************************************************************************ *************** 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 17:21:38 2019 Host name : nazare020.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 2.500 ******************************************************************* *********** 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 -0.31400996 Isotope 1 1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.542324 0.000000 1.000000 0.000000 IC 1.542324 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 327673.72 MHz ( 10.930019 cm-1) @ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360 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: 0.01 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 -2.492609 -0.579178 -0.165884 -0.066328 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 17:21:38 2019 Host name : nazare020.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 -7.93784106760 4.98D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.954207 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.96625157747 1.32D-01 -2.84D-02 2 0 0 0 Virial theorem: -V/T = 1.977749 @ MULPOP Li 0.17; H -0.17; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.96880383727 2.22D-02 -2.55D-03 2 0 0 0 Virial theorem: -V/T = 1.983146 @ MULPOP Li 0.01; H -0.01; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.96894389844 3.26D-03 -1.40D-04 2 0 0 0 Virial theorem: -V/T = 1.983666 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 5 -7.96894830943 6.19D-04 -4.41D-06 2 0 0 0 Virial theorem: -V/T = 1.983676 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 6 -7.96894853083 1.41D-04 -2.21D-07 2 0 0 0 Virial theorem: -V/T = 1.983691 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 7 -7.96894854371 1.26D-05 -1.29D-08 2 0 0 0 Virial theorem: -V/T = 1.983695 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 8 -7.96894854378 1.71D-06 -7.09D-11 2 0 0 0 Virial theorem: -V/T = 1.983695 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 9 -7.96894854378 2.30D-07 -8.74D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.968948543781 2.30D-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 -2.43397742 -0.31436217 0.00589904 0.09778231 0.15136274 0.31278963 0.37289363 0.71035900 0.84675471 0.96208709 2.05994665 2 B1 0.04481858 0.18338226 0.36654789 1.81491835 3 B2 0.04481858 0.18338226 0.36654789 1.81491835 4 A2 0.37289363 E(LUMO) : 0.00589904 au (symmetry 1) - E(HOMO) : -0.31436217 au (symmetry 1) ------------------------------------------ gap : 0.32026121 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.968948543781 @ Nuclear repulsion: 1.200000000000 @ Electronic energy: -9.168948543781 @ Final gradient norm: 0.000000230340 Date and time (Linux) : Wed Oct 9 17:21:38 2019 Host name : nazare020.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 0.9942 -0.0266 -0.1023 0.0135 -0.2627 -0.1986 -0.0000 2 Li :s -0.0089 0.3842 -0.0372 0.0175 -0.9850 -0.5771 -0.0000 3 Li :s -0.0025 0.0777 0.8547 -0.7721 1.5319 0.4061 0.0000 4 Li :pz -0.0186 0.3506 -0.1496 0.3485 0.9472 -0.5123 -0.0000 5 Li :pz 0.0036 -0.0203 -0.5033 -1.0697 -0.3831 0.2282 -0.0000 6 Li :dxx 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 -0.5000 7 Li :dyy 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 0.5000 8 Li :dzz -0.0049 0.0343 0.0323 0.0057 -0.0752 0.4309 -0.0000 9 H :s 0.0123 0.7207 -0.1195 0.1603 0.0158 0.1684 -0.0000 10 H :s 0.0140 -0.2236 -0.1033 0.3879 -0.4922 0.1133 0.0000 11 H :pz -0.0010 -0.0196 0.0070 -0.0077 0.0363 -0.0021 0.0000 Orbital 8 9 10 11 1 Li :s -0.7823 -1.8186 -0.9542 1.7671 2 Li :s -3.3579 -3.9733 -3.0963 4.3922 3 Li :s -0.4826 0.3871 0.2308 -0.1941 4 Li :pz 0.1862 -3.1924 -1.4558 2.2824 5 Li :pz -0.1258 0.1049 0.3769 -0.2499 6 Li :dxx 0.9285 0.4580 0.7521 -0.7313 7 Li :dyy 0.9285 0.4580 0.7521 -0.7313 8 Li :dzz 1.0862 -0.8934 -0.0463 0.0252 9 H :s -0.7257 -0.4966 2.3485 -0.0228 10 H :s 0.7092 5.6714 -0.5202 -3.3727 11 H :pz 0.0016 0.0865 -0.0382 1.2273 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0634 -1.2716 0.1432 -0.2788 2 Li :px 0.9571 0.8537 -0.0463 0.0981 3 Li :dxz -0.0513 0.1091 0.9978 -0.3364 4 H :px 0.0096 -0.0087 -0.0146 1.0825 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0634 -1.2716 0.1432 -0.2788 2 Li :py 0.9571 0.8537 -0.0463 0.0981 3 Li :dyz -0.0513 0.1091 0.9978 -0.3364 4 H :py 0.0096 -0.0087 -0.0146 1.0825 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 17:21:38 2019 Host name : nazare020.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 -2.4340 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 : -7.9923036722074432 Iter. 1: Coupled cluster CC2 energy : -7.9923023800801927 Iter. 2: Coupled cluster CC2 energy : -7.9923858086187707 Iter. 3: Coupled cluster CC2 energy : -7.9923947068597343 Iter. 4: Coupled cluster CC2 energy : -7.9923929225876487 Iter. 5: Coupled cluster CC2 energy : -7.9923930650575405 Iter. 6: Coupled cluster CC2 energy : -7.9923930719167036 CC2 energy converged to within 0.10D-07 is -7.992393071917 Final 2-norm of the CC vector function: 6.53889462D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9689485438 Total MP2 energy: -7.9923036722 Total CC2 energy: -7.9923930719 +--------------------------------------------+ ! 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 0.1490561108 4.0560231008 2 0.2548889101 6.9358800635 3 0.2891698166 7.8687109812 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.843336961080592 @@ 1 2 -7.737504161820535 @@ 1 3 -7.703223255323941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3430 % Double Excitation Contribution : 3.6570 % ||T1||/||T2|| : 5.1327 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 | | 0.933062 | | 1 1 | 3 1 | 3 | | -0.271160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088930 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.115833 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078499 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.060459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2260 % Double Excitation Contribution : 2.7740 % ||T1||/||T2|| : 5.9202 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 | | 0.969490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050952 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117507 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053177 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.038558 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.054717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197206 Printed all double excitations greater than 0.033311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0415 % Double Excitation Contribution : 3.9585 % ||T1||/||T2|| : 4.9257 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 | | 0.284530 | | 1 1 | 3 1 | 3 | | 0.926919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.096869 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.110769 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081663 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.066952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039792 -------------------------- 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 0.1298042880 3.5321543541 2 0.2235076253 6.0819518662 3 0.2893690479 7.8741323402 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.862588783870502 @@ 1 2 -7.768885446606697 @@ 1 3 -7.703024024041643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5085 % Double Excitation Contribution (+/-): 0.0000 % / 0.4915 % ||T1||/||T2|| : 14.2291 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 | | 0.891996 | | 1 1 | 2 1 | 2 | | -0.336353 | | 1 1 | 3 1 | 3 | | -0.231614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039108 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036612 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.015755 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.031601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3971 % Double Excitation Contribution (+/-): 0.0000 % / 0.6029 % ||T1||/||T2|| : 12.8401 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 | | 0.305656 | | 1 1 | 2 1 | 2 | | 0.908051 | | 1 1 | 3 1 | 3 | | -0.219879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054593 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017820 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025241 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.022495 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.030122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0699 % Double Excitation Contribution (+/-): 0.0000 % / 0.9301 % ||T1||/||T2|| : 10.3209 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 | | 0.295666 | | 1 1 | 3 1 | 3 | | 0.939383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035987 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038199 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052726 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040932 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.032774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019288 ******************************************************************************* -------------------------- 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 0.1866723764 5.0796137551 2 0.2918115441 7.9405960442 3 0.4575595360 12.4508283324 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.805720695535386 @@ 2 2 -7.700581527786111 @@ 2 3 -7.534833535940781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6187 % Double Excitation Contribution : 4.3813 % ||T1||/||T2|| : 4.6717 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 | | 0.907345 | | 2 1 | 2 1 | 2 | | -0.361062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094077 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.119266 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084865 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064046 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1758 % Double Excitation Contribution : 3.8242 % ||T1||/||T2|| : 5.0149 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 | | 0.361831 | | 2 1 | 2 1 | 2 | | 0.910619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069046 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.079770 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.088919 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.091464 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9840 % Double Excitation Contribution : 3.0160 % ||T1||/||T2|| : 5.6707 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 | | -0.983147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044059 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041401 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.057336 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083951 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.073318 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.043504 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.074127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034733 ******************************************************************************* -------------------------- 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 0.1660660458 4.5188869773 2 0.2783763172 7.5750049233 3 0.4111436772 11.1877885653 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.826327026085644 @@ 2 2 -7.714016754679548 @@ 2 3 -7.581249394733101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4572 % Double Excitation Contribution (+/-): 0.0000 % / 0.5428 % ||T1||/||T2|| : 13.5358 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 | | 0.845516 | | 2 1 | 2 1 | 2 | | -0.490691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028605 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043173 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028982 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.016386 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1841 % Double Excitation Contribution (+/-): 0.0000 % / 0.8159 % ||T1||/||T2|| : 11.0254 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 | | 0.514884 | | 2 1 | 2 1 | 2 | | 0.831540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027787 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040276 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025035 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020041 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030185 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.041314 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027959 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.025965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4051 % Double Excitation Contribution (+/-): 0.0000 % / 0.5949 % ||T1||/||T2|| : 12.9263 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 | | -0.253882 | | 2 1 | 3 1 | 3 | | -0.960384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020595 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018792 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.033574 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039065 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030918 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.024576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015426 ******************************************************************************* -------------------------- 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 0.1866723764 5.0796137551 2 0.2918115441 7.9405960442 3 0.4575595360 12.4508283324 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.805720695535385 @@ 3 2 -7.700581527786111 @@ 3 3 -7.534833535940781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6187 % Double Excitation Contribution : 4.3813 % ||T1||/||T2|| : 4.6717 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 | | 0.907345 | | 3 1 | 2 1 | 2 | | -0.361062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094077 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.119266 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084865 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064046 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1758 % Double Excitation Contribution : 3.8242 % ||T1||/||T2|| : 5.0149 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 | | 0.361831 | | 3 1 | 2 1 | 2 | | 0.910619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069046 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.079770 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.088919 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.091464 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9840 % Double Excitation Contribution : 3.0160 % ||T1||/||T2|| : 5.6707 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 | | -0.983147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044059 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041401 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.057336 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083951 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.073318 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.043504 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.074127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034733 ******************************************************************************* -------------------------- 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 0.1660660458 4.5188869773 2 0.2783763172 7.5750049233 3 0.4111436772 11.1877885653 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.826327026085644 @@ 3 2 -7.714016754679550 @@ 3 3 -7.581249394733101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4572 % Double Excitation Contribution (+/-): 0.0000 % / 0.5428 % ||T1||/||T2|| : 13.5358 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 | | 0.845516 | | 3 1 | 2 1 | 2 | | -0.490691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028605 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043173 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028982 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.016386 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1841 % Double Excitation Contribution (+/-): 0.0000 % / 0.8159 % ||T1||/||T2|| : 11.0254 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 | | 0.514884 | | 3 1 | 2 1 | 2 | | 0.831540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027787 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040276 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025035 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020041 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030185 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.041314 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027959 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.025965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4051 % Double Excitation Contribution (+/-): 0.0000 % / 0.5949 % ||T1||/||T2|| : 12.9263 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 | | -0.253882 | | 3 1 | 3 1 | 3 | | -0.960384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020595 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018792 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.033574 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039065 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030918 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.024576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015426 ******************************************************************************* -------------------------- 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. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4442273994 12.0880424418 2 0.7190002486 19.5649920116 3 0.8569251897 23.3181205748 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.548165672510837 @@ 4 2 -7.273392823321832 @@ 4 3 -7.135467882263518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4667 % Double Excitation Contribution : 4.5333 % ||T1||/||T2|| : 4.5890 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 | | 0.977071 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049443 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043712 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043712 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.054474 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.084838 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.098960 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.098349 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.067468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2115 % Double Excitation Contribution : 99.7885 % ||T1||/||T2|| : 0.0460 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 | | 0.045989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.045989 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3181 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 | 0.707112 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707101 | +=============================================================================+ 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. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4422723140 12.0348418625 2 0.7183615079 19.5476109942 3 0.8569254593 23.3181279132 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550120757887366 @@ 4 2 -7.274031563976153 @@ 4 3 -7.135467612584026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4004 % Double Excitation Contribution (+/-): 0.0000 % / 0.5996 % ||T1||/||T2|| : 12.8751 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 | | 0.996997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.033533 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.044719 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.036775 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.033417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5476 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 : 23.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0003 % Double Excitation Contribution (+/-): 0.0000 % / 99.9997 % ||T1||/||T2|| : 0.0017 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 | | 0.001671 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999999 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000334 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 : -7.9923930719167036 Iter. 1: Coupled cluster CCSD energy : -7.9983040751074022 Iter. 2: Coupled cluster CCSD energy : -8.0007441728227260 Iter. 3: Coupled cluster CCSD energy : -8.0008531884223082 Iter. 4: Coupled cluster CCSD energy : -8.0009096702721259 Iter. 5: Coupled cluster CCSD energy : -8.0009033889390917 Iter. 6: Coupled cluster CCSD energy : -8.0009024492080911 Iter. 7: Coupled cluster CCSD energy : -8.0009045091986692 Iter. 8: Coupled cluster CCSD energy : -8.0009049924107352 Iter. 9: Coupled cluster CCSD energy : -8.0009049318222747 Iter. 10: Coupled cluster CCSD energy : -8.0009049041551581 Iter. 11: Coupled cluster CCSD energy : -8.0009049051318204 CCSD energy converged to within 0.10D-07 is -8.000904905132 Final 2-norm of the CC vector function: 3.03040809D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9689485438 Total RSTAR energy: -7.9923930719 Total CCSD energy: -8.0009049051 +--------------------------------------------+ ! 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 0.1399621353 3.8085634377 2 0.2455615906 6.6820707883 3 0.2825088957 7.6874581032 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.860942769860895 @@ 1 2 -7.755343314559476 @@ 1 3 -7.718396009447959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 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 | | 0.904952 | | 1 1 | 3 1 | 3 | | -0.269065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9546 % Double Excitation Contribution : 7.0454 % ||T1||/||T2|| : 3.6323 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 | | 0.942963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9457 % Double Excitation Contribution : 8.0543 % ||T1||/||T2|| : 3.3787 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 | | 0.291191 | | 1 1 | 3 1 | 3 | | 0.901076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191777 Printed all double excitations greater than 0.056760 -------------------------- 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 0.1269496088 3.4544745811 2 0.2201506233 5.9906031939 3 0.2820883531 7.6760145576 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.873955296306451 @@ 1 2 -7.780754281859315 @@ 1 3 -7.718816552021499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7781 % Double Excitation Contribution (+/-): 0.0000 % / 1.2219 % ||T1||/||T2|| : 8.9912 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 | | 0.899349 | | 1 1 | 2 1 | 2 | | -0.305033 | | 1 1 | 3 1 | 3 | | -0.242477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5513 % Double Excitation Contribution (+/-): 0.0000 % / 1.4487 % ||T1||/||T2|| : 8.2479 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 | | 0.251775 | | 1 1 | 2 1 | 2 | | 0.921300 | | 1 1 | 3 1 | 3 | | -0.216741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8488 % Double Excitation Contribution (+/-): 0.0000 % / 2.1512 % ||T1||/||T2|| : 6.7444 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 | | 0.302693 | | 1 1 | 3 1 | 3 | | 0.929344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029334 ******************************************************************************* -------------------------- 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 0.1775804339 4.8322094142 2 0.2835902784 7.7168840227 3 0.4478597766 12.1868844525 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.823324471262098 @@ 2 2 -7.717314626769560 @@ 2 3 -7.553045128558056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 2 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 2 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8511 % Double Excitation Contribution : 8.1489 % ||T1||/||T2|| : 3.3573 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 | | -0.955629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191678 Printed all double excitations greater than 0.057092 ******************************************************************************* -------------------------- 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 0.1609569057 4.3798602023 2 0.2722234757 7.4075775882 3 0.4048452432 11.0163994593 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.839947999430218 @@ 2 2 -7.728681429432029 @@ 2 3 -7.596059661893969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 2 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 2 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.0000 % / 1.7919 % ||T1||/||T2|| : 7.4031 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 | | -0.225918 | | 2 1 | 3 1 | 3 | | -0.961736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 ******************************************************************************* -------------------------- 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 0.1775804339 4.8322094142 2 0.2835902784 7.7168840227 3 0.4478597766 12.1868844525 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.823324471262098 @@ 3 2 -7.717314626769561 @@ 3 3 -7.553045128558055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 3 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 3 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8511 % Double Excitation Contribution : 8.1489 % ||T1||/||T2|| : 3.3573 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 | | -0.955629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191678 Printed all double excitations greater than 0.057092 ******************************************************************************* -------------------------- 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 0.1609569057 4.3798602023 2 0.2722234757 7.4075775882 3 0.4048452432 11.0163994593 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.839947999430217 @@ 3 2 -7.728681429432030 @@ 3 3 -7.596059661893969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 3 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 3 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.0000 % / 1.7919 % ||T1||/||T2|| : 7.4031 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 | | -0.225918 | | 3 1 | 3 1 | 3 | | -0.961736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 ******************************************************************************* -------------------------- 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 0.4319452796 11.7538289620 2 0.6026908079 16.4000511322 3 0.7008794763 19.0719007151 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.568959625491662 @@ 4 2 -7.398214097281200 @@ 4 3 -7.300025428808196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3985 % Double Excitation Contribution : 10.6015 % ||T1||/||T2|| : 2.9039 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 | | 0.945508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.945508 Printed all double excitations greater than 0.065120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0916 % Double Excitation Contribution : 98.9084 % ||T1||/||T2|| : 0.1051 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 | | -0.104479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.104479 Printed all double excitations greater than 0.198905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0719 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 | 0.632105 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 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 0.4328211528 11.7776626835 2 0.5853416703 15.9279570850 3 0.7058482463 19.2071078244 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.568083752314487 @@ 4 2 -7.415563234817789 @@ 4 3 -7.295056658818197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9670 % Double Excitation Contribution (+/-): 0.0000 % / 2.0330 % ||T1||/||T2|| : 6.9418 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 | | 0.989783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9280 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 | -0.526623 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 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 : 19.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1993 % Double Excitation Contribution (+/-): 0.0000 % / 99.8007 % ||T1||/||T2|| : 0.0447 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 | | -0.044642 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.044642 Printed all double excitations greater than 0.199801 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 : -8.0009049051318204 Iter. 1: Coupled cluster CC3 energy : -8.0009049093412230 CC3 energy converged to within 0.10D-07 is -8.000904909341 Final 2-norm of the CC vector function: 1.01780450D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9689485438 Total RSTAR energy: -8.0009049051 Total CC3 energy: -8.0009049093 +--------------------------------------------+ ! 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= 0.282509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1399621427 3.8085636398 2 0.2455615911 6.6820708014 3 0.2825088992 7.6874581987 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.860942766642622 @@ 1 2 -7.755343318286622 @@ 1 3 -7.718396010148277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 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 | | 0.904952 | | 1 1 | 3 1 | 3 | | -0.269065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9546 % Double Excitation Contribution : 7.0454 % ||T1||/||T2|| : 3.6323 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 | | 0.942963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9457 % Double Excitation Contribution : 8.0543 % ||T1||/||T2|| : 3.3787 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 | | 0.291191 | | 1 1 | 3 1 | 3 | | 0.901076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191777 Printed all double excitations greater than 0.056760 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= 0.282509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139962 3.808564 2 0.245562 6.682071 3 0.282509 7.687458 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 -7.718396010148277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 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 | | 0.904952 | | 1 1 | 3 1 | 3 | | -0.269065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9546 % Double Excitation Contribution : 7.0454 % ||T1||/||T2|| : 3.6323 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 | | 0.942963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9457 % Double Excitation Contribution : 8.0543 % ||T1||/||T2|| : 3.3787 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 | | 0.291191 | | 1 1 | 3 1 | 3 | | 0.901076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.111313 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.154894 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.127917 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.122026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191777 Printed all double excitations greater than 0.056760 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= 0.245562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139962 3.808564 2 0.245562 6.682071 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 -7.755343318286622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 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 | | 0.904952 | | 1 1 | 3 1 | 3 | | -0.269065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9546 % Double Excitation Contribution : 7.0454 % ||T1||/||T2|| : 3.6323 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 | | 0.942963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088705 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165944 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.102253 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.071522 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.110472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053086 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139962 3.808564 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 -7.860942766642622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3534 % Double Excitation Contribution : 8.6466 % ||T1||/||T2|| : 3.2504 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 | | 0.904952 | | 1 1 | 3 1 | 3 | | -0.269065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111538 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.171028 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.130839 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.117902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191158 Printed all double excitations greater than 0.058810 -------------------------- 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= 0.282088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1269496091 3.4544745874 2 0.2201506300 5.9906033766 3 0.2820883570 7.6760146635 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.873955300282498 @@ 1 2 -7.780754279355109 @@ 1 3 -7.718816552341544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7781 % Double Excitation Contribution (+/-): 0.0000 % / 1.2219 % ||T1||/||T2|| : 8.9912 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 | | 0.899349 | | 1 1 | 2 1 | 2 | | -0.305033 | | 1 1 | 3 1 | 3 | | -0.242477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5513 % Double Excitation Contribution (+/-): 0.0000 % / 1.4487 % ||T1||/||T2|| : 8.2479 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 | | 0.251775 | | 1 1 | 2 1 | 2 | | 0.921300 | | 1 1 | 3 1 | 3 | | -0.216741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8488 % Double Excitation Contribution (+/-): 0.0000 % / 2.1512 % ||T1||/||T2|| : 6.7444 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 | | 0.302693 | | 1 1 | 3 1 | 3 | | 0.929344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029334 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= 0.282088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126950 3.454475 2 0.220151 5.990603 3 0.282088 7.676015 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 -7.718816552341544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7781 % Double Excitation Contribution (+/-): 0.0000 % / 1.2219 % ||T1||/||T2|| : 8.9912 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 | | 0.899349 | | 1 1 | 2 1 | 2 | | -0.305033 | | 1 1 | 3 1 | 3 | | -0.242477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5513 % Double Excitation Contribution (+/-): 0.0000 % / 1.4487 % ||T1||/||T2|| : 8.2479 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 | | 0.251775 | | 1 1 | 2 1 | 2 | | 0.921300 | | 1 1 | 3 1 | 3 | | -0.216741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8488 % Double Excitation Contribution (+/-): 0.0000 % / 2.1512 % ||T1||/||T2|| : 6.7444 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 | | 0.302693 | | 1 1 | 3 1 | 3 | | 0.929344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038470 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057609 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.077860 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.064531 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029737 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.062130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029334 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= 0.220151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126950 3.454475 2 0.220151 5.990603 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 -7.780754279355109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7781 % Double Excitation Contribution (+/-): 0.0000 % / 1.2219 % ||T1||/||T2|| : 8.9912 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 | | 0.899349 | | 1 1 | 2 1 | 2 | | -0.305033 | | 1 1 | 3 1 | 3 | | -0.242477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5513 % Double Excitation Contribution (+/-): 0.0000 % / 1.4487 % ||T1||/||T2|| : 8.2479 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 | | 0.251775 | | 1 1 | 2 1 | 2 | | 0.921300 | | 1 1 | 3 1 | 3 | | -0.216741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076244 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045156 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031799 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.051535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024072 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126950 3.454475 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 -7.873955300282498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7781 % Double Excitation Contribution (+/-): 0.0000 % / 1.2219 % ||T1||/||T2|| : 8.9912 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 | | 0.899349 | | 1 1 | 2 1 | 2 | | -0.305033 | | 1 1 | 3 1 | 3 | | -0.242477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057951 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.054357 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028094 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 ******************************************************************************* -------------------------- 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= 0.447860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1775804370 4.8322094991 2 0.2835902816 7.7168841111 3 0.4478597795 12.1868845324 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.823324472349796 @@ 2 2 -7.717314627729827 @@ 2 3 -7.553045129833136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 2 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 2 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8511 % Double Excitation Contribution : 8.1489 % ||T1||/||T2|| : 3.3573 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 | | -0.955629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191678 Printed all double excitations greater than 0.057092 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= 0.447860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177580 4.832209 2 0.283590 7.716884 3 0.447860 12.186885 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 -7.553045129833135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 2 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 2 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8511 % Double Excitation Contribution : 8.1489 % ||T1||/||T2|| : 3.3573 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 | | -0.955629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191678 Printed all double excitations greater than 0.057092 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= 0.283590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177580 4.832209 2 0.283590 7.716884 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 -7.717314627729827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 2 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 2 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177580 4.832209 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 -7.823324472349796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 2 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 ******************************************************************************* -------------------------- 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= 0.404845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609569094 4.3798603039 2 0.2722234794 7.4075776885 3 0.4048452478 11.0163995829 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.839947999906553 @@ 2 2 -7.728681429956637 @@ 2 3 -7.596059661560775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 2 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 2 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.0000 % / 1.7919 % ||T1||/||T2|| : 7.4031 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 | | -0.225918 | | 2 1 | 3 1 | 3 | | -0.961736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 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= 0.404845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160957 4.379860 2 0.272223 7.407578 3 0.404845 11.016400 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 -7.596059661560775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 2 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 2 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.0000 % / 1.7919 % ||T1||/||T2|| : 7.4031 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 | | -0.225918 | | 2 1 | 3 1 | 3 | | -0.961736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 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= 0.272223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160957 4.379860 2 0.272223 7.407578 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 -7.728681429956637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 2 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 2 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160957 4.379860 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 -7.839947999906553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 2 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 ******************************************************************************* -------------------------- 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= 0.447860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1775804370 4.8322094991 2 0.2835902816 7.7168841111 3 0.4478597795 12.1868845324 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.823324472349796 @@ 3 2 -7.717314627729827 @@ 3 3 -7.553045129833137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 3 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 3 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8511 % Double Excitation Contribution : 8.1489 % ||T1||/||T2|| : 3.3573 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 | | -0.955629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191678 Printed all double excitations greater than 0.057092 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= 0.447860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177580 4.832209 2 0.283590 7.716884 3 0.447860 12.186885 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 -7.553045129833136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 3 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 3 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8511 % Double Excitation Contribution : 8.1489 % ||T1||/||T2|| : 3.3573 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 | | -0.955629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.101022 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.158948 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.131582 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.072793 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.137002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.191678 Printed all double excitations greater than 0.057092 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= 0.283590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177580 4.832209 2 0.283590 7.716884 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 -7.717314627729827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 3 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution : 8.4876 % ||T1||/||T2|| : 3.2836 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 | | 0.376778 | | 3 1 | 2 1 | 2 | | 0.878314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.115756 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140089 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.137483 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.122801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177580 4.832209 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 -7.823324472349796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7878 % Double Excitation Contribution : 9.2122 % ||T1||/||T2|| : 3.1393 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 | | 0.876959 | | 3 1 | 2 1 | 2 | | -0.368364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115593 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159430 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123926 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063068 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.119545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065921 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 ******************************************************************************* -------------------------- 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= 0.404845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609569094 4.3798603039 2 0.2722234794 7.4075776885 3 0.4048452478 11.0163995829 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.839947999906553 @@ 3 2 -7.728681429956638 @@ 3 3 -7.596059661560775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 3 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 3 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.0000 % / 1.7919 % ||T1||/||T2|| : 7.4031 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 | | -0.225918 | | 3 1 | 3 1 | 3 | | -0.961736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 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= 0.404845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160957 4.379860 2 0.272223 7.407578 3 0.404845 11.016400 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 -7.596059661560775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 3 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 3 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2081 % Double Excitation Contribution (+/-): 0.0000 % / 1.7919 % ||T1||/||T2|| : 7.4031 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 | | -0.225918 | | 3 1 | 3 1 | 3 | | -0.961736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030128 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028262 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027390 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.058891 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.069936 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.053507 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 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= 0.272223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160957 4.379860 2 0.272223 7.407578 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 -7.728681429956638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 3 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.0000 % / 1.9600 % ||T1||/||T2|| : 7.0725 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 | | 0.500629 | | 3 1 | 2 1 | 2 | | 0.835902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032393 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035292 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036165 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.048097 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.067378 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.050254 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160957 4.379860 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 -7.839947999906553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3597 % Double Excitation Contribution (+/-): 0.0000 % / 1.6403 % ||T1||/||T2|| : 7.7436 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 | | 0.846517 | | 3 1 | 2 1 | 2 | | -0.482620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046803 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067887 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.050876 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027856 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.052598 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030370 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026687 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025615 ******************************************************************************* -------------------------- 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= 0.700879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4319452828 11.7538290483 2 0.6026908121 16.4000512467 3 0.7008794805 19.0719008297 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.568959626526658 @@ 4 2 -7.398214097283813 @@ 4 3 -7.300025428808204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3985 % Double Excitation Contribution : 10.6015 % ||T1||/||T2|| : 2.9039 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 | | 0.945508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.945508 Printed all double excitations greater than 0.065120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0916 % Double Excitation Contribution : 98.9084 % ||T1||/||T2|| : 0.1051 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 | | -0.104479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.020896 Printed all double excitations greater than 0.198905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0719 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 | 0.632105 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 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= 0.700879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431945 11.753829 2 0.602691 16.400051 3 0.700879 19.071901 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 -7.300025428808203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3985 % Double Excitation Contribution : 10.6015 % ||T1||/||T2|| : 2.9039 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 | | 0.945508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.945508 Printed all double excitations greater than 0.065120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0916 % Double Excitation Contribution : 98.9084 % ||T1||/||T2|| : 0.1051 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 | | -0.104479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.104479 Printed all double excitations greater than 0.198905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0719 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 | 0.632105 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303028 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632104 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.303028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 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= 0.602691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431945 11.753829 2 0.602691 16.400051 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 -7.398214097283814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3985 % Double Excitation Contribution : 10.6015 % ||T1||/||T2|| : 2.9039 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 | | 0.945508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.945508 Printed all double excitations greater than 0.065120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0916 % Double Excitation Contribution : 98.9084 % ||T1||/||T2|| : 0.1051 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 | | -0.104479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.538677 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.446112 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.248360 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.446112 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.259079 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.248360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.104479 Printed all double excitations greater than 0.198905 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431945 11.753829 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 -7.568959626526658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3985 % Double Excitation Contribution : 10.6015 % ||T1||/||T2|| : 2.9039 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 | | 0.945508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066161 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.066161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.077193 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.112667 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.153988 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.128996 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.123369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.945508 Printed all double excitations greater than 0.065120 ******************************************************************************* -------------------------- 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= 0.705848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4328211569 11.7776627934 2 0.5853416745 15.9279571996 3 0.7058482505 19.2071079391 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.568083752486997 @@ 4 2 -7.415563234817794 @@ 4 3 -7.295056658811243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9670 % Double Excitation Contribution (+/-): 0.0000 % / 2.0330 % ||T1||/||T2|| : 6.9418 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 | | 0.989783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.989783 Printed all double excitations greater than 0.028517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9280 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 | -0.526623 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 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 : 19.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1993 % Double Excitation Contribution (+/-): 0.0000 % / 99.8007 % ||T1||/||T2|| : 0.0447 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 | | -0.044642 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.008928 Printed all double excitations greater than 0.199801 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= 0.705848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432821 11.777663 2 0.585342 15.927957 3 0.705848 19.207108 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 -7.295056658811243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9670 % Double Excitation Contribution (+/-): 0.0000 % / 2.0330 % ||T1||/||T2|| : 6.9418 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 | | 0.989783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.989783 Printed all double excitations greater than 0.028517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9280 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 | -0.526623 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 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 : 19.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1993 % Double Excitation Contribution (+/-): 0.0000 % / 99.8007 % ||T1||/||T2|| : 0.0447 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 | | -0.044642 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.630460 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.299703 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.630472 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.299683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.008928 Printed all double excitations greater than 0.199801 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= 0.585342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432821 11.777663 2 0.585342 15.927957 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 -7.415563234817794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9670 % Double Excitation Contribution (+/-): 0.0000 % / 2.0330 % ||T1||/||T2|| : 6.9418 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 | | 0.989783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.989783 Printed all double excitations greater than 0.028517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9280 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 | -0.526623 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.449879 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.264425 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.449888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.301241 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.264412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 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= 0.432821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432821 11.777663 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 -7.568083752486997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9670 % Double Excitation Contribution (+/-): 0.0000 % / 2.0330 % ||T1||/||T2|| : 6.9418 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 | | 0.989783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059888 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081190 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.066845 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028869 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.064758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.989783 Printed all double excitations greater than 0.028517 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9689485438 Total MP2 energy: -7.9923036722 Total CC2 energy: -7.9923930719 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1490561 | 4.05602 | 32714.035 | 96.34 | | ^1A1 | 2 | 0.2548889 | 6.93588 | 55941.649 | 97.23 | | ^1A1 | 3 | 0.2891698 | 7.86871 | 63465.438 | 96.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1298043 | 3.53215 | 28488.748 | 99.51 | | ^3A1 | 2 | 0.2235076 | 6.08195 | 49054.253 | 99.40 | | ^3A1 | 3 | 0.2893690 | 7.87413 | 63509.165 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1866724 | 5.07961 | 40969.851 | 95.62 | | ^1B1 | 2 | 0.2918115 | 7.94060 | 64045.230 | 96.18 | | ^1B1 | 3 | 0.4575595 | 12.45083 | 100422.710 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1660660 | 4.51889 | 36447.284 | 99.46 | | ^3B1 | 2 | 0.2783763 | 7.57500 | 61096.539 | 99.18 | | ^3B1 | 3 | 0.4111437 | 11.18779 | 90235.606 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1866724 | 5.07961 | 40969.851 | 95.62 | | ^1B2 | 2 | 0.2918115 | 7.94060 | 64045.230 | 96.18 | | ^1B2 | 3 | 0.4575595 | 12.45083 | 100422.710 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1660660 | 4.51889 | 36447.284 | 99.46 | | ^3B2 | 2 | 0.2783763 | 7.57500 | 61096.539 | 99.18 | | ^3B2 | 3 | 0.4111437 | 11.18779 | 90235.606 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4442274 | 12.08804 | 97496.644 | 95.47 | | ^1A2 | 2 | 0.7190002 | 19.56499 | 157802.313 | 0.21 | | ^1A2 | 3 | 0.8569252 | 23.31812 | 188073.338 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4422723 | 12.03484 | 97067.552 | 99.40 | | ^3A2 | 2 | 0.7183615 | 19.54761 | 157662.126 | 0.00 | | ^3A2 | 3 | 0.8569255 | 23.31813 | 188073.398 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8433369611 2 ^1A1 -7.7375041618 3 ^1A1 -7.7032232553 1 ^3A1 -7.8625887839 2 ^3A1 -7.7688854466 3 ^3A1 -7.7030240240 1 ^1B1 -7.8057206955 2 ^1B1 -7.7005815278 3 ^1B1 -7.5348335359 1 ^3B1 -7.8263270261 2 ^3B1 -7.7140167547 3 ^3B1 -7.5812493947 1 ^1B2 -7.8057206955 2 ^1B2 -7.7005815278 3 ^1B2 -7.5348335359 1 ^3B2 -7.8263270261 2 ^3B2 -7.7140167547 3 ^3B2 -7.5812493947 1 ^1A2 -7.5481656725 2 ^1A2 -7.2733928233 3 ^1A2 -7.1354678823 1 ^3A2 -7.5501207579 2 ^3A2 -7.2740315640 3 ^3A2 -7.1354676126 Total SCF energy: -7.9689485438 Total RSTAR energy: -7.9923930719 Total CCSD energy: -8.0009049051 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1399621 | 3.80856 | 30718.138 | 91.35 | | ^1A1 | 2 | 0.2455616 | 6.68207 | 53894.539 | 92.95 | | ^1A1 | 3 | 0.2825089 | 7.68746 | 62003.535 | 91.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1269496 | 3.45447 | 27862.218 | 98.78 | | ^3A1 | 2 | 0.2201506 | 5.99060 | 48317.476 | 98.55 | | ^3A1 | 3 | 0.2820884 | 7.67601 | 61911.237 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1775804 | 4.83221 | 38974.400 | 90.79 | | ^1B1 | 2 | 0.2835903 | 7.71688 | 62240.871 | 91.51 | | ^1B1 | 3 | 0.4478598 | 12.18688 | 98293.858 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1609569 | 4.37986 | 35325.957 | 98.36 | | ^3B1 | 2 | 0.2722235 | 7.40758 | 59746.146 | 98.04 | | ^3B1 | 3 | 0.4048452 | 11.01640 | 88853.260 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1775804 | 4.83221 | 38974.400 | 90.79 | | ^1B2 | 2 | 0.2835903 | 7.71688 | 62240.871 | 91.51 | | ^1B2 | 3 | 0.4478598 | 12.18688 | 98293.858 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1609569 | 4.37986 | 35325.957 | 98.36 | | ^3B2 | 2 | 0.2722235 | 7.40758 | 59746.146 | 98.04 | | ^3B2 | 3 | 0.4048452 | 11.01640 | 88853.260 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4319453 | 11.75383 | 94801.030 | 89.40 | | ^1A2 | 2 | 0.6026908 | 16.40005 | 132275.342 | 1.09 | | ^1A2 | 3 | 0.7008795 | 19.07190 | 153825.263 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4328212 | 11.77766 | 94993.262 | 97.97 | | ^3A2 | 2 | 0.5853417 | 15.92796 | 128467.646 | 0.00 | | ^3A2 | 3 | 0.7058482 | 19.20711 | 154915.782 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8609427699 2 ^1A1 -7.7553433146 3 ^1A1 -7.7183960094 1 ^3A1 -7.8739552963 2 ^3A1 -7.7807542819 3 ^3A1 -7.7188165520 1 ^1B1 -7.8233244713 2 ^1B1 -7.7173146268 3 ^1B1 -7.5530451286 1 ^3B1 -7.8399479994 2 ^3B1 -7.7286814294 3 ^3B1 -7.5960596619 1 ^1B2 -7.8233244713 2 ^1B2 -7.7173146268 3 ^1B2 -7.5530451286 1 ^3B2 -7.8399479994 2 ^3B2 -7.7286814294 3 ^3B2 -7.5960596619 1 ^1A2 -7.5689596255 2 ^1A2 -7.3982140973 3 ^1A2 -7.3000254288 1 ^3A2 -7.5680837523 2 ^3A2 -7.4155632348 3 ^3A2 -7.2950566588 Total SCF energy: -7.9689485438 Total RSTAR energy: -8.0009049051 Total CC3 energy: -8.0009049093 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1399621 | 3.80856 | 30718.139 | 91.35 | | ^1A1 | 2 | 0.2455616 | 6.68207 | 53894.539 | 92.95 | | ^1A1 | 3 | 0.2825089 | 7.68746 | 62003.536 | 91.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1269496 | 3.45447 | 27862.218 | 98.78 | | ^3A1 | 2 | 0.2201506 | 5.99060 | 48317.478 | 98.55 | | ^3A1 | 3 | 0.2820884 | 7.67601 | 61911.238 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1775804 | 4.83221 | 38974.401 | 90.79 | | ^1B1 | 2 | 0.2835903 | 7.71688 | 62240.872 | 91.51 | | ^1B1 | 3 | 0.4478598 | 12.18688 | 98293.859 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1609569 | 4.37986 | 35325.958 | 98.36 | | ^3B1 | 2 | 0.2722235 | 7.40758 | 59746.147 | 98.04 | | ^3B1 | 3 | 0.4048452 | 11.01640 | 88853.261 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1775804 | 4.83221 | 38974.401 | 90.79 | | ^1B2 | 2 | 0.2835903 | 7.71688 | 62240.872 | 91.51 | | ^1B2 | 3 | 0.4478598 | 12.18688 | 98293.859 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1609569 | 4.37986 | 35325.958 | 98.36 | | ^3B2 | 2 | 0.2722235 | 7.40758 | 59746.147 | 98.04 | | ^3B2 | 3 | 0.4048452 | 11.01640 | 88853.261 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4319453 | 11.75383 | 94801.031 | 89.40 | | ^1A2 | 2 | 0.6026908 | 16.40005 | 132275.343 | 1.09 | | ^1A2 | 3 | 0.7008795 | 19.07190 | 153825.264 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4328212 | 11.77766 | 94993.263 | 97.97 | | ^3A2 | 2 | 0.5853417 | 15.92796 | 128467.647 | 0.00 | | ^3A2 | 3 | 0.7058483 | 19.20711 | 154915.783 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8609427666 2 ^1A1 -7.7553433183 3 ^1A1 -7.7183960101 1 ^3A1 -7.8739553003 2 ^3A1 -7.7807542794 3 ^3A1 -7.7188165523 1 ^1B1 -7.8233244723 2 ^1B1 -7.7173146277 3 ^1B1 -7.5530451298 1 ^3B1 -7.8399479999 2 ^3B1 -7.7286814300 3 ^3B1 -7.5960596616 1 ^1B2 -7.8233244723 2 ^1B2 -7.7173146277 3 ^1B2 -7.5530451298 1 ^3B2 -7.8399479999 2 ^3B2 -7.7286814300 3 ^3B2 -7.5960596616 1 ^1A2 -7.5689596265 2 ^1A2 -7.3982140973 3 ^1A2 -7.3000254288 1 ^3A2 -7.5680837525 2 ^3A2 -7.4155632348 3 ^3A2 -7.2950566588 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 117.428 17.864 Date and time (Linux) : Wed Oct 9 17:21:56 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 58 seconds Total wall time used in DALTON: 17.90 seconds Date and time (Linux) : Wed Oct 9 17:21:56 2019 Host name : nazare020.cluster