************************************************************************ *************** 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 17:20:07 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.27632876 Isotope 1 1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.194376 0.000000 1.000000 0.000000 IC 1.194376 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 423132.39 MHz ( 14.114177 cm-1) @ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557 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: 0.03 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 -2.503074 -0.571649 -0.163485 -0.065792 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 17:20:07 2019 Host name : nazare070.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 -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 -7.91373990808 4.71D-01 -7.91D+00 2 0 0 0 Virial theorem: -V/T = 1.939002 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.93778811865 1.28D-01 -2.40D-02 2 0 0 0 Virial theorem: -V/T = 1.961656 @ MULPOP Li 0.07; H -0.07; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.94022515803 2.50D-02 -2.44D-03 2 0 0 0 Virial theorem: -V/T = 1.966950 @ MULPOP Li -0.09; H 0.09; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.94045311962 5.46D-03 -2.28D-04 2 0 0 0 Virial theorem: -V/T = 1.967547 @ MULPOP Li -0.11; H 0.11; ----------------------------------------------------------------------------- @ 5 -7.94046980521 1.30D-03 -1.67D-05 2 0 0 0 Virial theorem: -V/T = 1.967633 @ MULPOP Li -0.11; H 0.11; ----------------------------------------------------------------------------- @ 6 -7.94047086722 1.26D-04 -1.06D-06 2 0 0 0 Virial theorem: -V/T = 1.967671 @ MULPOP Li -0.11; H 0.11; ----------------------------------------------------------------------------- @ 7 -7.94047087435 1.48D-05 -7.13D-09 2 0 0 0 Virial theorem: -V/T = 1.967676 @ MULPOP Li -0.11; H 0.11; ----------------------------------------------------------------------------- @ 8 -7.94047087442 1.64D-06 -7.34D-11 2 0 0 0 Virial theorem: -V/T = 1.967676 @ MULPOP Li -0.11; H 0.11; ----------------------------------------------------------------------------- @ 9 -7.94047087442 2.90D-07 -8.85D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.940470874423 2.90D-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 -2.43102189 -0.32009570 0.00736134 0.09588609 0.15009640 0.32521524 0.37535724 0.69361152 0.93670654 1.16786182 2.15347016 2 B1 0.04568223 0.18473998 0.36878343 1.81636061 3 B2 0.04568223 0.18473998 0.36878343 1.81636061 4 A2 0.37535724 E(LUMO) : 0.00736134 au (symmetry 1) - E(HOMO) : -0.32009570 au (symmetry 1) ------------------------------------------ gap : 0.32745704 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.940470874423 @ Nuclear repulsion: 1.363636363636 @ Electronic energy: -9.304107238060 @ Final gradient norm: 0.000000289709 Date and time (Linux) : Wed Oct 9 17:20:07 2019 Host name : nazare070.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 0.9906 -0.0303 -0.0712 0.0255 0.1627 -0.1237 -0.0000 2 Li :s -0.0151 0.4435 0.0170 0.0646 0.7501 -0.3540 -0.0000 3 Li :s -0.0011 0.0515 0.8727 -0.7802 -1.4773 0.3654 -0.0000 4 Li :pz -0.0191 0.3973 -0.1176 0.3955 -1.0159 -0.3629 0.0000 5 Li :pz 0.0041 -0.0379 -0.5118 -1.0591 0.4104 0.2051 -0.0000 6 Li :dxx 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 -0.5000 7 Li :dyy 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 0.5000 8 Li :dzz -0.0039 0.0364 0.0268 0.0258 0.1002 0.4609 0.0000 9 H :s 0.0196 0.7630 -0.1308 0.1615 0.0225 0.1708 0.0000 10 H :s 0.0117 -0.3207 -0.1369 0.2768 0.5504 -0.0619 -0.0000 11 H :pz -0.0010 -0.0255 0.0124 -0.0094 -0.0498 -0.0101 -0.0000 Orbital 8 9 10 11 1 Li :s -0.5592 0.0523 -2.7446 2.8668 2 Li :s -2.7533 -0.8234 -6.8023 6.7249 3 Li :s -0.5360 -0.0964 0.6934 -0.4873 4 Li :pz 0.4811 0.3171 -3.7258 3.1500 5 Li :pz -0.1853 0.2657 0.4049 -0.3781 6 Li :dxx 0.8114 0.5058 1.0082 -1.0093 7 Li :dyy 0.8114 0.5058 1.0082 -1.0093 8 Li :dzz 1.0867 0.4953 -0.4585 -0.0693 9 H :s -0.8455 2.2540 0.8522 -0.1164 10 H :s 0.4667 -3.3317 5.1208 -4.9263 11 H :pz -0.0073 -0.1539 0.2738 1.1806 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0559 -1.2733 0.1365 -0.3331 2 Li :px 0.9620 0.8491 -0.0414 0.1277 3 Li :dxz -0.0513 0.1017 0.9999 -0.3453 4 H :px 0.0110 -0.0060 -0.0187 1.0964 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0559 -1.2733 0.1365 -0.3331 2 Li :py 0.9620 0.8491 -0.0414 0.1277 3 Li :dyz -0.0513 0.1017 0.9999 -0.3453 4 H :py 0.0110 -0.0060 -0.0187 1.0964 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 17:20:07 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.9676523245268260 Iter. 1: Coupled cluster CC2 energy : -7.9676510011106165 Iter. 2: Coupled cluster CC2 energy : -7.9677436927881073 Iter. 3: Coupled cluster CC2 energy : -7.9677499560789560 Iter. 4: Coupled cluster CC2 energy : -7.9677473568178057 Iter. 5: Coupled cluster CC2 energy : -7.9677477140332735 Iter. 6: Coupled cluster CC2 energy : -7.9677477461602475 Iter. 7: Coupled cluster CC2 energy : -7.9677477318848133 Iter. 8: Coupled cluster CC2 energy : -7.9677477313283314 CC2 energy converged to within 0.10D-07 is -7.967747731328 Final 2-norm of the CC vector function: 2.67776377D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9404708744 Total MP2 energy: -7.9676523245 Total CC2 energy: -7.9677477313 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1508471801 4.1047605737 2 0.2563577105 6.9758481564 3 0.2889912044 7.8638506970 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.816900551265926 @@ 1 2 -7.711390020799330 @@ 1 3 -7.678756526898320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5036 % Double Excitation Contribution : 3.4964 % ||T1||/||T2|| : 5.2537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.925218 | | 1 1 | 3 2 | 12 | | 0.294992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.082673 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.110524 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077622 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.042729 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.056996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1200 % Double Excitation Contribution : 2.8800 % ||T1||/||T2|| : 5.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.968410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050010 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.116485 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.054028 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.051098 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.056293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1482 % Double Excitation Contribution : 3.8518 % ||T1||/||T2|| : 4.9962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.308434 | | 1 1 | 3 2 | 12 | | 0.919829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.042359 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.089969 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.105298 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.079806 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.041557 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.063145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039252 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1319533011 3.5906319740 2 0.2259866474 6.1494094894 3 0.2889520334 7.8627847981 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.835794430230113 @@ 1 2 -7.741761083904671 @@ 1 3 -7.678795697965023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5058 % Double Excitation Contribution (+/-): 0.0027 % / 0.4915 % ||T1||/||T2|| : 14.1896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.884359 | | 1 1 | 2 2 | 11 | | -0.341160 | | 1 1 | 3 2 | 12 | | 0.257721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037091 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.035788 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.021108 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.029381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.0016 % / 0.6216 % ||T1||/||T2|| : 12.6272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.302837 | | 1 1 | 2 2 | 11 | | 0.907279 | | 1 1 | 3 2 | 12 | | 0.225282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053118 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017114 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026040 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.028267 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.031439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0858 % Double Excitation Contribution (+/-): 0.0026 % / 0.9116 % ||T1||/||T2|| : 10.4108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.323246 | | 1 1 | 3 2 | 12 | | 0.929975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036363 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.035767 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.050299 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.039587 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.023609 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.030253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019123 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897392062 5.1630664395 2 0.2944828084 8.0132848415 3 0.4607632134 12.5380048298 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.778008525132041 @@ 2 2 -7.673264922969310 @@ 2 3 -7.506984517923350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7295 % Double Excitation Contribution : 4.2705 % ||T1||/||T2|| : 4.7346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.900795 | | 2 1 | 2 2 | 6 | | -0.379027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.089740 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.115169 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083067 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.051871 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.061556 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2990 % Double Excitation Contribution : 3.7010 % ||T1||/||T2|| : 5.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.378259 | | 2 1 | 2 2 | 6 | | 0.904935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.039278 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070052 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.073999 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.083957 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.087442 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.062685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0484 % Double Excitation Contribution : 2.9516 % ||T1||/||T2|| : 5.7341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.983881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.038930 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.038192 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.054276 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084058 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.069463 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.057627 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.068615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034360 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671537785 4.5484856882 2 0.2794578891 7.6044359906 3 0.4153617608 11.3025684580 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.800593952854320 @@ 2 2 -7.688289842236284 @@ 2 3 -7.552385970574453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4754 % Double Excitation Contribution (+/-): 0.0018 % / 0.5228 % ||T1||/||T2|| : 13.7704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.826915 | | 2 1 | 2 2 | 6 | | -0.521768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026645 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040929 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027902 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021132 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.0017 % / 0.8208 % ||T1||/||T2|| : 10.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.544544 | | 2 1 | 2 2 | 6 | | 0.813621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028149 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041117 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026228 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.020226 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021772 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028175 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039175 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026374 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.022885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.0021 % / 0.5815 % ||T1||/||T2|| : 13.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.251173 | | 2 1 | 3 2 | 7 | | 0.961567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019453 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018121 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032275 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038242 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030646 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.016660 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.024724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015278 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897392062 5.1630664395 2 0.2944828084 8.0132848415 3 0.4607632134 12.5380048298 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.778008525132039 @@ 3 2 -7.673264922969307 @@ 3 3 -7.506984517923348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7295 % Double Excitation Contribution : 4.2705 % ||T1||/||T2|| : 4.7346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.900795 | | 3 1 | 2 2 | 6 | | -0.379027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.089740 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.115169 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083067 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.051871 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.061556 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2990 % Double Excitation Contribution : 3.7010 % ||T1||/||T2|| : 5.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.378259 | | 3 1 | 2 2 | 6 | | 0.904935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.039278 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070052 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.073999 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.083957 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.087442 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.062685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0484 % Double Excitation Contribution : 2.9516 % ||T1||/||T2|| : 5.7341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.983881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.038930 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.038192 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.054276 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084058 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.069463 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.057627 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.068615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034360 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671537785 4.5484856882 2 0.2794578891 7.6044359906 3 0.4153617608 11.3025684580 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.800593952854319 @@ 3 2 -7.688289842236283 @@ 3 3 -7.552385970574454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4754 % Double Excitation Contribution (+/-): 0.0018 % / 0.5228 % ||T1||/||T2|| : 13.7704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.826915 | | 3 1 | 2 2 | 6 | | -0.521768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026645 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040929 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027902 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021132 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.0017 % / 0.8208 % ||T1||/||T2|| : 10.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.544544 | | 3 1 | 2 2 | 6 | | 0.813621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028149 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041117 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026228 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.020226 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021772 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028175 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039175 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026374 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.022885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.0021 % / 0.5815 % ||T1||/||T2|| : 13.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.251173 | | 3 1 | 3 2 | 7 | | 0.961567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019453 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018121 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032275 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038242 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030646 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.016660 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.024724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015278 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4467593764 12.1569410399 2 0.7321440550 19.9226531778 3 0.8706136063 23.6906013382 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.520988354953131 @@ 4 2 -7.235603676321459 @@ 4 3 -7.097134125075675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5924 % Double Excitation Contribution : 4.4076 % ||T1||/||T2|| : 4.6570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.977712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.046529 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043273 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043273 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.055960 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.080401 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.095836 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095276 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.047067 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.062677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1879 % Double Excitation Contribution : 99.8121 % ||T1||/||T2|| : 0.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.043352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008670 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6906 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 2 2 | 6 5 | 38 | -0.707105 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707109 | +=============================================================================+ 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: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4442585770 12.0888908283 2 0.7315558604 19.9066475891 3 0.8706145436 23.6906268440 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.523489154290603 @@ 4 2 -7.236191870900702 @@ 4 3 -7.097133187754907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4168 % Double Excitation Contribution (+/-): 0.0018 % / 0.5814 % ||T1||/||T2|| : 13.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.031553 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.043134 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.035419 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.021060 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.030900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9066 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 2 2 | 5 5 | (-) 37 | 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 : 23.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0009 % Double Excitation Contribution (+/-): 0.0000 % / 99.9991 % ||T1||/||T2|| : 0.0030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.003018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999995 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000604 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9677477313283314 Iter. 1: Coupled cluster CCSD energy : -7.9741064444287009 Iter. 2: Coupled cluster CCSD energy : -7.9766993023683446 Iter. 3: Coupled cluster CCSD energy : -7.9767929016986043 Iter. 4: Coupled cluster CCSD energy : -7.9768391623280381 Iter. 5: Coupled cluster CCSD energy : -7.9768357077964254 Iter. 6: Coupled cluster CCSD energy : -7.9768350082808137 Iter. 7: Coupled cluster CCSD energy : -7.9768368548211761 Iter. 8: Coupled cluster CCSD energy : -7.9768372113160018 Iter. 9: Coupled cluster CCSD energy : -7.9768371445306245 Iter. 10: Coupled cluster CCSD energy : -7.9768371093555430 Iter. 11: Coupled cluster CCSD energy : -7.9768371076384605 CCSD energy converged to within 0.10D-07 is -7.976837107638 Final 2-norm of the CC vector function: 3.15313908D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9404708744 Total RSTAR energy: -7.9677477313 Total CCSD energy: -7.9768371076 +--------------------------------------------+ ! 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: 264 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 0.1422565723 3.8709982458 2 0.2470680792 6.7230644304 3 0.2827519758 7.6940726500 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.834580535317637 @@ 1 2 -7.729769028392937 @@ 1 3 -7.694085131824419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6977 % Double Excitation Contribution : 8.3023 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.898612 | | 1 1 | 3 2 | 12 | | 0.291314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104931 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164054 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124200 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071742 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8620 % Double Excitation Contribution : 7.1380 % ||T1||/||T2|| : 3.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085647 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162218 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098919 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092803 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2038 % Double Excitation Contribution : 7.7962 % ||T1||/||T2|| : 3.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.313086 | | 1 1 | 3 2 | 12 | | 0.894642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103078 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.148058 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.120935 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.074708 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.114192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192046 Printed all double excitations greater than 0.055843 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.1294215389 3.5217392209 2 0.2224575889 6.0533789226 3 0.2821771875 7.6784318647 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847415568706581 @@ 1 2 -7.754379518716360 @@ 1 3 -7.694659920124778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7971 % Double Excitation Contribution (+/-): 0.0032 % / 1.1997 % ||T1||/||T2|| : 9.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.891585 | | 1 1 | 2 2 | 11 | | -0.310591 | | 1 1 | 3 2 | 12 | | 0.267043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055196 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051554 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.036943 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5209 % Double Excitation Contribution (+/-): 0.0015 % / 1.4776 % ||T1||/||T2|| : 8.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251583 | | 1 1 | 2 2 | 11 | | 0.919958 | | 1 1 | 3 2 | 12 | | 0.221607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073737 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044736 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040756 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9156 % Double Excitation Contribution (+/-): 0.0028 % / 2.0816 % ||T1||/||T2|| : 6.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.327809 | | 1 1 | 3 2 | 12 | | 0.920678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039385 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054880 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074135 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.060446 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.039391 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.057581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028875 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1809312109 4.9233886961 2 0.2868435427 7.8054098497 3 0.4509993706 12.2723171530 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.795905896710243 @@ 2 2 -7.689993564896047 @@ 2 3 -7.525837736994406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0044 % Double Excitation Contribution : 8.9956 % ||T1||/||T2|| : 3.1806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.871773 | | 2 1 | 2 2 | 6 | | -0.383803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110354 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154068 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117557 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082660 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115910 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066770 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190792 Printed all double excitations greater than 0.059985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8072 % Double Excitation Contribution : 8.1928 % ||T1||/||T2|| : 3.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.390034 | | 2 1 | 2 2 | 6 | | 0.874573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076433 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109493 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134291 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129165 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063693 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.111998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9363 % Double Excitation Contribution : 8.0637 % ||T1||/||T2|| : 3.3766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.956607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096198 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158283 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.120863 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097813 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191767 Printed all double excitations greater than 0.056793 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1625912952 4.4243342033 2 0.2737661715 7.4495564764 3 0.4092786910 11.1370397104 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.814245812424191 @@ 2 2 -7.703070936139018 @@ 2 3 -7.567558416612981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4309 % Double Excitation Contribution (+/-): 0.0020 % / 1.5671 % ||T1||/||T2|| : 7.9202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.829992 | | 2 1 | 2 2 | 6 | | -0.511254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043666 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064529 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047409 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036046 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050355 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030885 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0835 % Double Excitation Contribution (+/-): 0.0017 % / 1.9148 % ||T1||/||T2|| : 7.1539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.527113 | | 2 1 | 2 2 | 6 | | 0.820510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033017 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049261 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036091 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030596 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039692 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044649 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063766 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.045863 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030876 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2478 % Double Excitation Contribution (+/-): 0.0022 % / 1.7500 % ||T1||/||T2|| : 7.4881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.225394 | | 2 1 | 3 2 | 7 | | 0.962303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028536 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056985 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068737 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051725 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031122 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026474 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1809312109 4.9233886961 2 0.2868435427 7.8054098497 3 0.4509993706 12.2723171530 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.795905896710242 @@ 3 2 -7.689993564896048 @@ 3 3 -7.525837736994408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0044 % Double Excitation Contribution : 8.9956 % ||T1||/||T2|| : 3.1806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.871773 | | 3 1 | 2 2 | 6 | | -0.383803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110354 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154068 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117557 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082660 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115910 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066770 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190792 Printed all double excitations greater than 0.059985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8072 % Double Excitation Contribution : 8.1928 % ||T1||/||T2|| : 3.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.390034 | | 3 1 | 2 2 | 6 | | 0.874573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076433 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109493 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134291 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129165 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063693 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.111998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9363 % Double Excitation Contribution : 8.0637 % ||T1||/||T2|| : 3.3766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.956607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096198 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158283 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.120863 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097813 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191767 Printed all double excitations greater than 0.056793 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1625912952 4.4243342033 2 0.2737661715 7.4495564764 3 0.4092786910 11.1370397104 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.814245812424189 @@ 3 2 -7.703070936139019 @@ 3 3 -7.567558416612982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4309 % Double Excitation Contribution (+/-): 0.0020 % / 1.5671 % ||T1||/||T2|| : 7.9202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.829992 | | 3 1 | 2 2 | 6 | | -0.511254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043666 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064529 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047409 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036046 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050355 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030885 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0835 % Double Excitation Contribution (+/-): 0.0017 % / 1.9148 % ||T1||/||T2|| : 7.1539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.527113 | | 3 1 | 2 2 | 6 | | 0.820510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033017 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049261 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036091 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030596 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039692 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044649 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063766 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.045863 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030876 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2478 % Double Excitation Contribution (+/-): 0.0022 % / 1.7500 % ||T1||/||T2|| : 7.4881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.225394 | | 3 1 | 3 2 | 7 | | 0.962303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028536 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056985 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068737 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051725 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031122 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026474 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.4343706296 11.8198260923 2 0.6084044899 16.5555283288 3 0.7101753005 19.3248529584 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.542466478013346 @@ 4 2 -7.368432617772697 @@ 4 3 -7.266661807134559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3777 % Double Excitation Contribution : 10.6223 % ||T1||/||T2|| : 2.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.069597 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.069597 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087382 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106830 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149327 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121398 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077602 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.189080 Printed all double excitations greater than 0.065184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3193 % Double Excitation Contribution : 98.6807 % ||T1||/||T2|| : 0.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.114857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.499245 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.455858 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.232642 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.455858 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.309017 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.022972 Printed all double excitations greater than 0.198676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3249 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 2 2 | 6 5 | 38 | -0.636872 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.293240 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.636872 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.293240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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: 202 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 0.4353559941 11.8466392241 2 0.5894089976 16.0386346896 3 0.7151496274 19.4602112789 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.541481113518792 @@ 4 2 -7.387428110069865 @@ 4 3 -7.261687480234349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0440 % Double Excitation Contribution (+/-): 0.0018 % / 1.9542 % ||T1||/||T2|| : 7.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056821 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078754 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062776 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039683 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0055 % / 99.9945 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.483997 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458016 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.247749 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458014 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354960 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201249 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.247752 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 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 : 19.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2152 % Double Excitation Contribution (+/-): 0.0022 % / 99.7826 % ||T1||/||T2|| : 0.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.046388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.635208 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.289878 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.635207 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.289880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009278 Printed all double excitations greater than 0.199785 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9768371076384605 Iter. 1: Coupled cluster CC3 energy : -7.9768609340375809 Iter. 2: Coupled cluster CC3 energy : -7.9768649956256157 Iter. 3: Coupled cluster CC3 energy : -7.9768662736653910 Iter. 4: Coupled cluster CC3 energy : -7.9768665127169003 Iter. 5: Coupled cluster CC3 energy : -7.9768665080343588 CC3 energy converged to within 0.10D-07 is -7.976866508034 Final 2-norm of the CC vector function: 1.29276011D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9404708744 Total RSTAR energy: -7.9768371076 Total CC3 energy: -7.9768665080 +--------------------------------------------+ ! 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: 264 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= 0.282752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1421864938 3.8690913127 2 0.2470781848 6.7233394161 3 0.2827518308 7.6940687041 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.834680014217422 @@ 1 2 -7.729788323247194 @@ 1 3 -7.694114677228046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6323 % Double Excitation Contribution : 8.3677 % ||T1||/||T2|| : 3.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.898148 | | 1 1 | 3 2 | 12 | | 0.291349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8249 % Double Excitation Contribution : 7.1751 % ||T1||/||T2|| : 3.5968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086021 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162729 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099240 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092909 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192691 Printed all double excitations greater than 0.053573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1526 % Double Excitation Contribution : 7.8474 % ||T1||/||T2|| : 3.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.313362 | | 1 1 | 3 2 | 12 | | 0.894410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103596 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.148647 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.121409 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.074811 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.114341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056026 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= 0.282752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142186 3.869091 2 0.247078 6.723339 3 0.282752 7.694069 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 -7.694114677227352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6323 % Double Excitation Contribution : 8.3677 % ||T1||/||T2|| : 3.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.898148 | | 1 1 | 3 2 | 12 | | 0.291349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8249 % Double Excitation Contribution : 7.1751 % ||T1||/||T2|| : 3.5968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086021 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162729 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099240 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092909 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192691 Printed all double excitations greater than 0.053573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1526 % Double Excitation Contribution : 7.8474 % ||T1||/||T2|| : 3.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.313362 | | 1 1 | 3 2 | 12 | | 0.894410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103596 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.148647 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.121409 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.074811 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.114341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056026 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= 0.247078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142187 3.869104 2 0.247078 6.723331 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 -7.729788633334655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6323 % Double Excitation Contribution : 8.3677 % ||T1||/||T2|| : 3.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.898148 | | 1 1 | 3 2 | 12 | | 0.291350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8249 % Double Excitation Contribution : 7.1751 % ||T1||/||T2|| : 3.5968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.941397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086021 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162729 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099240 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092909 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192691 Printed all double excitations greater than 0.053573 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142188 3.869139 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.834678263002130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6323 % Double Excitation Contribution : 8.3677 % ||T1||/||T2|| : 3.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.898148 | | 1 1 | 3 2 | 12 | | 0.291350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057854 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.282177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1294827101 3.5234037732 2 0.2225107775 6.0548262564 3 0.2821850670 7.6786462765 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847383797928534 @@ 1 2 -7.754355730571291 @@ 1 3 -7.694681441031888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.0033 % / 1.2086 % ||T1||/||T2|| : 9.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.891556 | | 1 1 | 2 2 | 11 | | -0.310344 | | 1 1 | 3 2 | 12 | | 0.267293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5119 % Double Excitation Contribution (+/-): 0.0016 % / 1.4866 % ||T1||/||T2|| : 8.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251300 | | 1 1 | 2 2 | 11 | | 0.919972 | | 1 1 | 3 2 | 12 | | 0.221584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074080 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044859 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040781 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9005 % Double Excitation Contribution (+/-): 0.0029 % / 2.0966 % ||T1||/||T2|| : 6.8287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.327925 | | 1 1 | 3 2 | 12 | | 0.920530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039546 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055202 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074443 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.060702 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.039453 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.057667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028979 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= 0.282185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129483 3.523404 2 0.222511 6.054826 3 0.282185 7.678646 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 -7.694681440850524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.0033 % / 1.2086 % ||T1||/||T2|| : 9.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.891556 | | 1 1 | 2 2 | 11 | | -0.310344 | | 1 1 | 3 2 | 12 | | 0.267293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5119 % Double Excitation Contribution (+/-): 0.0016 % / 1.4866 % ||T1||/||T2|| : 8.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251300 | | 1 1 | 2 2 | 11 | | 0.919972 | | 1 1 | 3 2 | 12 | | 0.221584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074080 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044859 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040781 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9005 % Double Excitation Contribution (+/-): 0.0029 % / 2.0966 % ||T1||/||T2|| : 6.8287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.327925 | | 1 1 | 3 2 | 12 | | 0.920530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039546 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055202 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074443 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.060702 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.039453 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.057667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028979 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= 0.222511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129481 3.523362 2 0.222510 6.054794 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.754356930100133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.0033 % / 1.2086 % ||T1||/||T2|| : 9.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.891556 | | 1 1 | 2 2 | 11 | | -0.310342 | | 1 1 | 3 2 | 12 | | 0.267294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5119 % Double Excitation Contribution (+/-): 0.0016 % / 1.4866 % ||T1||/||T2|| : 8.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251295 | | 1 1 | 2 2 | 11 | | 0.919973 | | 1 1 | 3 2 | 12 | | 0.221583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074080 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044859 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040781 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024398 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129479 3.523299 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.847387632452151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.0033 % / 1.2086 % ||T1||/||T2|| : 9.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.891556 | | 1 1 | 2 2 | 11 | | -0.310342 | | 1 1 | 3 2 | 12 | | 0.267294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.450999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1809027902 4.9226153285 2 0.2868045826 7.8043496913 3 0.4510069497 12.2725233887 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.795963717843192 @@ 2 2 -7.690061925396289 @@ 2 3 -7.525859558368696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9503 % Double Excitation Contribution : 9.0497 % ||T1||/||T2|| : 3.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.871281 | | 2 1 | 2 2 | 6 | | -0.384208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190736 Printed all double excitations greater than 0.060165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7597 % Double Excitation Contribution : 8.2403 % ||T1||/||T2|| : 3.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.390506 | | 2 1 | 2 2 | 6 | | 0.874088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8865 % Double Excitation Contribution : 8.1135 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.956354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.451007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180903 4.922615 2 0.286805 7.804350 3 0.451007 12.272523 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 -7.525859558393368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9503 % Double Excitation Contribution : 9.0497 % ||T1||/||T2|| : 3.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.871281 | | 2 1 | 2 2 | 6 | | -0.384208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190736 Printed all double excitations greater than 0.060165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7597 % Double Excitation Contribution : 8.2403 % ||T1||/||T2|| : 3.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.390506 | | 2 1 | 2 2 | 6 | | 0.874088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8865 % Double Excitation Contribution : 8.1135 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.956354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.286805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180905 4.922664 2 0.286806 7.804400 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.690060064733666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9514 % Double Excitation Contribution : 9.0486 % ||T1||/||T2|| : 3.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.871293 | | 2 1 | 2 2 | 6 | | -0.384195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190737 Printed all double excitations greater than 0.060162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7597 % Double Excitation Contribution : 8.2403 % ||T1||/||T2|| : 3.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.390490 | | 2 1 | 2 2 | 6 | | 0.874095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076806 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110011 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134723 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129485 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063724 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057412 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180906 4.922693 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.795960868905271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9514 % Double Excitation Contribution : 9.0486 % ||T1||/||T2|| : 3.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.871293 | | 2 1 | 2 2 | 6 | | -0.384195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190737 Printed all double excitations greater than 0.060162 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.409279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625982636 4.4245238225 2 0.2737674674 7.4495917391 3 0.4092856890 11.1372301360 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.814268244439677 @@ 2 2 -7.703099040654252 @@ 2 3 -7.567580818997362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4204 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.829731 | | 2 1 | 2 2 | 6 | | -0.511559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0714 % Double Excitation Contribution (+/-): 0.0018 % / 1.9268 % ||T1||/||T2|| : 7.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.527343 | | 2 1 | 2 2 | 6 | | 0.820308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198062 Printed all double excitations greater than 0.027775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.0023 % / 1.7639 % ||T1||/||T2|| : 7.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.225220 | | 2 1 | 3 2 | 7 | | 0.962277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 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= 0.409286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162598 4.424524 2 0.273767 7.449592 3 0.409286 11.137230 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 -7.567580818860369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4204 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.829731 | | 2 1 | 2 2 | 6 | | -0.511559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0714 % Double Excitation Contribution (+/-): 0.0018 % / 1.9268 % ||T1||/||T2|| : 7.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.527343 | | 2 1 | 2 2 | 6 | | 0.820308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198062 Printed all double excitations greater than 0.027775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.0023 % / 1.7639 % ||T1||/||T2|| : 7.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.225220 | | 2 1 | 3 2 | 7 | | 0.962277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 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= 0.273767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162596 4.424464 2 0.273765 7.449529 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.703101343856894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4203 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.829738 | | 2 1 | 2 2 | 6 | | -0.511548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0714 % Double Excitation Contribution (+/-): 0.0018 % / 1.9268 % ||T1||/||T2|| : 7.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.527332 | | 2 1 | 2 2 | 6 | | 0.820315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033232 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049487 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036233 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030651 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039744 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198062 Printed all double excitations greater than 0.027775 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162594 4.424419 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.814272114373546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4203 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.829738 | | 2 1 | 2 2 | 6 | | -0.511548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.450999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1809027902 4.9226153285 2 0.2868045826 7.8043496913 3 0.4510069497 12.2725233887 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.795963717843193 @@ 3 2 -7.690061925396289 @@ 3 3 -7.525859558368697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9503 % Double Excitation Contribution : 9.0497 % ||T1||/||T2|| : 3.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.871281 | | 3 1 | 2 2 | 6 | | -0.384208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190736 Printed all double excitations greater than 0.060165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7597 % Double Excitation Contribution : 8.2403 % ||T1||/||T2|| : 3.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.390506 | | 3 1 | 2 2 | 6 | | 0.874088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8865 % Double Excitation Contribution : 8.1135 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.956354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.451007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180903 4.922615 2 0.286805 7.804350 3 0.451007 12.272523 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 -7.525859558393369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9503 % Double Excitation Contribution : 9.0497 % ||T1||/||T2|| : 3.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.871281 | | 3 1 | 2 2 | 6 | | -0.384208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190736 Printed all double excitations greater than 0.060165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7597 % Double Excitation Contribution : 8.2403 % ||T1||/||T2|| : 3.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.390506 | | 3 1 | 2 2 | 6 | | 0.874088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8865 % Double Excitation Contribution : 8.1135 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.956354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.286805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180905 4.922664 2 0.286806 7.804400 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.690060064733666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9514 % Double Excitation Contribution : 9.0486 % ||T1||/||T2|| : 3.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.871293 | | 3 1 | 2 2 | 6 | | -0.384195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190737 Printed all double excitations greater than 0.060162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7597 % Double Excitation Contribution : 8.2403 % ||T1||/||T2|| : 3.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.390490 | | 3 1 | 2 2 | 6 | | 0.874095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076806 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110011 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134723 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129485 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063724 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057412 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180906 4.922693 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.795960868905270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9514 % Double Excitation Contribution : 9.0486 % ||T1||/||T2|| : 3.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.871293 | | 3 1 | 2 2 | 6 | | -0.384195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190737 Printed all double excitations greater than 0.060162 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.409279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625982636 4.4245238225 2 0.2737674674 7.4495917391 3 0.4092856890 11.1372301360 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.814268244439676 @@ 3 2 -7.703099040654253 @@ 3 3 -7.567580818997363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4204 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.829731 | | 3 1 | 2 2 | 6 | | -0.511559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0714 % Double Excitation Contribution (+/-): 0.0018 % / 1.9268 % ||T1||/||T2|| : 7.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.527343 | | 3 1 | 2 2 | 6 | | 0.820308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198062 Printed all double excitations greater than 0.027775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.0023 % / 1.7639 % ||T1||/||T2|| : 7.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.225220 | | 3 1 | 3 2 | 7 | | 0.962277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 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= 0.409286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162598 4.424524 2 0.273767 7.449592 3 0.409286 11.137230 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 -7.567580818860369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4204 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.829731 | | 3 1 | 2 2 | 6 | | -0.511559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0714 % Double Excitation Contribution (+/-): 0.0018 % / 1.9268 % ||T1||/||T2|| : 7.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.527343 | | 3 1 | 2 2 | 6 | | 0.820308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198062 Printed all double excitations greater than 0.027775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.0023 % / 1.7639 % ||T1||/||T2|| : 7.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.225220 | | 3 1 | 3 2 | 7 | | 0.962277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 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= 0.273767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162596 4.424464 2 0.273765 7.449529 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.703101343856895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4203 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.829738 | | 3 1 | 2 2 | 6 | | -0.511548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0714 % Double Excitation Contribution (+/-): 0.0018 % / 1.9268 % ||T1||/||T2|| : 7.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.527332 | | 3 1 | 2 2 | 6 | | 0.820315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033232 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049487 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036233 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030651 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039744 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198062 Printed all double excitations greater than 0.027775 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162594 4.424419 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.814272114373546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4203 % Double Excitation Contribution (+/-): 0.0021 % / 1.5775 % ||T1||/||T2|| : 7.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.829738 | | 3 1 | 2 2 | 6 | | -0.511548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.710175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4343202872 11.8184562046 2 0.6059715866 16.4893256646 3 0.7077057042 19.2576518245 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.542546220855222 @@ 4 2 -7.370894921386578 @@ 4 3 -7.269160803835915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2926 % Double Excitation Contribution : 10.7074 % ||T1||/||T2|| : 2.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070355 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070355 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087942 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065528 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065528 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107203 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149732 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121609 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077615 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188990 Printed all double excitations greater than 0.065444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3433 % Double Excitation Contribution : 98.6567 % ||T1||/||T2|| : 0.1167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.115898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.500723 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.456187 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.231277 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.456187 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.308294 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.231277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.023181 Printed all double excitations greater than 0.198652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2577 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 2 2 | 6 5 | 38 | -0.637603 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.291782 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.637603 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.291782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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= 0.707706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434320 11.818457 2 0.605973 16.489370 3 0.707707 19.257697 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.269159144396474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2926 % Double Excitation Contribution : 10.7074 % ||T1||/||T2|| : 2.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070354 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070354 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087941 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065528 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065528 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107203 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149732 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121609 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077615 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188990 Printed all double excitations greater than 0.065444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3433 % Double Excitation Contribution : 98.6567 % ||T1||/||T2|| : 0.1167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.115897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.500723 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.456187 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.231277 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.456187 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.308294 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.231277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.023180 Printed all double excitations greater than 0.198652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2577 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 2 2 | 6 5 | 38 | -0.637603 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.291782 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.637603 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.291782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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= 0.605973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434322 11.818507 2 0.606038 16.491146 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.370828028860761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2935 % Double Excitation Contribution : 10.7065 % ||T1||/||T2|| : 2.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944951 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070335 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070335 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087928 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065522 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065522 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107210 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149737 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121614 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077616 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188990 Printed all double excitations greater than 0.065442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3425 % Double Excitation Contribution : 98.6575 % ||T1||/||T2|| : 0.1167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.115861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.500718 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.456185 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.231314 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.456185 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.308271 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.231314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.023173 Printed all double excitations greater than 0.198653 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434325 11.818583 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.542541571282003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2935 % Double Excitation Contribution : 10.7065 % ||T1||/||T2|| : 2.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.944951 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070335 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070335 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087928 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065522 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065522 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107210 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149737 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121614 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077616 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188990 Printed all double excitations greater than 0.065442 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.715150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4353727016 11.8470938586 2 0.5869873065 15.9727371240 3 0.7126855546 19.3931604470 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.541493806404739 @@ 4 2 -7.389879201516102 @@ 4 3 -7.264180953439399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0302 % Double Excitation Contribution (+/-): 0.0019 % / 1.9679 % ||T1||/||T2|| : 7.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057154 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079081 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062996 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039732 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0053 % / 99.9947 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.485575 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458573 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.246541 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458573 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354706 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.200005 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.246540 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.200005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 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 : 19.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2157 % Double Excitation Contribution (+/-): 0.0021 % / 99.7822 % ||T1||/||T2|| : 0.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.046442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.635940 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288404 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.635940 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009289 Printed all double excitations greater than 0.199784 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= 0.712686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435373 11.847092 2 0.586989 15.972781 3 0.712687 19.393205 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.264179302233261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0302 % Double Excitation Contribution (+/-): 0.0019 % / 1.9679 % ||T1||/||T2|| : 7.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057154 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079081 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062996 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039732 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0053 % / 99.9947 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.485575 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458573 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.246541 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458573 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354706 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.200005 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.246540 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.200005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 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 : 19.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2157 % Double Excitation Contribution (+/-): 0.0021 % / 99.7822 % ||T1||/||T2|| : 0.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.046442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.635940 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288404 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.635940 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009289 Printed all double excitations greater than 0.199784 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= 0.586989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435370 11.847018 2 0.587069 15.974950 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.389797881310057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0302 % Double Excitation Contribution (+/-): 0.0019 % / 1.9679 % ||T1||/||T2|| : 7.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057154 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079081 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062996 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039732 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0053 % / 99.9947 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.485563 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458566 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.246578 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458566 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354675 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.200014 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.246578 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.200013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 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= 0.435370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435367 11.846927 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.541499926521325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0019 % / 1.9678 % ||T1||/||T2|| : 7.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057148 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079074 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062993 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039734 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028069 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9404708744 Total MP2 energy: -7.9676523245 Total CC2 energy: -7.9677477313 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1508472 | 4.10476 | 33107.129 | 96.50 | | ^1A1 | 2 | 0.2563577 | 6.97585 | 56264.013 | 97.12 | | ^1A1 | 3 | 0.2889912 | 7.86385 | 63426.237 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1319533 | 3.59063 | 28960.402 | 99.51 | | ^3A1 | 2 | 0.2259866 | 6.14941 | 49598.336 | 99.38 | | ^3A1 | 3 | 0.2889520 | 7.86278 | 63417.640 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1897392 | 5.16307 | 41642.942 | 95.73 | | ^1B1 | 2 | 0.2944828 | 8.01328 | 64631.505 | 96.30 | | ^1B1 | 3 | 0.4607632 | 12.53800 | 101125.835 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1671538 | 4.54849 | 36686.014 | 99.48 | | ^3B1 | 2 | 0.2794579 | 7.60444 | 61333.917 | 99.18 | | ^3B1 | 3 | 0.4153618 | 11.30257 | 91161.368 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1897392 | 5.16307 | 41642.942 | 95.73 | | ^1B2 | 2 | 0.2944828 | 8.01328 | 64631.505 | 96.30 | | ^1B2 | 3 | 0.4607632 | 12.53800 | 101125.835 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1671538 | 4.54849 | 36686.014 | 99.48 | | ^3B2 | 2 | 0.2794579 | 7.60444 | 61333.917 | 99.18 | | ^3B2 | 3 | 0.4153618 | 11.30257 | 91161.368 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4467594 | 12.15694 | 98052.349 | 95.59 | | ^1A2 | 2 | 0.7321441 | 19.92265 | 160687.045 | 0.19 | | ^1A2 | 3 | 0.8706136 | 23.69060 | 191077.599 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4442586 | 12.08889 | 97503.487 | 99.42 | | ^3A2 | 2 | 0.7315559 | 19.90665 | 160557.951 | 0.00 | | ^3A2 | 3 | 0.8706145 | 23.69063 | 191077.804 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8169005513 2 ^1A1 -7.7113900208 3 ^1A1 -7.6787565269 1 ^3A1 -7.8357944302 2 ^3A1 -7.7417610839 3 ^3A1 -7.6787956980 1 ^1B1 -7.7780085251 2 ^1B1 -7.6732649230 3 ^1B1 -7.5069845179 1 ^3B1 -7.8005939529 2 ^3B1 -7.6882898422 3 ^3B1 -7.5523859706 1 ^1B2 -7.7780085251 2 ^1B2 -7.6732649230 3 ^1B2 -7.5069845179 1 ^3B2 -7.8005939529 2 ^3B2 -7.6882898422 3 ^3B2 -7.5523859706 1 ^1A2 -7.5209883550 2 ^1A2 -7.2356036763 3 ^1A2 -7.0971341251 1 ^3A2 -7.5234891543 2 ^3A2 -7.2361918709 3 ^3A2 -7.0971331878 Total SCF energy: -7.9404708744 Total RSTAR energy: -7.9677477313 Total CCSD energy: -7.9768371076 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1422566 | 3.87100 | 31221.708 | 91.70 | | ^1A1 | 2 | 0.2470681 | 6.72306 | 54225.175 | 92.86 | | ^1A1 | 3 | 0.2827520 | 7.69407 | 62056.885 | 92.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1294215 | 3.52174 | 28404.744 | 98.80 | | ^3A1 | 2 | 0.2224576 | 6.05338 | 48823.797 | 98.52 | | ^3A1 | 3 | 0.2821772 | 7.67843 | 61930.734 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1809312 | 4.92339 | 39709.810 | 91.00 | | ^1B1 | 2 | 0.2868435 | 7.80541 | 62954.880 | 91.81 | | ^1B1 | 3 | 0.4509994 | 12.27232 | 98982.920 | 91.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1625913 | 4.42433 | 35684.664 | 98.43 | | ^3B1 | 2 | 0.2737662 | 7.44956 | 60084.729 | 98.08 | | ^3B1 | 3 | 0.4092787 | 11.13704 | 89826.289 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1809312 | 4.92339 | 39709.810 | 91.00 | | ^1B2 | 2 | 0.2868435 | 7.80541 | 62954.880 | 91.81 | | ^1B2 | 3 | 0.4509994 | 12.27232 | 98982.920 | 91.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1625913 | 4.42433 | 35684.664 | 98.43 | | ^3B2 | 2 | 0.2737662 | 7.44956 | 60084.729 | 98.08 | | ^3B2 | 3 | 0.4092787 | 11.13704 | 89826.289 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4343706 | 11.81983 | 95333.333 | 89.38 | | ^1A2 | 2 | 0.6084045 | 16.55553 | 133529.350 | 1.32 | | ^1A2 | 3 | 0.7101753 | 19.32485 | 155865.461 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4353560 | 11.84664 | 95549.595 | 98.04 | | ^3A2 | 2 | 0.5894090 | 16.03863 | 129360.321 | 0.00 | | ^3A2 | 3 | 0.7151496 | 19.46021 | 156957.199 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8345805353 2 ^1A1 -7.7297690284 3 ^1A1 -7.6940851318 1 ^3A1 -7.8474155687 2 ^3A1 -7.7543795187 3 ^3A1 -7.6946599201 1 ^1B1 -7.7959058967 2 ^1B1 -7.6899935649 3 ^1B1 -7.5258377370 1 ^3B1 -7.8142458124 2 ^3B1 -7.7030709361 3 ^3B1 -7.5675584166 1 ^1B2 -7.7959058967 2 ^1B2 -7.6899935649 3 ^1B2 -7.5258377370 1 ^3B2 -7.8142458124 2 ^3B2 -7.7030709361 3 ^3B2 -7.5675584166 1 ^1A2 -7.5424664780 2 ^1A2 -7.3684326178 3 ^1A2 -7.2666618071 1 ^3A2 -7.5414811135 2 ^3A2 -7.3874281101 3 ^3A2 -7.2616874802 Total SCF energy: -7.9404708744 Total RSTAR energy: -7.9768371076 Total CC3 energy: -7.9768665080 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1421882 | 3.86914 | 31206.712 | 91.63 | | ^1A1 | 2 | 0.2470779 | 6.72333 | 54227.325 | 92.82 | | ^1A1 | 3 | 0.2827518 | 7.69407 | 62056.853 | 92.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1294789 | 3.52330 | 28417.328 | 98.79 | | ^3A1 | 2 | 0.2225096 | 6.05479 | 48835.207 | 98.51 | | ^3A1 | 3 | 0.2821851 | 7.67865 | 61932.463 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1809056 | 4.92269 | 39704.198 | 90.95 | | ^1B1 | 2 | 0.2868064 | 7.80440 | 62946.738 | 91.76 | | ^1B1 | 3 | 0.4510069 | 12.27252 | 98984.583 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1625944 | 4.42442 | 35685.344 | 98.42 | | ^3B1 | 2 | 0.2737652 | 7.44953 | 60084.508 | 98.07 | | ^3B1 | 3 | 0.4092857 | 11.13723 | 89827.825 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1809056 | 4.92269 | 39704.198 | 90.95 | | ^1B2 | 2 | 0.2868064 | 7.80440 | 62946.738 | 91.76 | | ^1B2 | 3 | 0.4510069 | 12.27252 | 98984.583 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1625944 | 4.42442 | 35685.344 | 98.42 | | ^3B2 | 2 | 0.2737652 | 7.44953 | 60084.508 | 98.07 | | ^3B2 | 3 | 0.4092857 | 11.13723 | 89827.825 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4343249 | 11.81858 | 95323.305 | 89.29 | | ^1A2 | 2 | 0.6060385 | 16.49115 | 133010.071 | 1.34 | | ^1A2 | 3 | 0.7077074 | 19.25770 | 155323.811 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4353666 | 11.84693 | 95551.919 | 98.03 | | ^3A2 | 2 | 0.5870686 | 15.97495 | 128846.669 | 0.00 | | ^3A2 | 3 | 0.7126872 | 19.39321 | 156416.760 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8346782630 2 ^1A1 -7.7297886333 3 ^1A1 -7.6941146772 1 ^3A1 -7.8473876325 2 ^3A1 -7.7543569301 3 ^3A1 -7.6946814409 1 ^1B1 -7.7959608689 2 ^1B1 -7.6900600647 3 ^1B1 -7.5258595584 1 ^3B1 -7.8142721144 2 ^3B1 -7.7031013439 3 ^3B1 -7.5675808189 1 ^1B2 -7.7959608689 2 ^1B2 -7.6900600647 3 ^1B2 -7.5258595584 1 ^3B2 -7.8142721144 2 ^3B2 -7.7031013439 3 ^3B2 -7.5675808189 1 ^1A2 -7.5425415713 2 ^1A2 -7.3708280289 3 ^1A2 -7.2691591444 1 ^3A2 -7.5414999265 2 ^3A2 -7.3897978813 3 ^3A2 -7.2641793022 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 179.379 27.404 Date and time (Linux) : Wed Oct 9 17:20:34 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 0 seconds Total wall time used in DALTON: 27.46 seconds Date and time (Linux) : Wed Oct 9 17:20:34 2019 Host name : nazare070.cluster