1 | 3 | | 0.944088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036666 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040059 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055429 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042035 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019695 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804861458 4.9112778576 2 0.2857670518 7.7761170407 3 0.4517840644 12.2936697571 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.823689804299785 @@ 2 2 -7.718408898303536 @@ 2 3 -7.552391885658824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4333 % Double Excitation Contribution : 4.5667 % ||T1||/||T2|| : 4.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.911684 | | 2 1 | 2 1 | 2 | | -0.346893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098920 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.123427 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086443 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067554 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9721 % Double Excitation Contribution : 4.0279 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.349182 | | 2 1 | 2 1 | 2 | | 0.914055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067853 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.085801 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.094924 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.095334 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.070012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8144 % Double Excitation Contribution : 3.1856 % ||T1||/||T2|| : 5.5128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.981888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049554 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.044316 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.061180 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084736 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.078340 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621066297 4.4111457846 2 0.2745631199 7.4712425452 3 0.4052887347 11.0284674760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.842069320355995 @@ 2 2 -7.729612830199835 @@ 2 3 -7.598887215385762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4234 % Double Excitation Contribution (+/-): 0.0000 % / 0.5766 % ||T1||/||T2|| : 13.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.863309 | | 2 1 | 2 1 | 2 | | -0.460039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030753 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045551 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030030 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1684 % Double Excitation Contribution (+/-): 0.0000 % / 0.8316 % ||T1||/||T2|| : 10.9203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.483958 | | 2 1 | 2 1 | 2 | | 0.850097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027407 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039337 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023457 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020226 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032626 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.043783 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029846 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3800 % Double Excitation Contribution (+/-): 0.0000 % / 0.6200 % ||T1||/||T2|| : 12.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.247933 | | 2 1 | 3 1 | 3 | | -0.961444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021377 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019212 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035162 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040138 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031071 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015749 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804861458 4.9112778576 2 0.2857670518 7.7761170407 3 0.4517840644 12.2936697571 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.823689804299787 @@ 3 2 -7.718408898303537 @@ 3 3 -7.552391885658823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4333 % Double Excitation Contribution : 4.5667 % ||T1||/||T2|| : 4.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.911684 | | 3 1 | 2 1 | 2 | | -0.346893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098920 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.123427 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086443 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067554 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9721 % Double Excitation Contribution : 4.0279 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.349182 | | 3 1 | 2 1 | 2 | | 0.914055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067853 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.085801 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.094924 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.095334 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.070012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8144 % Double Excitation Contribution : 3.1856 % ||T1||/||T2|| : 5.5128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.981888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049554 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.044316 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.061180 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084736 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.078340 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621066297 4.4111457846 2 0.2745631199 7.4712425452 3 0.4052887347 11.0284674760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.842069320355995 @@ 3 2 -7.729612830199837 @@ 3 3 -7.598887215385763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4234 % Double Excitation Contribution (+/-): 0.0000 % / 0.5766 % ||T1||/||T2|| : 13.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.863309 | | 3 1 | 2 1 | 2 | | -0.460039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030753 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045551 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030030 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1684 % Double Excitation Contribution (+/-): 0.0000 % / 0.8316 % ||T1||/||T2|| : 10.9203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.483958 | | 3 1 | 2 1 | 2 | | 0.850097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027407 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039337 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023457 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020226 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032626 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.043783 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029846 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3800 % Double Excitation Contribution (+/-): 0.0000 % / 0.6200 % ||T1||/||T2|| : 12.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.247933 | | 3 1 | 3 1 | 3 | | -0.961444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021377 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019212 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035162 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040138 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031071 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015749 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4387492334 11.9389739622 2 0.7012696937 19.0825190698 3 0.8378070151 22.7978885820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.565426716678412 @@ 4 2 -7.302906256397447 @@ 4 3 -7.166368934978794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2500 % Double Excitation Contribution : 4.7500 % ||T1||/||T2|| : 4.4780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975961 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053116 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044398 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044398 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.053006 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.090008 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.103176 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.101760 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.975961 Printed all double excitations greater than 0.043589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2427 % Double Excitation Contribution : 99.7573 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.049264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009853 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707102 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4374731672 11.9042504333 2 0.7005667340 19.0633905635 3 0.8378070131 22.7978885272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.566702782924406 @@ 4 2 -7.303609216092676 @@ 4 3 -7.166368936993034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3649 % Double Excitation Contribution (+/-): 0.0000 % / 0.6351 % ||T1||/||T2|| : 12.5085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.996820 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.035887 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.046627 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.038326 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.996820 Printed all double excitations greater than 0.015938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0041759500888769 Iter. 1: Coupled cluster CCSD energy : -8.0099178697364231 Iter. 2: Coupled cluster CCSD energy : -8.0122886772792459 Iter. 3: Coupled cluster CCSD energy : -8.0124174935903110 Iter. 4: Coupled cluster CCSD energy : -8.0124880621005801 Iter. 5: Coupled cluster CCSD energy : -8.0124797950655307 Iter. 6: Coupled cluster CCSD energy : -8.0124787581443382 Iter. 7: Coupled cluster CCSD energy : -8.0124810836829461 Iter. 8: Coupled cluster CCSD energy : -8.0124816432517001 Iter. 9: Coupled cluster CCSD energy : -8.0124815938286513 Iter. 10: Coupled cluster CCSD energy : -8.0124815758121688 Iter. 11: Coupled cluster CCSD energy : -8.0124815796530715 CCSD energy converged to within 0.10D-07 is -8.012481579653 Final 2-norm of the CC vector function: 3.67871660D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0041759501 Total CCSD energy: -8.0124815797 +--------------------------------------------+ ! 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: 75 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 0.1339702773 3.6455166884 2 0.2420517821 6.5865640403 3 0.2788846824 7.5888382428 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.878511302350740 @@ 1 2 -7.770429797595795 @@ 1 3 -7.733596897264435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9288 % Double Excitation Contribution : 9.0712 % ||T1||/||T2|| : 3.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.908950 | | 1 1 | 3 1 | 3 | | 0.248222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190713 Printed all double excitations greater than 0.060237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9111 % Double Excitation Contribution : 7.0889 % ||T1||/||T2|| : 3.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5496 % Double Excitation Contribution : 8.4504 % ||T1||/||T2|| : 3.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.271637 | | 1 1 | 3 1 | 3 | | 0.904620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120645 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.161588 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.134341 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.129757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058139 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1205092808 3.2792243412 2 0.2155163131 5.8644972001 3 0.2785351775 7.5793277297 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891972298833570 @@ 1 2 -7.796965266524214 @@ 1 3 -7.733946402198994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7472 % Double Excitation Contribution (+/-): 0.0000 % / 1.2528 % ||T1||/||T2|| : 8.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904321 | | 1 1 | 2 1 | 2 | | -0.304834 | | 1 1 | 3 1 | 3 | | 0.216512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.0000 % / 1.4497 % ||T1||/||T2|| : 8.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.253286 | | 1 1 | 2 1 | 2 | | 0.916929 | | 1 1 | 3 1 | 3 | | 0.228286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7448 % Double Excitation Contribution (+/-): 0.0000 % / 2.2552 % ||T1||/||T2|| : 6.5835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.281394 | | 1 1 | 3 1 | 3 | | 0.933351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039036 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059772 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.081717 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.068245 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030034 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1711968199 4.6585024409 2 0.2770863947 7.5399043464 3 0.4418443737 12.0231970139 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.841284759788807 @@ 2 2 -7.735395184920737 @@ 2 3 -7.570637205949270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879486 | | 2 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.367269 | | 2 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4682 % Double Excitation Contribution : 8.5318 % ||T1||/||T2|| : 3.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.952913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1564697287 4.2577579053 2 0.2679288391 7.2907145825 3 0.3988552174 10.8534025655 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856011850938325 @@ 2 2 -7.744552740523063 @@ 2 3 -7.613626362227166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.861751 | | 2 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.474155 | | 2 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.0000 % / 1.8637 % ||T1||/||T2|| : 7.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.218619 | | 2 1 | 3 1 | 3 | | -0.962879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027304 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1711968199 4.6585024409 2 0.2770863947 7.5399043464 3 0.4418443737 12.0231970139 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.841284759788808 @@ 3 2 -7.735395184920739 @@ 3 3 -7.570637205949270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879486 | | 3 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.367269 | | 3 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4682 % Double Excitation Contribution : 8.5318 % ||T1||/||T2|| : 3.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.952913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1564697287 4.2577579053 2 0.2679288391 7.2907145825 3 0.3988552174 10.8534025655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856011850938325 @@ 3 2 -7.744552740523062 @@ 3 3 -7.613626362227166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.861751 | | 3 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.474155 | | 3 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.0000 % / 1.8637 % ||T1||/||T2|| : 7.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.218619 | | 3 1 | 3 1 | 3 | | -0.962879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027304 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4267234960 11.6117370024 2 0.5921573666 16.1134216150 3 0.6876854064 18.7128718101 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.585758083604995 @@ 4 2 -7.420324213066101 @@ 4 3 -7.324796173218936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2962 % Double Excitation Contribution : 10.7038 % ||T1||/||T2|| : 2.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.188993 Printed all double excitations greater than 0.065433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8472 % Double Excitation Contribution : 99.1528 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.092041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.018408 Printed all double excitations greater than 0.199151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.629977 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.306177 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.629978 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.306176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4274618237 11.6318279211 2 0.5766352322 15.6910428528 3 0.6926326938 18.8474943461 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.585019755903719 @@ 4 2 -7.435846347437492 @@ 4 3 -7.319848885900591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.571567 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1738 % Double Excitation Contribution (+/-): 0.0000 % / 99.8262 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.041694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628315 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302990 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628295 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.303017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.041694 Printed all double excitations greater than 0.199826 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0124815796530715 Iter. 1: Coupled cluster CC3 energy : -8.0124815844640356 CC3 energy converged to within 0.10D-07 is -8.012481584464 Final 2-norm of the CC vector function: 1.11564817D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0124815797 Total CC3 energy: -8.0124815845 +--------------------------------------------+ ! 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: 75 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= 0.278885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1339702890 3.6455170060 2 0.2420517852 6.5865641263 3 0.2788846878 7.5888383895 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.878511295488621 @@ 1 2 -7.770429799245861 @@ 1 3 -7.733596896683725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9288 % Double Excitation Contribution : 9.0712 % ||T1||/||T2|| : 3.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.908950 | | 1 1 | 3 1 | 3 | | 0.248222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190713 Printed all double excitations greater than 0.060237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9111 % Double Excitation Contribution : 7.0889 % ||T1||/||T2|| : 3.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5496 % Double Excitation Contribution : 8.4504 % ||T1||/||T2|| : 3.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.271637 | | 1 1 | 3 1 | 3 | | 0.904620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120645 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.161588 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.134341 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.129757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058139 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= 0.278885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133970 3.645517 2 0.242052 6.586564 3 0.278885 7.588838 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.733596896683725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9288 % Double Excitation Contribution : 9.0712 % ||T1||/||T2|| : 3.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.908950 | | 1 1 | 3 1 | 3 | | 0.248222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190713 Printed all double excitations greater than 0.060237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9111 % Double Excitation Contribution : 7.0889 % ||T1||/||T2|| : 3.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5496 % Double Excitation Contribution : 8.4504 % ||T1||/||T2|| : 3.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.271637 | | 1 1 | 3 1 | 3 | | 0.904620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120645 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.161588 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.134341 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.129757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058139 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= 0.242052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133970 3.645517 2 0.242052 6.586564 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.770429799245860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9288 % Double Excitation Contribution : 9.0712 % ||T1||/||T2|| : 3.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.908950 | | 1 1 | 3 1 | 3 | | 0.248222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190713 Printed all double excitations greater than 0.060237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9111 % Double Excitation Contribution : 7.0889 % ||T1||/||T2|| : 3.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053250 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133970 3.645517 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.878511295488620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9288 % Double Excitation Contribution : 9.0712 % ||T1||/||T2|| : 3.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.908950 | | 1 1 | 3 1 | 3 | | 0.248222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190713 Printed all double excitations greater than 0.060237 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.278535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1205092819 3.2792243708 2 0.2155163228 5.8644974619 3 0.2785351846 7.5793279232 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891972302557994 @@ 1 2 -7.796965261712471 @@ 1 3 -7.733946399900294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7472 % Double Excitation Contribution (+/-): 0.0000 % / 1.2528 % ||T1||/||T2|| : 8.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904321 | | 1 1 | 2 1 | 2 | | -0.304834 | | 1 1 | 3 1 | 3 | | 0.216512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.0000 % / 1.4497 % ||T1||/||T2|| : 8.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.253287 | | 1 1 | 2 1 | 2 | | 0.916929 | | 1 1 | 3 1 | 3 | | 0.228286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7448 % Double Excitation Contribution (+/-): 0.0000 % / 2.2552 % ||T1||/||T2|| : 6.5835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.281394 | | 1 1 | 3 1 | 3 | | 0.933351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039036 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059772 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.081717 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.068245 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030034 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= 0.278535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120509 3.279224 2 0.215516 5.864497 3 0.278535 7.579328 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.733946399900294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7472 % Double Excitation Contribution (+/-): 0.0000 % / 1.2528 % ||T1||/||T2|| : 8.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904321 | | 1 1 | 2 1 | 2 | | -0.304834 | | 1 1 | 3 1 | 3 | | 0.216512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.0000 % / 1.4497 % ||T1||/||T2|| : 8.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.253287 | | 1 1 | 2 1 | 2 | | 0.916929 | | 1 1 | 3 1 | 3 | | 0.228286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7448 % Double Excitation Contribution (+/-): 0.0000 % / 2.2552 % ||T1||/||T2|| : 6.5835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.281394 | | 1 1 | 3 1 | 3 | | 0.933351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039036 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059772 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.081717 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.068245 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030034 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= 0.215516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120509 3.279224 2 0.215516 5.864497 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.796965261712471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7472 % Double Excitation Contribution (+/-): 0.0000 % / 1.2528 % ||T1||/||T2|| : 8.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904321 | | 1 1 | 2 1 | 2 | | -0.304834 | | 1 1 | 3 1 | 3 | | 0.216512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.0000 % / 1.4497 % ||T1||/||T2|| : 8.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.253287 | | 1 1 | 2 1 | 2 | | 0.916929 | | 1 1 | 3 1 | 3 | | 0.228286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024081 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120509 3.279224 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.891972302557994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7472 % Double Excitation Contribution (+/-): 0.0000 % / 1.2528 % ||T1||/||T2|| : 8.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.904321 | | 1 1 | 2 1 | 2 | | -0.304834 | | 1 1 | 3 1 | 3 | | 0.216512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022386 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.441844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711968250 4.6585025804 2 0.2770863999 7.5399044881 3 0.4418443786 12.0231971476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.841284759469993 @@ 2 2 -7.735395184523577 @@ 2 3 -7.570637205844072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879486 | | 2 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.367269 | | 2 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4682 % Double Excitation Contribution : 8.5318 % ||T1||/||T2|| : 3.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.952913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 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= 0.441844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171197 4.658503 2 0.277086 7.539904 3 0.441844 12.023197 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.570637205844072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879486 | | 2 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.367269 | | 2 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4682 % Double Excitation Contribution : 8.5318 % ||T1||/||T2|| : 3.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.952913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 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= 0.277086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171197 4.658503 2 0.277086 7.539904 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.735395184523577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879486 | | 2 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.367269 | | 2 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171197 4.658503 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.841284759469993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879486 | | 2 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.398855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564697351 4.2577580799 2 0.2679288459 7.2907147656 3 0.3988552249 10.8534027698 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856011849331755 @@ 2 2 -7.744552738605689 @@ 2 3 -7.613626359532913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.861751 | | 2 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.474155 | | 2 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.0000 % / 1.8637 % ||T1||/||T2|| : 7.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.218619 | | 2 1 | 3 1 | 3 | | -0.962879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027304 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= 0.398855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156470 4.257758 2 0.267929 7.290715 3 0.398855 10.853403 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.613626359532913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.861751 | | 2 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.474155 | | 2 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.0000 % / 1.8637 % ||T1||/||T2|| : 7.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.218619 | | 2 1 | 3 1 | 3 | | -0.962879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027304 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= 0.267929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156470 4.257758 2 0.267929 7.290715 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.744552738605689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.861751 | | 2 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.474155 | | 2 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156470 4.257758 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.856011849331755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.861751 | | 2 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.441844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711968250 4.6585025804 2 0.2770863999 7.5399044881 3 0.4418443786 12.0231971476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.841284759469993 @@ 3 2 -7.735395184523579 @@ 3 3 -7.570637205844072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879486 | | 3 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.367269 | | 3 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4682 % Double Excitation Contribution : 8.5318 % ||T1||/||T2|| : 3.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.952913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 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= 0.441844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171197 4.658503 2 0.277086 7.539904 3 0.441844 12.023197 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.570637205844072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879486 | | 3 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.367269 | | 3 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4682 % Double Excitation Contribution : 8.5318 % ||T1||/||T2|| : 3.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.952913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 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= 0.277086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171197 4.658503 2 0.277086 7.539904 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.735395184523579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879486 | | 3 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.367269 | | 3 1 | 2 1 | 2 | | 0.879362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059767 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171197 4.658503 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.841284759469993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879486 | | 3 1 | 2 1 | 2 | | -0.356548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.398855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564697351 4.2577580799 2 0.2679288459 7.2907147656 3 0.3988552249 10.8534027698 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856011849331755 @@ 3 2 -7.744552738605690 @@ 3 3 -7.613626359532913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.861751 | | 3 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.474155 | | 3 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.0000 % / 1.8637 % ||T1||/||T2|| : 7.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.218619 | | 3 1 | 3 1 | 3 | | -0.962879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027304 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= 0.398855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156470 4.257758 2 0.267929 7.290715 3 0.398855 10.853403 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.613626359532913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.861751 | | 3 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.474155 | | 3 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.0000 % / 1.8637 % ||T1||/||T2|| : 7.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.218619 | | 3 1 | 3 1 | 3 | | -0.962879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027304 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= 0.267929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156470 4.257758 2 0.267929 7.290715 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.744552738605690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.861751 | | 3 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.0000 % / 2.0583 % ||T1||/||T2|| : 6.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.474155 | | 3 1 | 2 1 | 2 | | 0.851204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156470 4.257758 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.856011849331755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution (+/-): 0.0000 % / 1.7535 % ||T1||/||T2|| : 7.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.861751 | | 3 1 | 2 1 | 2 | | -0.455165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.687685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4267235011 11.6117371393 2 0.5921573715 16.1134217490 3 0.6876854112 18.7128719410 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.585758083382509 @@ 4 2 -7.420324212951499 @@ 4 3 -7.324796173218950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2962 % Double Excitation Contribution : 10.7038 % ||T1||/||T2|| : 2.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.944966 Printed all double excitations greater than 0.065433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8472 % Double Excitation Contribution : 99.1528 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.092041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.018408 Printed all double excitations greater than 0.199151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.629977 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.306177 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.629978 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.306176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.687685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426724 11.611737 2 0.592157 16.113422 3 0.687685 18.712872 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.324796173218950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2962 % Double Excitation Contribution : 10.7038 % ||T1||/||T2|| : 2.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.944966 Printed all double excitations greater than 0.065433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8472 % Double Excitation Contribution : 99.1528 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.092041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.018408 Printed all double excitations greater than 0.199151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.629977 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.306177 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.629978 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.306176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.592157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426724 11.611737 2 0.592157 16.113422 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.420324212951498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2962 % Double Excitation Contribution : 10.7038 % ||T1||/||T2|| : 2.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.944966 Printed all double excitations greater than 0.065433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8472 % Double Excitation Contribution : 99.1528 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.092041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.092041 Printed all double excitations greater than 0.199151 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426724 11.611737 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.585758083382509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2962 % Double Excitation Contribution : 10.7038 % ||T1||/||T2|| : 2.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.944966 Printed all double excitations greater than 0.065433 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.692633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4274618308 11.6318281137 2 0.5766352370 15.6910429837 3 0.6926326986 18.8474944771 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.585019753637502 @@ 4 2 -7.435846347437508 @@ 4 3 -7.319848885896850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.571567 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1738 % Double Excitation Contribution (+/-): 0.0000 % / 99.8262 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.041694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628315 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302990 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628295 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.303017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.041694 Printed all double excitations greater than 0.199826 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= 0.692633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427462 11.631828 2 0.576635 15.691043 3 0.692633 18.847494 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.319848885896850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.989145 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.571567 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1738 % Double Excitation Contribution (+/-): 0.0000 % / 99.8262 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.041694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628315 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302990 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628295 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.303017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.008339 Printed all double excitations greater than 0.199826 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= 0.576635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427462 11.631828 2 0.576635 15.691043 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.435846347437508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.989145 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.571567 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427462 11.631828 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.585019753637502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.989145 Printed all double excitations greater than 0.029388 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9811151303 Total MP2 energy: -8.0040622922 Total CC2 energy: -8.0041759501 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1432929 | 3.89920 | 31449.167 | 96.13 | | ^1A1 | 2 | 0.2513320 | 6.83909 | 55160.999 | 97.27 | | ^1A1 | 3 | 0.2857928 | 7.77682 | 62724.259 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1234923 | 3.36040 | 27103.438 | 99.50 | | ^3A1 | 2 | 0.2185533 | 5.94714 | 47966.911 | 99.40 | | ^3A1 | 3 | 0.2861302 | 7.78600 | 62798.313 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1804861 | 4.91128 | 39612.130 | 95.43 | | ^1B1 | 2 | 0.2857671 | 7.77612 | 62718.618 | 95.97 | | ^1B1 | 3 | 0.4517841 | 12.29367 | 99155.140 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1621066 | 4.41115 | 35578.292 | 99.42 | | ^3B1 | 2 | 0.2745631 | 7.47124 | 60259.639 | 99.17 | | ^3B1 | 3 | 0.4052887 | 11.02847 | 88950.595 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1804861 | 4.91128 | 39612.130 | 95.43 | | ^1B2 | 2 | 0.2857671 | 7.77612 | 62718.618 | 95.97 | | ^1B2 | 3 | 0.4517841 | 12.29367 | 99155.140 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1621066 | 4.41115 | 35578.292 | 99.42 | | ^3B2 | 2 | 0.2745631 | 7.47124 | 60259.639 | 99.17 | | ^3B2 | 3 | 0.4052887 | 11.02847 | 88950.595 | 99.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4387492 | 11.93897 | 96294.325 | 95.25 | | ^1A2 | 2 | 0.7012697 | 19.08252 | 153910.906 | 0.24 | | ^1A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4374732 | 11.90425 | 96014.261 | 99.36 | | ^3A2 | 2 | 0.7005667 | 19.06339 | 153756.624 | 0.00 | | ^3A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8608830006 2 ^1A1 -7.7528439442 3 ^1A1 -7.7183831962 1 ^3A1 -7.8806836007 2 ^3A1 -7.7856226222 3 ^3A1 -7.7180457792 1 ^1B1 -7.8236898043 2 ^1B1 -7.7184088983 3 ^1B1 -7.5523918857 1 ^3B1 -7.8420693204 2 ^3B1 -7.7296128302 3 ^3B1 -7.5988872154 1 ^1B2 -7.8236898043 2 ^1B2 -7.7184088983 3 ^1B2 -7.5523918857 1 ^3B2 -7.8420693204 2 ^3B2 -7.7296128302 3 ^3B2 -7.5988872154 1 ^1A2 -7.5654267167 2 ^1A2 -7.3029062564 3 ^1A2 -7.1663689350 1 ^3A2 -7.5667027829 2 ^3A2 -7.3036092161 3 ^3A2 -7.1663689370 Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0041759501 Total CCSD energy: -8.0124815797 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1339703 | 3.64552 | 29403.077 | 90.93 | | ^1A1 | 2 | 0.2420518 | 6.58656 | 53124.225 | 92.91 | | ^1A1 | 3 | 0.2788847 | 7.58884 | 61208.112 | 91.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1205093 | 3.27922 | 26448.730 | 98.75 | | ^3A1 | 2 | 0.2155163 | 5.86450 | 47300.363 | 98.55 | | ^3A1 | 3 | 0.2785352 | 7.57933 | 61131.405 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1711968 | 4.65850 | 37573.359 | 90.41 | | ^1B1 | 2 | 0.2770864 | 7.53990 | 60813.434 | 91.07 | | ^1B1 | 3 | 0.4418444 | 12.02320 | 96973.630 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1564697 | 4.25776 | 34341.136 | 98.25 | | ^3B1 | 2 | 0.2679288 | 7.29071 | 58803.583 | 97.94 | | ^3B1 | 3 | 0.3988552 | 10.85340 | 87538.601 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1711968 | 4.65850 | 37573.359 | 90.41 | | ^1B2 | 2 | 0.2770864 | 7.53990 | 60813.434 | 91.07 | | ^1B2 | 3 | 0.4418444 | 12.02320 | 96973.630 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1564697 | 4.25776 | 34341.136 | 98.25 | | ^3B2 | 2 | 0.2679288 | 7.29071 | 58803.583 | 97.94 | | ^3B2 | 3 | 0.3988552 | 10.85340 | 87538.601 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4267235 | 11.61174 | 93654.981 | 89.30 | | ^1A2 | 2 | 0.5921574 | 16.11342 | 129963.519 | 0.85 | | ^1A2 | 3 | 0.6876854 | 18.71287 | 150929.500 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4274618 | 11.63183 | 93817.025 | 97.84 | | ^3A2 | 2 | 0.5766352 | 15.69104 | 126556.804 | 0.00 | | ^3A2 | 3 | 0.6926327 | 18.84749 | 152015.304 | 0.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8785113024 2 ^1A1 -7.7704297976 3 ^1A1 -7.7335968973 1 ^3A1 -7.8919722988 2 ^3A1 -7.7969652665 3 ^3A1 -7.7339464022 1 ^1B1 -7.8412847598 2 ^1B1 -7.7353951849 3 ^1B1 -7.5706372059 1 ^3B1 -7.8560118509 2 ^3B1 -7.7445527405 3 ^3B1 -7.6136263622 1 ^1B2 -7.8412847598 2 ^1B2 -7.7353951849 3 ^1B2 -7.5706372059 1 ^3B2 -7.8560118509 2 ^3B2 -7.7445527405 3 ^3B2 -7.6136263622 1 ^1A2 -7.5857580836 2 ^1A2 -7.4203242131 3 ^1A2 -7.3247961732 1 ^3A2 -7.5850197559 2 ^3A2 -7.4358463474 3 ^3A2 -7.3198488859 Total SCF energy: -7.9811151303 Total RSTAR energy: -8.0124815797 Total CC3 energy: -8.0124815845 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1339703 | 3.64552 | 29403.080 | 90.93 | | ^1A1 | 2 | 0.2420518 | 6.58656 | 53124.226 | 92.91 | | ^1A1 | 3 | 0.2788847 | 7.58884 | 61208.113 | 91.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1205093 | 3.27922 | 26448.730 | 98.75 | | ^3A1 | 2 | 0.2155163 | 5.86450 | 47300.365 | 98.55 | | ^3A1 | 3 | 0.2785352 | 7.57933 | 61131.406 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1711968 | 4.65850 | 37573.360 | 90.41 | | ^1B1 | 2 | 0.2770864 | 7.53990 | 60813.435 | 91.07 | | ^1B1 | 3 | 0.4418444 | 12.02320 | 96973.631 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1564697 | 4.25776 | 34341.137 | 98.25 | | ^3B1 | 2 | 0.2679288 | 7.29071 | 58803.584 | 97.94 | | ^3B1 | 3 | 0.3988552 | 10.85340 | 87538.603 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1711968 | 4.65850 | 37573.360 | 90.41 | | ^1B2 | 2 | 0.2770864 | 7.53990 | 60813.435 | 91.07 | | ^1B2 | 3 | 0.4418444 | 12.02320 | 96973.631 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1564697 | 4.25776 | 34341.137 | 98.25 | | ^3B2 | 2 | 0.2679288 | 7.29071 | 58803.584 | 97.94 | | ^3B2 | 3 | 0.3988552 | 10.85340 | 87538.603 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4267235 | 11.61174 | 93654.982 | 89.30 | | ^1A2 | 2 | 0.5921574 | 16.11342 | 129963.520 | 0.85 | | ^1A2 | 3 | 0.6876854 | 18.71287 | 150929.501 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4274618 | 11.63183 | 93817.027 | 97.84 | | ^3A2 | 2 | 0.5766352 | 15.69104 | 126556.805 | 0.00 | | ^3A2 | 3 | 0.6926327 | 18.84749 | 152015.305 | 0.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8785112955 2 ^1A1 -7.7704297992 3 ^1A1 -7.7335968967 1 ^3A1 -7.8919723026 2 ^3A1 -7.7969652617 3 ^3A1 -7.7339463999 1 ^1B1 -7.8412847595 2 ^1B1 -7.7353951845 3 ^1B1 -7.5706372058 1 ^3B1 -7.8560118493 2 ^3B1 -7.7445527386 3 ^3B1 -7.6136263595 1 ^1B2 -7.8412847595 2 ^1B2 -7.7353951845 3 ^1B2 -7.5706372058 1 ^3B2 -7.8560118493 2 ^3B2 -7.7445527386 3 ^3B2 -7.6136263595 1 ^1A2 -7.5857580834 2 ^1A2 -7.4203242130 3 ^1A2 -7.3247961732 1 ^3A2 -7.5850197536 2 ^3A2 -7.4358463474 3 ^3A2 -7.3198488859 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 111.959 15.928 Date and time (Linux) : Wed Oct 9 17:21:59 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 52 seconds Total wall time used in DALTON: 15.99 seconds Date and time (Linux) : Wed Oct 9 17:21:59 2019 Host name : nazare063.cluster